raw/materials_project/materials_project-part-154.jsonl

{"cif": "# generated using pymatgen\ndata_Pb3S\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   4.84020800\n_cell_length_b   4.84020800\n_cell_length_c   4.84020800\n_cell_angle_alpha   90.00000000\n_cell_angle_beta   90.00000000\n_cell_angle_gamma   90.00000000\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   Pb3S\n_chemical_formula_sum   'Pb3 S1'\n_cell_volume   113.39452220\n_cell_formula_units_Z   1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n  1  'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _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  0.00000000  0.50000000  0.50000000  1.0\n  Pb  Pb1  1  0.50000000  0.00000000  0.50000000  1.0\n  Pb  Pb2  1  0.50000000  0.50000000  0.00000000  1.0\n  S  S3  1  0.00000000  0.00000000  0.00000000  1.0\n", "composition": {"Pb": 3.0, "S": 1.0}, "description": "", "elements": ["Pb", "S"], "formula": "Pb3S", "identifiers": {"materials_project_id": "mp-1186425"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 9.572210803501072, "energy_above_hull": 0.3284263025000014, "formation_energy_per_atom": -0.06359884937499771, "is_stable": false, "ordering": "NM", "theoretical": true, "total_magnetization": 0.0021568, "volume": 113.39452220260226}, "record_id": "mp-1186425", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 4.840208, "alpha": 90.0, "b": 4.840208, "beta": 90.0, "c": 4.840208, "gamma": 90.0, "matrix": [[4.840208, 0.0, 0.0], [0.0, 4.840208, 0.0], [0.0, 0.0, 4.840208]], "pbc": [true, true, true], "volume": 113.39452220260226}, "properties": {}, "sites": [{"abc": [0.0, 0.5, 0.5], "label": "Pb", "properties": {"magmom": -0.001}, "species": [{"element": "Pb", "occu": 1.0}], "xyz": [0.0, 2.420104, 2.420104]}, {"abc": [0.5, 0.0, 0.5], "label": "Pb", "properties": {"magmom": 0.002}, "species": [{"element": "Pb", "occu": 1.0}], "xyz": [2.420104, 0.0, 2.420104]}, {"abc": [0.5, 0.5, 0.0], "label": "Pb", "properties": {"magmom": -0.001}, "species": [{"element": "Pb", "occu": 1.0}], "xyz": [2.420104, 2.420104, 0.0]}, {"abc": [0.0, 0.0, 0.0], "label": "S", "properties": {"magmom": 0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [0.0, 0.0, 0.0]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Cubic", "hall": "-P 4 2 3", "number": 221, "point_group": "m-3m", "symbol": "Pm-3m", "symprec": 0.1, "version": "2.7.0"}}}
{"cif": "# generated using pymatgen\ndata_PbS\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   4.22192593\n_cell_length_b   4.22192593\n_cell_length_c   11.27537033\n_cell_angle_alpha   90.00000000\n_cell_angle_beta   90.00000000\n_cell_angle_gamma   90.06397101\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   PbS\n_chemical_formula_sum   'Pb2 S2'\n_cell_volume   200.97950104\n_cell_formula_units_Z   2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n  1  'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _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  0.25478113  0.24521887  0.37367476  1.0\n  Pb  Pb1  1  0.75478113  0.74521887  0.62632524  1.0\n  S  S2  1  0.76621887  0.73378113  0.39048923  1.0\n  S  S3  1  0.26621887  0.23378113  0.60951077  1.0\n", "composition": {"Pb": 2.0, "S": 2.0}, "description": "", "elements": ["Pb", "S"], "formula": "PbS", "identifiers": {"materials_project_id": "mp-20526"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 1.701, "density": 3.953725412504916, "energy_above_hull": 0.058458297499999645, "formation_energy_per_atom": -0.7255920062499981, "is_stable": false, "ordering": "Unknown", "theoretical": false, "total_magnetization": 