raw/materials_project/materials_project-part-155.jsonl

{"cif": "# generated using pymatgen\ndata_Bi2S\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   4.16836723\n_cell_length_b   7.52570374\n_cell_length_c   11.88472500\n_cell_angle_alpha   90.00000000\n_cell_angle_beta   90.00000000\n_cell_angle_gamma   104.76983081\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   Bi2S\n_chemical_formula_sum   'Bi8 S4'\n_cell_volume   360.50370337\n_cell_formula_units_Z   4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n  1  'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _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  0.46277100  0.99094600  0.34745100  1.0\n  Bi  Bi1  1  0.03722900  0.00905400  0.84745100  1.0\n  Bi  Bi2  1  0.53722900  0.00905400  0.65254900  1.0\n  Bi  Bi3  1  0.96277100  0.99094600  0.15254900  1.0\n  Bi  Bi4  1  0.79717200  0.62535200  0.37911000  1.0\n  Bi  Bi5  1  0.70282800  0.37464800  0.87911000  1.0\n  Bi  Bi6  1  0.20282800  0.37464800  0.62089000  1.0\n  Bi  Bi7  1  0.29717200  0.62535200  0.12089000  1.0\n  S  S8  1  0.32485700  0.65305600  0.89966200  1.0\n  S  S9  1  0.17514300  0.34694400  0.39966200  1.0\n  S  S10  1  0.67514300  0.34694400  0.10033800  1.0\n  S  S11  1  0.82485700  0.65305600  0.60033800  1.0\n", "composition": {"Bi": 8.0, "S": 4.0}, "description": "", "elements": ["Bi", "S"], "formula": "Bi2S", "identifiers": {"materials_project_id": "mp-1103100"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 8.291569999828726, "energy_above_hull": 0.16793873583333152, "formation_energy_per_atom": -0.06240319149305643, "is_stable": false, "ordering": "NM", "theoretical": false, "total_magnetization": 2e-07, "volume": 360.50370336976675}, "record_id": "mp-1103100", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 4.1683672268960414, "alpha": 90.0, "b": 7.525703740386543, "beta": 90.0, "c": 11.884725, "gamma": 104.76983080912642, "matrix": [[0.04549, 0.0, -4.168119], [-7.297542, 0.0, 1.839048], [0.0, 11.884725, 0.0]], "pbc": [true, true, true], "volume": 360.50370336976675}, "properties": {}, "sites": [{"abc": [0.462771, 0.990946, 0.347451], "label": "Bi", "properties": {"magmom": 0.001}, "species": [{"element": "Bi", "occu": 1.0}], "xyz": [-7.210418601942, 4.129359585975, -0.10648733834099988]}, {"abc": [0.037229, 0.009054, 0.847451], "label": "Bi", "properties": {"magmom": -0.001}, "species": [{"element": "Bi", "occu": 1.0}], "xyz": [-0.064378398058, 10.071722085974999, -0.138524161659]}, {"abc": [0.537229, 0.009054, 0.652549], "label": "Bi", "properties": {"magmom": -0.0}, "species": [{"element": "Bi", "occu": 1.0}], "xyz": [-0.041633398057999996, 7.755365414025, -2.222583661659]}, {"abc": [0.962771, 0.990946, 0.152549], "label": "Bi", "properties": {"magmom": 0.0}, "species": [{"element": "Bi", "occu": 1.0}], "xyz": [-7.1876736019420004, 1.813002914025, -2.190546838341]}, {"abc": [0.797172, 0.625352, 0.37911], "label": "Bi", "properties": {"magmom": 0.001}, "species": [{"element": "Bi", "occu": 1.0}], "xyz": [-4.527269130504, 4.50561809475, -2.1726554145719996]}, {"abc": [0.702828, 0.374648, 0.87911], "label": "Bi", "properties": {"magmom": -0.001}, "species": [{"element": "Bi", "occu": 1.0}], "xyz": [-2.702037869496, 10.44798059475, -2.240475085428]}, {"abc": [0.202828, 0.374648, 0.62089], "label": "Bi", "properties": {"magmom": -0.001}, "species": [{"element": "Bi", "occu": 1.0}], "xyz": [-2.724782869496, 7.3791069052500005, -0.15641558542800005]}, {"abc": [0.297172, 0.625352, 0.12089], "label": "Bi", "properties": {"magmom": 0.001}, "species": [{"element": "Bi", "occu": 1.0}], "xyz": [-4.550014130504, 1.43674440525, -0.08859591457199989]}, {"abc": [0.324857, 0.653056, 0.899662], "label": "S", "properties": {"magmom": -0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [-4.750925843421999, 10.692235462949998, -0.1530413032950002]}, {"abc": [0.175143, 0.346944, 0.399662], "label": "S", "properties": {"magmom": 0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [-2.5238711565779997, 4.74987296295, -0.09197019670500006]}, {"abc": [0.675143, 0.346944, 0.100338], "label": "S", "properties": {"magmom": -0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [-2.5011261565779996, 1.19248953705, -2.176029696705]}, {"abc": [0.824857, 0.653056, 0.600338], "label": "S", "properties": {"magmom": 0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [-4.728180843421999, 7.13485203705, -2.2371008032949997]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Monoclinic", "hall": "-P 2ybc", "number": 14, "point_group": "2/m", "symbol": "P2_1/c", "symprec": 0.1, "version": "2.7.0"}}}
{"cif": "# generated using pymatgen\ndata_Bi2S3\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   3.99779374\n_cell_length_b   11.16061767\n_cell_length_c   11.59359075\n_cell_angle_alpha   90.00364666\n_cell_angle_beta   89.99999786\n_cell_angle_gamma   90.00002597\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   Bi2S3\n_chemical_formula_sum   'Bi8 S12'\n_cell_volume   517.28106211\n_cell_formula_units_Z   4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n  1  'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _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  0.25000010  0.32637965  0.51754788  1.0\n  Bi  Bi1  1  0.74999999  0.67365107  0.48251082  1.0\n  Bi  Bi2  1  0.75000002  0.82634512  0.98244045  1.0\n  Bi  Bi3  1  0.25000005  0.17369141  0.01751866  1.0\n  Bi  Bi4  1  0.74999989  0.03267636  0.65646596  1.0\n  Bi  Bi5  1  0.24999993  0.96731782  0.34355406  1.0\n  Bi  Bi6  1  0.25000000  0.53259980  0.84351461  1.0\n  Bi  Bi7  1  0.74999976  0.46734378  0.15645014  1.0\n  S  S8  1  0.75000005  0.37128529  0.95178602  1.0\n  S  S9  1  0.25000002  0.62870275  0.04819464  1.0\n  S  S10  1  0.25000005  0.87129045  0.54820722  1.0\n  S  S11  1  0.75000001  0.12872692  0.45181387  1.0\n  S  S12  1  0.74999994  0.44358787  0.62159079  1.0\n  S  S13  1  0.25000012  0.55637226  0.37844217  1.0\n  S  S14  1  0.25000000  0.94359931  0.87841188  1.0\n  S  S15  1  0.75000007  0.05641569  0.12154260  1.0\n  S  S16  1  0.24999999  0.30869307  0.21063429  1.0\n  S  S17  1  0.74999996  0.69129921  0.78934346  1.0\n  S  S18  1  0.75000005  0.80871799  0.28936034  1.0\n  S  S19  1  0.24999999  0.19130320  0.71067316  1.0\n", "composition": {"Bi": 8.0, "S": 12.0}, "description": "", "elements": ["Bi", "S"], "formula": "Bi2S3", "identifiers": {"materials_project_id": "mp-22856"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 1.3653000000000004, "density": 6.60202629436146, "energy_above_hull": 0.0, "formation_energy_per_atom": -0.414615469187504, "is_stable": true, "ordering": "Unknown", "theoretical": false, "total_magnetization": 0.0, "volume": 517.2810621133061}, "record_id": "mp-22856", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 3.9977937400000676, "alpha": 90.00364665713421, "b": 11.160617665700261, "beta": 89.99999786471612, "c": 11.593590745820173, "gamma": 90.00002596620081, "matrix": [[3.99779374, -7.3e-07, 8e-08], [-3.02e-06, 11.16061766, -0.00035669], [2e-07, -0.00036736, 11.59359074]], "pbc": [true, true, true], "volume": 517.2810621133061}, "properties": {}, "sites": [{"abc": [0.2500001, 0.32637965, 0.51754788], "label": "Bi", "properties": {}, "species": [{"element": "Bi", "occu": 1.0}], "xyz": [0.999447952622407, 3.6424081767653496, 6.00012191271728]}, {"abc": [0.74999999, 0.67365107, 0.48251082], "label": "Bi", "properties": {}, "species": [{"element": "Bi", "occu": 1.0}], "xyz": [2.998343327097995, 7.518184225845069, 5.593792750101648]}, {"abc": [0.75000002, 0.82634512, 0.98244045], "label": "Bi", "properties": {}, "species": [{"element": "Bi", "occu": 1.0}], "xyz": [2.998343085881702, 9.222160482703092, 11.389717814680582]}, {"abc": [0.25000005, 0.17369141, 0.01751866], "label": "Bi", "properties": {}, "species": [{"element": "Bi", "occu": 1.0}], "xyz": [0.9994481138453607, 1.9384967996813265, 0.20304224036417948]}, {"abc": [0.74999989, 0.03267636, 0.65646596], "label": "Bi", "properties": {}, "species": [{"element": "Bi", "occu": 1.0}], "xyz": [2.998344897853273, 0.36444665364553236, 7.610786079650353]}, {"abc": [0.24999993, 0.96731782, 0.34355406], "label": "Bi", "properties": {}, "species": [{"element": "Bi", "occu": 1.0}], "xyz": [0.999445302565434, 10.795737954205268, 3.982680156112183]}, {"abc": [0.25, 0.5325998, 0.84351461], "label": "Bi", "properties": {}, "species": [{"element": "Bi", "occu": 1.0}], "xyz": [0.999446995251526, 5.943832677565338, 9.779173218528049]}, {"abc": [0.74999976, 0.46734378, 0.15645014], "label": "Bi", "properties": {}, "species": [{"element": "Bi", "occu": 1.0}], "xyz": [2.998342965441315, 5.2157872233359, 1.813652257522796]}, {"abc": [0.75000005, 0.37128529, 0.95178602], "label": "S", "properties": {}, "species": [{"element": "S", "occu": 1.0}], "xyz": [2.9983445739653156, 4.143422968859878, 11.03448521418337]}, {"abc": [0.25000002, 0.62870275, 0.04819464], "label": "S", "properties": {}, "species": [{"element": "S", "occu": 1.0}], "xyz": [0.9994466259124978, 7.016693127257599, 0.5585247000377377]}, {"abc": [0.25000005, 0.87129045, 0.54820722], "label": "S", "properties": {}, "species": [{"element": "S", "occu": 1.0}], "xyz": [0.9994461132339719, 9.723938011354972, 6.355379388802536]}, {"abc": [0.75000001, 0.12872692, 0.45181387], "label": "S", "properties": {}, "species": [{"element": "S", "occu": 1.0}], "xyz": [2.9983450465854133, 1.4365054108261166, 5.23809924383047]}, {"abc": [0.74999994, 0.44358787, 0.62159079], "label": "S", "properties": {}, "species": [{"element": "S", "occu": 1.0}], "xyz": [2.9983438498151664, 