0.0, "volume": 200.97950103895823}, "record_id": "mp-20526", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 4.221925930588043, "alpha": 90.0, "b": 4.221925930588043, "beta": 90.0, "c": 11.27537033, "gamma": 90.06397100953006, "matrix": [[2.98368541, -2.98701857, 0.0], [2.98368541, 2.98701857, 0.0], [0.0, 0.0, 11.27537033]], "pbc": [true, true, true], "volume": 200.97950103895823}, "properties": {}, "sites": [{"abc": [0.25478113, 0.24521887, 0.37367476], "label": "Pb", "properties": {}, "species": [{"element": "Pb", "occu": 1.0}], "xyz": [1.4918427050000003, -0.02856264819116827, 4.2133213019738704]}, {"abc": [0.75478113, 0.74521887, 0.62632524], "label": "Pb", "properties": {}, "species": [{"element": "Pb", "occu": 1.0}], "xyz": [4.4755281149999995, -0.02856264819116827, 7.062049028026129]}, {"abc": [0.76621887, 0.73378113, 0.39048923], "label": "S", "properties": {}, "species": [{"element": "S", "occu": 1.0}], "xyz": [4.4755281149999995, -0.09689213174883182, 4.402910678126546]}, {"abc": [0.26621887, 0.23378113, 0.60951077], "label": "S", "properties": {}, "species": [{"element": "S", "occu": 1.0}], "xyz": [1.491842705, -0.09689213174883182, 6.872459651873453]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Orthorhombic", "hall": "A 2 -2b", "number": 39, "point_group": "mm2", "symbol": "Aem2", "symprec": 0.1, "version": "2.7.0"}}}
{"cif": "# generated using pymatgen\ndata_PbS\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   3.65365900\n_cell_length_b   3.65365900\n_cell_length_c   3.65365900\n_cell_angle_alpha   90.00000000\n_cell_angle_beta   90.00000000\n_cell_angle_gamma   90.00000000\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   PbS\n_chemical_formula_sum   'Pb1 S1'\n_cell_volume   48.77351273\n_cell_formula_units_Z   1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n  1  'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _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  0.00000000  0.00000000  0.00000000  1.0\n  S  S1  1  0.50000000  0.50000000  0.50000000  1.0\n", "composition": {"Pb": 1.0, "S": 1.0}, "description": "", "elements": ["Pb", "S"], "formula": "PbS", "identifiers": {"materials_project_id": "mp-21039"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 8.145996834363425, "energy_above_hull": 0.2587181249999997, "formation_energy_per_atom": -0.525332178749998, "is_stable": false, "ordering": "NM", "theoretical": false, "total_magnetization": 0.0016701, "volume": 48.77351273316468}, "record_id": "mp-21039", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 3.653659, "alpha": 90.0, "b": 3.653659, "beta": 90.0, "c": 3.653659, "gamma": 90.0, "matrix": [[3.653659, 0.0, 0.0], [0.0, 3.653659, 0.0], [0.0, 0.0, 3.653659]], "pbc": [true, true, true], "volume": 48.77351273316468}, "properties": {}, "sites": [{"abc": [0.0, 0.0, 0.0], "label": "Pb", "properties": {"magmom": -0.0}, "species": [{"element": "Pb", "occu": 1.0}], "xyz": [0.0, 0.0, 0.0]}, {"abc": [0.5, 0.5, 0.5], "label": "S", "properties": {"magmom": 0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [1.8268295, 1.8268295, 1.8268295]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Cubic", "hall": "-P 4 2 3", "number": 221, "point_group": "m-3m", "symbol": "Pm-3m", "symprec": 0.1, "version": "2.7.0"}}}