4.950485720591214, 7.206311063655929]}, {"abc": [0.25000012, 0.55637226, 0.37844217], "label": "S", "properties": {}, "species": [{"element": "S", "occu": 1.0}], "xyz": [0.9994473101794575, 6.2093188634744525, 4.387305205316096]}, {"abc": [0.25, 0.94359931, 0.87841188], "label": "S", "properties": {}, "species": [{"element": "S", "occu": 1.0}], "xyz": [0.9994457610124599, 10.530828247261578, 10.183611285436108]}, {"abc": [0.75000007, 0.05641569, 0.1215426], "label": "S", "properties": {}, "species": [{"element": "S", "occu": 1.0}], "xyz": [2.9983454387786983, 0.6295887487254983, 1.4090950989630635]}, {"abc": [0.24999999, 0.30869307, 0.21063429], "label": "S", "properties": {}, "species": [{"element": "S", "occu": 1.0}], "xyz": [0.9994475048958492, 3.4451277674488487, 2.4418976663393357]}, {"abc": [0.74999996, 0.69129921, 0.78934346], "label": "S", "properties": {}, "species": [{"element": "S", "occu": 1.0}], "xyz": [2.9983432152333283, 7.7150356507566125, 9.151078509020342]}, {"abc": [0.75000005, 0.80871799, 0.28936034], "label": "S", "properties": {}, "species": [{"element": "S", "occu": 1.0}], "xyz": [2.998343120433425, 9.025685434239165, 3.3544369567274024]}, {"abc": [0.24999999, 0.1913032, 0.71067316], "label": "S", "properties": {}, "species": [{"element": "S", "occu": 1.0}], "xyz": [0.9994479594210306, 2.1348006169424614, 8.23918555100413]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Orthorhombic", "hall": "-P 2ac 2n", "number": 62, "point_group": "mmm", "symbol": "Pnma", "symprec": 0.1, "version": "2.7.0"}}}
{"cif": "# generated using pymatgen\ndata_BiS\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   12.22808424\n_cell_length_b   12.22808424\n_cell_length_c   15.24353000\n_cell_angle_alpha   90.00000000\n_cell_angle_beta   90.00000000\n_cell_angle_gamma   153.26767871\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   BiS\n_chemical_formula_sum   'Bi10 S10'\n_cell_volume   1025.28344496\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  Bi  Bi0  1  0.79062000  0.15889000  0.10005000  1.0\n  Bi  Bi1  1  0.15889000  0.79062000  0.89995000  1.0\n  Bi  Bi2  1  0.79062000  0.15889000  0.89995000  1.0\n  Bi  Bi3  1  0.15889000  0.79062000  0.10005000  1.0\n  Bi  Bi4  1  0.66767600  0.29587900  0.30149300  1.0\n  Bi  Bi5  1  0.29587900  0.66767600  0.69850700  1.0\n  Bi  Bi6  1  0.66767600  0.29587900  0.69850700  1.0\n  Bi  Bi7  1  0.29587900  0.66767600  0.30149300  1.0\n  Bi  Bi8  1  0.79922100  0.17016900  0.50000000  1.0\n  Bi  Bi9  1  0.17016900  0.79922100  0.50000000  1.0\n  S  S10  1  0.67321100  0.27591600  0.12278300  1.0\n  S  S11  1  0.27591600  0.67321100  0.87721700  1.0\n  S  S12  1  0.67321100  0.27591600  0.87721700  1.0\n  S  S13  1  0.27591600  0.67321100  0.12278300  1.0\n  S  S14  1  0.78941100  0.18521800  0.31544800  1.0\n  S  S15  1  0.18521800  0.78941100  0.68455200  1.0\n  S  S16  1  0.78941100  0.18521800  0.68455200  1.0\n  S  S17  1  0.18521800  0.78941100  0.31544800  1.0\n  S  S18  1  0.67578700  0.28318100  0.50000000  1.0\n  S  S19  1  0.28318100  0.67578700  0.50000000  1.0\n", "composition": {"Bi": 10.0, "S": 10.0}, "description": "", "elements": ["Bi", "S"], "formula": "BiS", "identifiers": {"materials_project_id": "mp-28677"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 3.9039477917330774, "energy_above_hull": 0.2280339125000026, "formation_energy_per_atom": -0.11747897848957223, "is_stable": false, "ordering": "NM", "theoretical": false, "total_magnetization": 0.6012533, "volume": 1025.2834449554955}, "record_id": "mp-28677", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 12.228084244627121, "alpha": 90.0, "b": 12.228084244627121, "beta": 90.0, "c": 15.24353, "gamma": 153.26767871029782, "matrix": [[2.826807, -11.896857, 0.0], [2.826807, 11.896857, 0.0], [0.0, 0.0, 15.24353]], "pbc": [true, true, true], "volume": 1025.2834449554955}, "properties": {}, "sites": [{"abc": [0.79062, 0.15889, 0.10005], "label": "Bi", "properties": {"magmom": 0.024}, "species": [{"element": "Bi", "occu": 1.0}], "xyz": [2.68408151457, -7.51560147261, 1.5251151765]}, {"abc": [0.15889, 0.79062, 0.89995], "label": "Bi", "properties": {"magmom": 0.024}, "species": [{"element": "Bi", "occu": 1.0}], "xyz": [2.68408151457, 7.51560147261, 13.7184148235]}, {"abc": [0.79062, 0.15889, 0.89995], "label": "Bi", "properties": {"magmom": 0.024}, "species": [{"element": "Bi", "occu": 1.0}], "xyz": [2.68408151457, -7.51560147261, 13.7184148235]}, {"abc": [0.15889, 0.79062, 0.10005], "label": "Bi", "properties": {"magmom": 0.024}, "species": [{"element": "Bi", "occu": 1.0}], "xyz": [2.68408151457, 7.51560147261, 1.5251151765]}, {"abc": [0.667676, 0.295879, 0.301493], "label": "Bi", "properties": {"magmom": 0.018}, "species": [{"element": "Bi", "occu": 