{"cif": "# generated using pymatgen\ndata_PbS\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   4.23050716\n_cell_length_b   5.98249480\n_cell_length_c   8.43319393\n_cell_angle_alpha   90.00000000\n_cell_angle_beta   90.00000000\n_cell_angle_gamma   90.00000000\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   PbS\n_chemical_formula_sum   'Pb4 S4'\n_cell_volume   213.43559627\n_cell_formula_units_Z   4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n  1  'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _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  0.75000000  0.75008876  0.12376494  1.0\n  Pb  Pb1  1  0.75000000  0.74991124  0.62376494  1.0\n  Pb  Pb2  1  0.25000000  0.24991124  0.87623506  1.0\n  Pb  Pb3  1  0.25000000  0.25008876  0.37623506  1.0\n  S  S4  1  0.25000000  0.75094903  0.87475634  1.0\n  S  S5  1  0.25000000  0.74905097  0.37475634  1.0\n  S  S6  1  0.75000000  0.24905097  0.12524366  1.0\n  S  S7  1  0.75000000  0.25094903  0.62524366  1.0\n", "composition": {"Pb": 4.0, "S": 4.0}, "description": "", "elements": ["Pb", "S"], "formula": "PbS", "identifiers": {"materials_project_id": "mp-21276"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.4670999999999994, "density": 7.445972223397738, "energy_above_hull": 0.0, "formation_energy_per_atom": -0.7840503037499977, "is_stable": true, "ordering": "Unknown", "theoretical": false, "total_magnetization": 0.0, "volume": 213.4355962686329}, "record_id": "mp-21276", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 4.23050716, "alpha": 90.0, "b": 5.9824948, "beta": 90.0, "c": 8.43319393, "gamma": 90.0, "matrix": [[4.23050716, 0.0, 0.0], [0.0, 5.9824948, 0.0], [0.0, 0.0, 8.43319393]], "pbc": [true, true, true], "volume": 213.4355962686329}, "properties": {}, "sites": [{"abc": [0.75, 0.75008876, 0.12376494], "label": "Pb", "properties": {}, "species": [{"element": "Pb", "occu": 1.0}], "xyz": [3.17288037, 4.487402106238448, 1.0437337407548142]}, {"abc": [0.75, 0.74991124, 0.62376494], "label": "Pb", "properties": {}, "species": [{"element": "Pb", "occu": 1.0}], "xyz": [3.17288037, 4.486340093761552, 5.260330705754814]}, {"abc": [0.25, 0.24991124, 0.87623506], "label": "Pb", "properties": {}, "species": [{"element": "Pb", "occu": 1.0}], "xyz": [1.05762679, 1.4950926937615518, 7.389460189245185]}, {"abc": [0.25, 0.25008876, 0.37623506], "label": "Pb", "properties": {}, "species": [{"element": "Pb", "occu": 1.0}], "xyz": [1.05762679, 1.496154706238448, 3.172863224245186]}, {"abc": [0.25, 0.75094903, 0.87475634], "label": "S", "properties": {}, "species": [{"element": "S", "occu": 1.0}], "xyz": [1.05762679, 4.492548667040044, 7.3769898567170165]}, {"abc": [0.25, 0.74905097, 0.37475634], "label": "S", "properties": {}, "species": [{"element": "S", "occu": 1.0}], "xyz": [1.05762679, 4.4811935329599555, 3.1603928917170165]}, {"abc": [0.75, 0.24905097, 0.12524366], "label": "S", "properties": {}, "species": [{"element": "S", "occu": 1.0}], "xyz": [3.17288037, 1.489946132959956, 1.0562040732829838]}, {"abc": [0.75, 0.25094903, 0.62524366], "label": "S", "properties": {}, "species": [{"element": "S", "occu": 1.0}], "xyz": [3.17288037, 1.501301267040044, 5.272801038282983]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Cubic", "hall": "-F 4 2 3", "number": 225, "point_group": "mmm", "symbol": "Fm-3m", "symprec": 0.1, "version": "2.7.0"}}}
{"cif": "# generated using pymatgen\ndata_PbS\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   4.21961036\n_cell_length_b   4.21961036\n_cell_length_c   32.51740387\n_cell_angle_alpha   90.00000000\n_cell_angle_beta   90.00000000\n_cell_angle_gamma   89.99979184\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   PbS\n_chemical_formula_sum   'Pb4 S4'\n_cell_volume   578.97600471\n_cell_formula_units_Z   4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n  1  'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _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  