1.0}], "xyz": [2.7237840188850004, -4.423215742029001, 4.59581759029]}, {"abc": [0.295879, 0.667676, 0.698507], "label": "Bi", "properties": {"magmom": 0.018}, "species": [{"element": "Bi", "occu": 1.0}], "xyz": [2.7237840188850004, 4.423215742029001, 10.64771240971]}, {"abc": [0.667676, 0.295879, 0.698507], "label": "Bi", "properties": {"magmom": 0.018}, "species": [{"element": "Bi", "occu": 1.0}], "xyz": [2.7237840188850004, -4.423215742029001, 10.64771240971]}, {"abc": [0.295879, 0.667676, 0.301493], "label": "Bi", "properties": {"magmom": 0.018}, "species": [{"element": "Bi", "occu": 1.0}], "xyz": [2.7237840188850004, 4.423215742029001, 4.59581759029]}, {"abc": [0.799221, 0.170169, 0.5], "label": "Bi", "properties": {"magmom": 0.065}, "species": [{"element": "Bi", "occu": 1.0}], "xyz": [2.74027843773, -7.483741689564001, 7.621765]}, {"abc": [0.170169, 0.799221, 0.5], "label": "Bi", "properties": {"magmom": 0.065}, "species": [{"element": "Bi", "occu": 1.0}], "xyz": [2.74027843773, 7.483741689564001, 7.621765]}, {"abc": [0.673211, 0.275916, 0.122783], "label": "S", "properties": {"magmom": 0.006}, "species": [{"element": "S", "occu": 1.0}], "xyz": [2.6829988474890003, -4.726561801815, 1.87164634399]}, {"abc": [0.275916, 0.673211, 0.877217], "label": "S", "properties": {"magmom": 0.006}, "species": [{"element": "S", "occu": 1.0}], "xyz": [2.6829988474890003, 4.726561801815, 13.37188365601]}, {"abc": [0.673211, 0.275916, 0.877217], "label": "S", "properties": {"magmom": 0.006}, "species": [{"element": "S", "occu": 1.0}], "xyz": [2.6829988474890003, -4.726561801815, 13.37188365601]}, {"abc": [0.275916, 0.673211, 0.122783], "label": "S", "properties": {"magmom": 0.006}, "species": [{"element": "S", "occu": 1.0}], "xyz": [2.6829988474890003, 4.726561801815, 1.87164634399]}, {"abc": [0.789411, 0.185218, 0.315448], "label": "S", "properties": {"magmom": 0.002}, "species": [{"element": "S", "occu": 1.0}], "xyz": [2.755088079603, -7.1879977214010005, 4.80854105144]}, {"abc": [0.185218, 0.789411, 0.684552], "label": "S", "properties": {"magmom": 0.002}, "species": [{"element": "S", "occu": 1.0}], "xyz": [2.755088079603, 7.1879977214010005, 10.434988948560001]}, {"abc": [0.789411, 0.185218, 0.684552], "label": "S", "properties": {"magmom": 0.002}, "species": [{"element": "S", "occu": 1.0}], "xyz": [2.755088079603, -7.1879977214010005, 10.434988948560001]}, {"abc": [0.185218, 0.789411, 0.315448], "label": "S", "properties": {"magmom": 0.002}, "species": [{"element": "S", "occu": 1.0}], "xyz": [2.755088079603, 7.1879977214010005, 4.80854105144]}, {"abc": [0.675787, 0.283181, 0.5], "label": "S", "properties": {"magmom": 0.01}, "species": [{"element": "S", "occu": 1.0}], "xyz": [2.710817455176, -4.670777439342, 7.621765]}, {"abc": [0.283181, 0.675787, 0.5], "label": "S", "properties": {"magmom": 0.01}, "species": [{"element": "S", "occu": 1.0}], "xyz": [2.710817455176, 4.670777439342, 7.621765]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Orthorhombic", "hall": "A 2 -2", "number": 38, "point_group": "mm2", "symbol": "Amm2", "symprec": 0.1, "version": "2.7.0"}}}
{"cif": "# generated using pymatgen\ndata_BiS\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   21.48539602\n_cell_length_b   18.24854853\n_cell_length_c   12.03039639\n_cell_angle_alpha   87.89629169\n_cell_angle_beta   58.07859164\n_cell_angle_gamma   34.02511668\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   BiS\n_chemical_formula_sum   'Bi12 S12'\n_cell_volume   1196.50522646\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  Bi  Bi0  1  0.34948500  0.73484200  0.28310100  1.0\n  Bi  Bi1  1  0.50117900  0.91635200  0.13229300  1.0\n  Bi  Bi2  1  0.45017600  0.13229300  0.91635200  1.0\n  Bi  Bi3  1  0.67363300  0.07335000  0.95950900  1.0\n  Bi  Bi4  1  0.26515800  0.65051500  0.36742900  1.0\n  Bi  Bi5  1  0.29350900  0.95950900  0.07335000  1.0\n  Bi  Bi6  1  0.04049100  0.70649100  0.32636700  1.0\n  Bi  Bi7  1  0.86770700  0.54982400  0.49882100  1.0\n  Bi  Bi8  1  0.08364800  0.49882100  0.54982400  1.0\n  Bi  Bi9  1  0.71689900  0.36742900  0.65051500  1.0\n  Bi  Bi10  1  0.92665000  0.32636700  0.70649100  1.0\n  Bi  Bi11  1  0.63257100  0.28310100  0.73484200  1.0\n  S  S12  1  0.74356500  0.15411400  0.86360300  1.0\n  S  S13  1  0.41643000  0.84859600  0.18857900  1.0\n  S  S14  1  0.23871800  0.86360300  0.15411400  1.0\n  S  S15  1  0.13639700  0.76128200  0.25643500  1.0\n  S  S16  1  0.15140400  0.58357000  0.45360600  1.0\n  S  S17  1  0.84588600  0.25643500  0.76128200  1.0\n  S  S18  1  0.56820600  0.01099100  0.03909900  1.0\n  S  S19  1  0.38170400  0.03909900  0.01099100  1.0\n  S  S20  1  0.81142100  0.45360600  0.58357000  1.0\n  S  S21  1  0.54639400  0.18857900  0.84859600  1.0\n  S  S22  1  0.98900900  0.43179400  0.61829600  1.0\n  S  S23  1  0.96090100  0.61829600  0.43179400  1.0\n", "composition": {"Bi": 12.0, "S": 12.0}, "description": "", "elements": ["Bi", "S"], "formula": "BiS", "identifiers": {"materials_project_id": "mp-581693"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 4.014344060332268, "energy_above_hull": 0.22995689250000595, "formation_energy_per_atom": -0.11555599848957836, "is_stable": false, "ordering": "NM", "theoretical": false, "total_magnetization": 0.0074198, "volume": 1196.5052264612877}, "record_id": "mp-581693", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 21.48539602438801, "alpha": 87.89629168721963, "b": 18.248548533390622, "beta": 58.0785916369496, "c": 12.030396387784277, "gamma": 34.02511667583077, "matrix": [[0.0, 11.690662, 18.026388], [2.838813, 0.0, 18.026388], [2.838813, 11.690662, 0.0]], "pbc": [true, true, true], "volume": 1196.5052264612877}, "properties": {}, "sites": [{"abc": [0.349485, 0.734842, 0.283101], "label": "Bi", "properties": {"magmom": 0.0}, "species": [{"element": "Bi", "occu": 1.0}], "xyz": [2.889749821659, 7.395349111931999, 19.546499220876]}, {"abc": [0.501179, 0.916352, 0.132293], "label": "Bi", "properties": {"magmom": -0.0}, "species": [{"element": "Bi", "occu": 1.0}], "xyz": [2.976907058385, 7.4057070384640005, 25.552963808028004]}, {"abc": [0.450176, 0.132293, 0.916352], "label": "Bi", "properties": {"magmom": -0.0}, "species": [{"element": "Bi", "occu": 1.0}], "xyz": [2.976907058385, 15.975616961536, 10.499812191972]}, {"abc": [0.673633, 0.07335, 0.959509], "label": "Bi", "properties": {"magmom": -0.0}, "species": [{"element": "Bi", "occu": 1.0}], "xyz": [2.9320935563669996, 19.092511120003998, 13.465405387404001]}, {"abc": [0.265158, 0.650515, 0.367429], "label": "Bi", "properties": {"magmom": 0.0}, "species": [{"element": "Bi", "occu": 1.0}], "xyz": [2.889752660472, 7.395360802593999, 16.506276779124]}, {"abc": [0.293509, 0.959509, 0.07335], "label": "Bi", "properties": {"magmom": -0.0}, "species": [{"element": "Bi", "occu": 1.0}], "xyz": [2.9320935563669996, 4.288824570658, 22.587388638984]}, {"abc": [0.040491, 0.706491, 0.326367], "label": "Bi", "properties": {"magmom": -0.0}, "species": [{"element": "Bi", "occu": 1.0}], "xyz": [2.9320907175540003, 4.288812879996, 13.465387361016]}, {"abc": [0.867707, 0.549824, 0.498821], "label": "Bi", "properties": {"magmom": -0.0}, "species": [{"element": "Bi", "occu": 1.0}], "xyz": [2.9769070583849997, 15.975616961535998, 25.552963808028004]}, {"abc": [0.083648, 0.498821, 0.549824], "label": "Bi", "properties": {"magmom": -0.0}, "species": [{"element": "Bi", "occu": 1.0}], "xyz": [2.9769070583849997, 7.405707038464, 10.499812191972001]}, {"abc": [0.716899, 0.367429, 0.650515], "label": "Bi", "properties": {"magmom": 0.0}, "species": [{"element": "Bi", "occu": 1.0}], "xyz": [2.889752660472, 15.985974888067997, 19.546517247264]}, {"abc": [0.92665, 0.326367, 0.706491], "label": "Bi", "properties": {"magmom": -0.0}, "species": [{"element": "Bi", "occu": 1.0}], "xyz": [2.9320907175540003, 19.092499429342, 22.587370612596004]}, {"abc": [0.632571, 0.283101, 0.734842], "label": "Bi", "properties": {"magmom": 0.0}, "species": [{"element": "Bi", "occu": 1.0}], "xyz": [2.889749821659, 15.985963197405999, 16.506258752736002]}, {"abc": [0.743565, 0.154114, 0.863603], "label": "S", "properties": {"magmom": 0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [2.889108249921, 18.788857865216, 16.181909953452003]}, {"abc": [0.41643, 0.848596, 0.188579], "label": "S", "properties": {"magmom": 0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [2.944345873275, 7.072955725958, 22.803849506088]}, {"abc": [0.238718, 0.863603, 0.154114], "label": "S", "properties": {"magmom": 0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [2.889108249921, 4.592466134784, 19.870866046548002]}, {"abc": [0.136397, 0.761282, 0.256435], "label": "S", "properties": {"magmom": 0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [2.889108249921, 4.592466134784, 16.181909953452]}, {"abc": [0.151404, 0.58357, 0.453606], "label": "S", "properties": {"magmom": 0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [2.944348712088, 7.07296741662, 13.248926493912002]}, {"abc": [0.845886, 0.256435, 0.761282], "label": "S", "properties": {"magmom": 0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [2.889108249921, 18.788857865216002, 19.870866046548002]}, {"abc": [0.568206, 0.010991, 0.039099], "label": "S", "properties": {"magmom": 0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [0.14219614317, 7.09979748591, 10.440829850436]}, {"abc": [0.381704, 0.039099, 0.010991], "label": "S", "properties": {"magmom": 0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [0.14219614317, 4.59086451409, 7.585558149564]}, {"abc": [0.811421, 0.453606, 0.58357], "label": "S", "properties": {"magmom": 