0.83701531  0.16298469  0.20620021  1.0\n  Pb  Pb1  1  0.16298469  0.83701531  0.79379979  1.0\n  Pb  Pb2  1  0.33701531  0.66298469  0.29379979  1.0\n  Pb  Pb3  1  0.66298469  0.33701531  0.70620021  1.0\n  S  S4  1  0.16172904  0.83827096  0.71202147  1.0\n  S  S5  1  0.83827096  0.16172904  0.28797853  1.0\n  S  S6  1  0.66172904  0.33827096  0.78797853  1.0\n  S  S7  1  0.33827096  0.66172904  0.21202147  1.0\n", "composition": {"Pb": 4.0, "S": 4.0}, "description": "", "elements": ["Pb", "S"], "formula": "PbS", "identifiers": {"materials_project_id": "mp-557719"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 1.6836, "density": 2.74490740265967, "energy_above_hull": 0.058116138749998214, "formation_energy_per_atom": -0.7259341649999995, "is_stable": false, "ordering": "Unknown", "theoretical": true, "total_magnetization": 0.0, "volume": 578.9760047135613}, "record_id": "mp-557719", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 4.219610360684357, "alpha": 90.0, "b": 4.219610360684357, "beta": 90.0, "c": 32.51740387, "gamma": 89.99979184130217, "matrix": [[2.98372052, -2.98370968, 0.0], [2.98372052, 2.98370968, -0.0], [0.0, 0.0, 32.51740387]], "pbc": [true, true, true], "volume": 578.9760047135613}, "properties": {}, "sites": [{"abc": [0.83701531, 0.16298469, 0.20620021], "label": "Pb", "properties": {}, "species": [{"element": "Pb", "occu": 1.0}], "xyz": [2.98372052, -2.0111116855104014, 6.705095506648813]}, {"abc": [0.16298469, 0.83701531, 0.79379979], "label": "Pb", "properties": {}, "species": [{"element": "Pb", "occu": 1.0}], "xyz": [2.98372052, 2.0111116855104014, 25.81230836335119]}, {"abc": [0.33701531, 0.66298469, 0.29379979], "label": "Pb", "properties": {}, "species": [{"element": "Pb", "occu": 1.0}], "xyz": [2.98372052, 0.9725979944895984, 9.553606428351188]}, {"abc": [0.66298469, 0.33701531, 0.70620021], "label": "Pb", "properties": {}, "species": [{"element": "Pb", "occu": 1.0}], "xyz": [2.98372052, -0.9725979944895984, 22.963797441648815]}, {"abc": [0.16172904, 0.83827096, 0.71202147], "label": "S", "properties": {}, "species": [{"element": "S", "occu": 1.0}], "xyz": [2.9837205199999994, 2.0186046756297853, 23.15308970410109]}, {"abc": [0.83827096, 0.16172904, 0.28797853], "label": "S", "properties": {}, "species": [{"element": "S", "occu": 1.0}], "xyz": [2.9837205199999994, -2.0186046756297853, 9.364314165898913]}, {"abc": [0.66172904, 0.33827096, 0.78797853], "label": "S", "properties": {}, "species": [{"element": "S", "occu": 1.0}], "xyz": [2.98372052, -0.9651050043702143, 25.623016100898912]}, {"abc": [0.33827096, 0.66172904, 0.21202147], "label": "S", "properties": {}, "species": [{"element": "S", "occu": 1.0}], "xyz": [2.98372052, 0.9651050043702143, 6.8943877691010895]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Orthorhombic", "hall": "-C 2ac 2", "number": 64, "point_group": "mmm", "symbol": "Cmce", "symprec": 0.1, "version": "2.7.0"}}}
{"cif": "# generated using pymatgen\ndata_PbS\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   4.22010620\n_cell_length_b   4.22010620\n_cell_length_c   22.30558771\n_cell_angle_alpha   86.18752377\n_cell_angle_beta   86.18752377\n_cell_angle_gamma   90.04768116\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   PbS\n_chemical_formula_sum   'Pb2 S2'\n_cell_volume   395.48505679\n_cell_formula_units_Z   2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n  1  'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _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  0.26743928  0.27788327  0.93569844  1.0\n  Pb  Pb1  1  0.72211673  