0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [2.944348712088, 16.308368274042, 22.803867532475998]}, {"abc": [0.546394, 0.188579, 0.848596], "label": "S", "properties": {"magmom": 0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [2.944345873275, 16.30835658338, 13.248908467524]}, {"abc": [0.989009, 0.431794, 0.618296], "label": "S", "properties": {"magmom": 0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [2.9810091431699997, 18.79045948591, 25.611946149564]}, {"abc": [0.960901, 0.618296, 0.431794], "label": "S", "properties": {"magmom": 0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [2.9810091431699997, 16.28152651409, 28.467217850436]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Orthorhombic", "hall": "F 2 -2", "number": 42, "point_group": "mm2", "symbol": "Fmm2", "symprec": 0.1, "version": "2.7.0"}}}
{"cif": "# generated using pymatgen\ndata_BiS\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   3.99641514\n_cell_length_b   3.99641514\n_cell_length_c   11.05036499\n_cell_angle_alpha   83.86280607\n_cell_angle_beta   83.86280607\n_cell_angle_gamma   89.13642675\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   BiS\n_chemical_formula_sum   'Bi2 S2'\n_cell_volume   174.47067767\n_cell_formula_units_Z   2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n  1  'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _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  0.81082500  0.81082500  0.34270900  1.0\n  Bi  Bi1  1  0.18917500  0.18917500  0.65729100  1.0\n  S  S2  1  0.26639100  0.26639100  0.38559500  1.0\n  S  S3  1  0.73360900  0.73360900  0.61440500  1.0\n", "composition": {"Bi": 2.0, "S": 2.0}, "description": "", "elements": ["Bi", "S"], "formula": "BiS", "identifiers": {"materials_project_id": "mp-1064840"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 4.588338962430045, "energy_above_hull": 0.29395855250000125, "formation_energy_per_atom": -0.05155433848958069, "is_stable": false, "ordering": "NM", "theoretical": false, "total_magnetization": 0.0126345, "volume": 174.47067767262908}, "record_id": "mp-1064840", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 3.9964151383358564, "alpha": 83.86280607184163, "b": 3.9964151383358564, "beta": 83.86280607184163, "c": 11.050364986156296, "gamma": 89.13642675347243, "matrix": [[2.804516, 2.847108, 0.0], [-2.804516, 2.847108, 0.0], [0.0, 1.658287, 10.92523]], "pbc": [true, true, true], "volume": 174.47067767262908}, "properties": {}, "sites": [{"abc": [0.810825, 0.810825, 0.342709], "label": "Bi", "properties": {"magmom": 0.002}, "species": [{"element": "Bi", "occu": 1.0}], "xyz": [0.0, 5.185322567683, 3.74417464807]}, {"abc": [0.189175, 0.189175, 0.657291], "label": "Bi", "properties": {"magmom": 0.002}, "species": [{"element": "Bi", "occu": 1.0}], "xyz": [0.0, 2.167180432317, 7.18105535193]}, {"abc": [0.266391, 0.266391, 0.385595], "label": "S", "properties": {"magmom": 0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [0.0, 2.156315070221, 4.212714061850001]}, {"abc": [0.733609, 0.733609, 0.614405], "label": "S", "properties": {"magmom": 0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [0.0, 5.196187929779, 6.71251593815]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Monoclinic", "hall": "-C 2y", "number": 12, "point_group": "2/m", "symbol": "C2/m", "symprec": 0.1, "version": "2.7.0"}}}
{"cif": "# generated using pymatgen\ndata_BiS2\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   4.04410761\n_cell_length_b   8.18876271\n_cell_length_c   9.55481374\n_cell_angle_alpha   81.72548635\n_cell_angle_beta   77.75559453\n_cell_angle_gamma   75.71312037\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   BiS2\n_chemical_formula_sum   'Bi4 S8'\n_cell_volume   298.25362566\n_cell_formula_units_Z   4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n  1  'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _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  0.29973687  0.30165886  0.09883325  1.0\n  Bi  Bi1  1  0.39096881  0.82345531  0.39378443  1.0\n  Bi  Bi2  1  0.60899179  0.17654257  0.60628240  1.0\n  Bi  Bi3  1  0.70032573  0.69833806  0.90110324  1.0\n  S  S4  1  0.34176794  0.47144180  0.84449914  1.0\n  S  S5  1  0.78876785  0.07254683  0.34981905  1.0\n  S  S6  1  0.92187687  0.61704858  0.53835568  1.0\n  S  S7  1  0.21120926  0.92742914  0.65023373  1.0\n  S  S8  1  0.03501284  0.87809230  0.05065399  1.0\n  S  S9  1  0.07805618  0.38295831  0.46173014  1.0\n  S  S10  1  0.65826357  0.52855461  0.15545372  1.0\n  S  S11  1  0.96502429  0.12192263  0.94926322  1.0\n", "composition": {"Bi": 4.0, "S": 8.0}, "description": "", "elements": ["Bi", "S"], "formula": "BiS2", "identifiers": {"materials_project_id": "mp-971673"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 