0.73256072  0.06430156  1.0\n  S  S2  1  0.75405432  0.78421033  0.94437296  1.0\n  S  S3  1  0.21578967  0.24594568  0.05562704  1.0\n", "composition": {"Pb": 2.0, "S": 2.0}, "description": "", "elements": ["Pb", "S"], "formula": "PbS", "identifiers": {"materials_project_id": "mp-561320"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 1.6721, "density": 2.009223223521575, "energy_above_hull": 0.05847392749999969, "formation_energy_per_atom": -0.725576376249998, "is_stable": false, "ordering": "Unknown", "theoretical": false, "total_magnetization": 0.0, "volume": 395.4850567860534}, "record_id": "mp-561320", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 4.220106196338464, "alpha": 86.18752376818051, "b": 4.220106196338464, "beta": 86.18752376818051, "c": 22.305587711125067, "gamma": 90.04768115837253, "matrix": [[2.98530711, 2.98282351, -0.00129443], [-2.98530711, 2.98282351, -0.00129443], [0.0, 2.10796493, 22.20575887]], "pbc": [true, true, true], "volume": 395.4850567860534}, "properties": {}, "sites": [{"abc": [0.26743928, 0.27788327, 0.93569844], "label": "Pb", "properties": {}, "species": [{"element": "Pb", "occu": 1.0}], "xyz": [-0.031178517603768996, 3.59902041924886, 20.777188051806768]}, {"abc": [0.72211673, 0.73256072, 0.06430156], "label": "Pb", "properties": {}, "species": [{"element": "Pb", "occu": 1.0}], "xyz": [-0.031178517603768885, 4.474591530751139, 1.4259819581932336]}, {"abc": [0.75405432, 0.78421033, 0.94437296], "label": "S", "properties": {}, "species": [{"element": "S", "occu": 1.0}], "xyz": [-0.0900249510622313, 6.579077043142213, 20.968527057197257]}, {"abc": [0.21578967, 0.24594568, 0.05562704], "label": "S", "properties": {}, "species": [{"element": "S", "occu": 1.0}], "xyz": [-0.09002495106223118, 1.4945349068577856, 1.2346429528027445]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Monoclinic", "hall": "C 2y", "number": 5, "point_group": "2", "symbol": "C2", "symprec": 0.1, "version": "2.7.0"}}}
{"cif": "# generated using pymatgen\ndata_PbS\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   4.22131561\n_cell_length_b   4.22131561\n_cell_length_c   16.56598558\n_cell_angle_alpha   86.90088209\n_cell_angle_beta   86.90088209\n_cell_angle_gamma   89.99205921\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   PbS\n_chemical_formula_sum   'Pb2 S2'\n_cell_volume   294.33370280\n_cell_formula_units_Z   2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n  1  'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _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  0.76757337  0.76757337  0.91377397  1.0\n  Pb  Pb1  1  0.23242663  0.23242663  0.08622603  1.0\n  S  S2  1  0.26600508  0.26600508  0.92515651  1.0\n  S  S3  1  0.73399492  0.73399492  0.07484349  1.0\n", "composition": {"Pb": 2.0, "S": 2.0}, "description": "", "elements": ["Pb", "S"], "formula": "PbS", "identifiers": {"materials_project_id": "mp-726184"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 1.7197, "density": 2.6997172022834564, "energy_above_hull": 0.05897291999999865, "formation_energy_per_atom": -0.7250773837499991, "is_stable": false, "ordering": "Unknown", "theoretical": false, "total_magnetization": 0.0, "volume": 294.3337027960518}, "record_id": "mp-726184", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 4.2213156076828415, "alpha": 86.90088209033271, "b": 4.2213156076828415, "beta": 86.90088209033271, "c": 16.565985581150283, "gamma": 89.99205920664649, "matrix": [[2.98471404, 2.9851273, -0.00160059], [-2.98471404, 2.9851273, -0.00160059], [0.0, 1.27535825, 16.5168199]], "pbc": [true, true, true], "volume": 