1.0450999999999997, "density": 6.082212590996755, "energy_above_hull": 0.01846581161458971, "formation_energy_per_atom": -0.3270470793750017, "is_stable": false, "ordering": "Unknown", "theoretical": false, "total_magnetization": 0.0, "volume": 298.2536256622672}, "record_id": "mp-971673", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 4.044107609473459, "alpha": 81.7254863523499, "b": 8.188762709078905, "beta": 77.75559453488862, "c": 9.55481374111614, "gamma": 75.71312036886991, "matrix": [[-1.23360203, 3.85136748, 0.00096051], [-6.62109039, 0.00238017, -4.8184013], [-6.67551938, -0.01207228, 6.83606326]], "pbc": [true, true, true], "volume": 298.2536256622672}, "properties": {}, "sites": [{"abc": [0.29973687, 0.30165886, 0.09883325], "label": "Bi", "properties": {}, "species": [{"element": "Bi", "occu": 1.0}], "xyz": [-3.026829866065586, 1.1539216903764837, -0.777595193728119]}, {"abc": [0.39096881, 0.82345531, 0.39378443], "label": "Bi", "properties": {}, "species": [{"element": "Bi", "occu": 1.0}], "xyz": [-8.563187551325408, 1.5029706482549012, -1.2754273324611676]}, {"abc": [0.60899179, 0.17654257, 0.6062824], "label": "Bi", "properties": {}, "species": [{"element": "Bi", "occu": 1.0}], "xyz": [-5.967407733003148, 2.338552166029954, 3.294516833735496]}, {"abc": [0.70032573, 0.69833806, 0.90110324], "label": "Bi", "properties": {}, "species": [{"element": "Bi", "occu": 1.0}], "xyz": [-11.503014802227266, 2.6879955346073436, 2.795798406154407]}, {"abc": [0.34176794, 0.4714418, 0.84449914], "label": "S", "properties": {}, "species": [{"element": "S", "occu": 1.0}], "xyz": [-9.180534771460554, 1.307201011373858, 3.501782033585307]}, {"abc": [0.78876785, 0.07254683, 0.34981905], "label": "S", "properties": {}, "species": [{"element": "S", "occu": 1.0}], "xyz": [-3.788588587664888, 3.0337844070269453, 2.0425830347778278]}, {"abc": [0.92187687, 0.61704858, 0.53835568], "label": "S", "properties": {}, "species": [{"element": "S", "occu": 1.0}], "xyz": [-8.816567376616272, 3.5454560976922957, 0.707931276777567]}, {"abc": [0.21120926, 0.92742914, 0.65023373], "label": "S", "properties": {}, "species": [{"element": "S", "occu": 1.0}], "xyz": [-10.74178820429545, 0.8078021108010142, -0.023483993161798722]}, {"abc": [0.03501284, 0.8780923, 0.05065399], "label": "S", "properties": {}, "species": [{"element": "S", "occu": 1.0}], "xyz": [-6.195262091482388, 0.136325813157737, -3.8846935696456337]}, {"abc": [0.07805618, 0.38295831, 0.46173014], "label": "S", "properties": {}, "species": [{"element": "S", "occu": 1.0}], "xyz": [-5.7141803461138, 0.29596040361121995, 1.3112446010803056]}, {"abc": [0.65826357, 0.52855461, 0.15545372], "label": "S", "properties": {}, "species": [{"element": "S", "occu": 1.0}], "xyz": [-5.3493774456413385, 2.534596275757906, -1.4834644872810454]}, {"abc": [0.96502429, 0.12192263, 0.94926322], "label": "S", "properties": {}, "species": [{"element": "S", "occu": 1.0}], "xyz": [-8.334541698791039, 3.7054935931167945, 5.902678178900666]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Monoclinic", "hall": "-C 2y", "number": 12, "point_group": "2/m", "symbol": "C2/m", "symprec": 0.1, "version": "2.7.0"}}}
{"cif": "# generated using pymatgen\ndata_BiS2\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   6.89545514\n_cell_length_b   6.89545514\n_cell_length_c   6.89545514\n_cell_angle_alpha   121.73703314\n_cell_angle_beta   121.73703314\n_cell_angle_gamma   87.01681228\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   BiS2\n_chemical_formula_sum   'Bi2 S4'\n_cell_volume   225.41313396\n_cell_formula_units_Z   2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n  1  'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _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  0.00000000  0.00000000  0.00000000  1.0\n  Bi  Bi1  1  0.75000000  0.25000000  0.50000000  1.0\n  S  S2  1  0.64113000  0.62500000  0.51613000  1.0\n  S  S3  1  0.37500000  0.89113000  0.01613000  1.0\n  S  S4  1  0.10887000  0.12500000  0.48387000  1.0\n  S  S5  1  0.87500000  0.35887000  0.98387000  1.0\n", "composition": {"Bi": 2.0, "S": 4.0}, "description": "", "elements": ["Bi", "S"], "formula": "BiS2", "identifiers": {"materials_project_id": "mp-1042127"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 4.023816015964141, "energy_above_hull": 0.4418120158333352, "formation_energy_per_atom": 0.09629912484374377, "is_stable": false, "ordering": "FM", "theoretical": true, "total_magnetization": 1.9999284, "volume": 225.41313396492538}, "record_id": "mp-1042127", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 6.895455144462328, "alpha": 121.73703314313121, "b": 6.895455144462328, "beta": 121.73703314313117, "c": 6.895455144462328, "gamma": 87.01681227704219, "matrix": [[-3.356814, 3.356814, 