294.3337027960518}, "properties": {}, "sites": [{"abc": [0.76757337, 0.76757337, 0.91377397], "label": "Pb", "properties": {}, "species": [{"element": "Pb", "occu": 1.0}], "xyz": [0.0, 5.747997614354754, 15.090182951277429]}, {"abc": [0.23242663, 0.23242663, 0.08622603], "label": "Pb", "properties": {}, "species": [{"element": "Pb", "occu": 1.0}], "xyz": [0.0, 1.4976152356452452, 1.4234357687225736]}, {"abc": [0.26600508, 0.26600508, 0.92515651], "label": "S", "properties": {}, "species": [{"element": "S", "occu": 1.0}], "xyz": [0.0, 2.7680240400630756, 15.279791924840556]}, {"abc": [0.73399492, 0.73399492, 0.07484349], "label": "S", "properties": {}, "species": [{"element": "S", "occu": 1.0}], "xyz": [0.0, 4.4775888099369245, 1.2338267951594455]}], "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_PbS\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   4.21913274\n_cell_length_b   4.21913274\n_cell_length_c   11.22175405\n_cell_angle_alpha   86.02958962\n_cell_angle_beta   86.02958962\n_cell_angle_gamma   89.98143014\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   PbS\n_chemical_formula_sum   'Pb2 S2'\n_cell_volume   198.79963105\n_cell_formula_units_Z   2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n  1  'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _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  0.77363462  0.77363462  0.37221101  1.0\n  Pb  Pb1  1  0.22636538  0.22636538  0.62778899  1.0\n  S  S2  1  0.27048795  0.27048795  0.38973238  1.0\n  S  S3  1  0.72951205  0.72951205  0.61026762  1.0\n", "composition": {"Pb": 2.0, "S": 2.0}, "description": "", "elements": ["Pb", "S"], "formula": "PbS", "identifiers": {"materials_project_id": "mp-727323"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 1.6545, "density": 3.9970786486872893, "energy_above_hull": 0.058041917499998874, "formation_energy_per_atom": -0.7260083862499989, "is_stable": false, "ordering": "Unknown", "theoretical": false, "total_magnetization": 0.0, "volume": 198.79963105335787}, "record_id": "mp-727323", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 4.21913274285933, "alpha": 86.02958961685468, "b": 4.21913274285933, "beta": 86.02958961685468, "c": 11.221754052269675, "gamma": 89.98143014104568, "matrix": [[2.98289387, 2.98385995, -0.00224966], [-2.98289387, 2.98385995, -0.00224966], [-0.0, 1.10709779, 11.16700938]], "pbc": [true, true, true], "volume": 198.79963105335787}, "properties": {}, "sites": [{"abc": [0.77363462, 0.77363462, 0.37221101], "label": "Pb", "properties": {}, "species": [{"element": "Pb", "occu": 1.0}], "xyz": [0.0, 5.0289087036876055, 4.153003010290815]}, {"abc": [0.22636538, 0.22636538, 0.62778899], "label": "Pb", "properties": {}, "species": [{"element": "Pb", "occu": 1.0}], "xyz": [0.0, 2.0459089863123943, 7.0095070497091845]}, {"abc": [0.27048795, 0.27048795, 0.38973238], "label": "S", "properties": {}, "species": [{"element": "S", "occu": 1.0}], "xyz": [0.0, 2.045668178514645, 4.350928131306531]}, {"abc": [0.72951205, 0.72951205, 0.61026762], "label": "S", "properties": {}, "species": [{"element": "S", "occu": 1.0}], "xyz": [0.0, 5.029149511485354, 6.811581928693469]}], "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_PbS\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   4.08969769\n_cell_length_b   4.08969769\n_cell_length_c   3.78816700\n_cell_angle_alpha   90.00000000\n_cell_angle_beta   90.00000000\n_cell_angle_gamma   119.99999493\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   PbS\n_chemical_formula_sum   'Pb1 S1'\n_cell_volume   54.87091243\n_cell_formula_units_Z   