5.00109], [3.356814, -3.356814, 5.00109], [3.356814, 3.356814, -5.00109]], "pbc": [true, true, true], "volume": 225.41313396492538}, "properties": {}, "sites": [{"abc": [0.0, 0.0, 0.0], "label": "Bi", "properties": {"magmom": 0.033}, "species": [{"element": "Bi", "occu": 1.0}], "xyz": [0.0, 0.0, 0.0]}, {"abc": [0.75, 0.25, 0.5], "label": "Bi", "properties": {"magmom": 0.033}, "species": [{"element": "Bi", "occu": 1.0}], "xyz": [0.0, 3.356814, 2.500545]}, {"abc": [0.64113, 0.625, 0.51613], "label": "S", "properties": {"magmom": 0.297}, "species": [{"element": "S", "occu": 1.0}], "xyz": [1.678407, 1.7866978196399996, 3.7508174999999997]}, {"abc": [0.375, 0.89113, 0.01613], "label": "S", "properties": {"magmom": 0.297}, "species": [{"element": "S", "occu": 1.0}], "xyz": [1.7866978196399999, -1.6784069999999998, 6.251362499999999]}, {"abc": [0.10887, 0.125, 0.48387], "label": "S", "properties": {"magmom": 0.297}, "species": [{"element": "S", "occu": 1.0}], "xyz": [1.6784070000000002, 1.5701161803600001, -1.2502725000000001]}, {"abc": [0.875, 0.35887, 0.98387], "label": "S", "properties": {"magmom": 0.297}, "species": [{"element": "S", "occu": 1.0}], "xyz": [1.5701161803600003, 5.035221, 1.2502725000000003]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Tetragonal", "hall": "I -4 2bw", "number": 122, "point_group": "-42m", "symbol": "I-42d", "symprec": 0.1, "version": "2.7.0"}}}
{"cif": "# generated using pymatgen\ndata_BiS3\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   7.07986480\n_cell_length_b   7.07986480\n_cell_length_c   3.91928400\n_cell_angle_alpha   90.00000000\n_cell_angle_beta   90.00000000\n_cell_angle_gamma   120.00000745\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   BiS3\n_chemical_formula_sum   'Bi2 S6'\n_cell_volume   170.13249145\n_cell_formula_units_Z   2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n  1  'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _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  0.33333300  0.66666700  0.75000000  1.0\n  Bi  Bi1  1  0.66666700  0.33333300  0.25000000  1.0\n  S  S2  1  0.16048900  0.32097900  0.25000000  1.0\n  S  S3  1  0.67902100  0.83951100  0.25000000  1.0\n  S  S4  1  0.16048900  0.83951100  0.25000000  1.0\n  S  S5  1  0.83951100  0.67902100  0.75000000  1.0\n  S  S6  1  0.32097900  0.16048900  0.75000000  1.0\n  S  S7  1  0.83951100  0.16048900  0.75000000  1.0\n", "composition": {"Bi": 2.0, "S": 6.0}, "description": "", "elements": ["Bi", "S"], "formula": "BiS3", "identifiers": {"materials_project_id": "mp-1183481"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 5.957188662397991, "energy_above_hull": 0.4642659048437494, "formation_energy_per_atom": 0.20513123660156296, "is_stable": false, "ordering": "NM", "theoretical": true, "total_magnetization": 0.0008287, "volume": 170.13249144582247}, "record_id": "mp-1183481", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 7.079864797315906, "alpha": 90.0, "b": 7.079864797315906, "beta": 90.0, "c": 3.919284, "gamma": 120.00000745070653, "matrix": [[3.539932, -6.131343, 0.0], [3.539932, 6.131343, 0.0], [0.0, 0.0, 3.919284]], "pbc": [true, true, true], "volume": 170.13249144582247}, "properties": {}, "sites": [{"abc": [0.333333, 0.666667, 0.75], "label": "Bi", "properties": {"magmom": 0.0}, "species": [{"element": "Bi", "occu": 1.0}], "xyz": [3.539932, 2.0437850875620005, 2.939463]}, {"abc": [0.666667, 0.333333, 0.25], "label": "Bi", "properties": {"magmom": 0.0}, "species": [{"element": "Bi", "occu": 1.0}], "xyz": [3.539932, -2.0437850875620005, 0.979821]}, {"abc": [0.160489, 0.320979, 0.25], "label": "S", "properties": {"magmom": -0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [1.704363980176, 0.98401923807, 0.979821]}, {"abc": [0.679021, 0.839511, 0.25], "label": "S", "properties": {"magmom": -0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [5.375500019824, 0.9840192380700001, 0.979821]}, {"abc": [0.160489, 0.839511, 0.25], "label": "S", "properties": {"magmom": -0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [3.539932, 4.163316786546001, 0.979821]}, {"abc": [0.839511, 0.679021, 0.75], "label": "S", "properties": {"magmom": -0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [5.375500019824, -0.9840192380700001, 2.939463]}, {"abc": [0.320979, 0.160489, 0.75], "label": "S", "properties": {"magmom": -0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [1.704363980176, -0.98401923807, 2.939463]}, {"abc": [0.839511, 0.160489, 0.75], "label": "S", "properties": {"magmom": -0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [3.539932, -4.163316786546001, 2.939463]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Hexagonal", "hall": "-P 6c 2c", "number": 194, "point_group": "6/mmm", "symbol": "P6_3/mmc", "symprec": 0.1, "version": "2.7.0"}}}