1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n  1  'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _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  0.00000000  0.00000000  0.00000000  1.0\n  S  S1  1  0.66666700  0.33333300  0.50000000  1.0\n", "composition": {"Pb": 1.0, "S": 1.0}, "description": "", "elements": ["Pb", "S"], "formula": "PbS", "identifiers": {"materials_project_id": "mp-1009551"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 7.240792301365922, "energy_above_hull": 0.12381379999999975, "formation_energy_per_atom": -0.660236503749998, "is_stable": false, "ordering": "NM", "theoretical": true, "total_magnetization": 0.0001966, "volume": 54.870912434568}, "record_id": "mp-1009551", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 4.089697686666461, "alpha": 90.0, "b": 4.089697686666461, "beta": 90.0, "c": 3.788167, "gamma": 119.99999493117048, "matrix": [[2.044849, -3.541782, 0.0], [2.044849, 3.541782, 0.0], [0.0, 0.0, 3.788167]], "pbc": [true, true, true], "volume": 54.870912434568}, "properties": {}, "sites": [{"abc": [0.0, 0.0, 0.0], "label": "Pb", "properties": {"magmom": 0.0}, "species": [{"element": "Pb", "occu": 1.0}], "xyz": [0.0, 0.0, 0.0]}, {"abc": [0.666667, 0.333333, 0.5], "label": "S", "properties": {"magmom": -0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [2.044849, -1.1805963611880002, 1.8940835]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Hexagonal", "hall": "P -6 2", "number": 187, "point_group": "-6m2", "symbol": "P-6m2", "symprec": 0.1, "version": "2.7.0"}}}
{"cif": "# generated using pymatgen\ndata_PbS\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   4.11388368\n_cell_length_b   4.11657020\n_cell_length_c   7.55994474\n_cell_angle_alpha   90.00000000\n_cell_angle_beta   90.00000000\n_cell_angle_gamma   119.97842247\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   PbS\n_chemical_formula_sum   'Pb2 S2'\n_cell_volume   110.89990492\n_cell_formula_units_Z   2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n  1  'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _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  -0.00103265  -0.00206431  0.48673181  1.0\n  Pb  Pb1  1  0.00103265  0.00206431  0.98673181  1.0\n  S  S2  1  0.33285453  0.66570805  0.69246819  1.0\n  S  S3  1  0.66714547  0.33429195  0.19246819  1.0\n", "composition": {"Pb": 2.0, "S": 2.0}, "description": "", "elements": ["Pb", "S"], "formula": "PbS", "identifiers": {"materials_project_id": "mp-1012435"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.5949, "density": 7.165179818906479, "energy_above_hull": 0.056455185000000796, "formation_energy_per_atom": -0.7275951187499969, "is_stable": false, "ordering": "Unknown", "theoretical": true, "total_magnetization": 0.0, "volume": 110.89990491984035}, "record_id": "mp-1012435", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 4.11388368, "alpha": 90.0, "b": 4.116570200301734, "beta": 90.0, "c": 7.55994474, "gamma": 119.97842247244894, "matrix": [[4.11388368, -1e-08, 0.0], [-2.05694235, 3.56582927, -0.0], [-0.0, 0.0, 7.55994474]], "pbc": [true, true, true], "volume": 110.89990491984035}, "properties": {}, "sites": [{"abc": [-0.00103265, -0.00206431, 0.48673181], "label": "Pb", "properties": {}, "species": [{"element": "Pb", "occu": 1.0}], "xyz": [-2.0353196234996e-06, -0.007360977010027201, 3.679665586800179]}, {"abc": [0.00103265, 0.00206431, 0.98673181], "label": "Pb", "properties": {}, "species": [{"element": "Pb", "occu": 1.0}], "xyz": [2.0353196234996e-06, 0.007360977010027201, 7.459637956800179]}, {"abc": [0.33285453, 0.66570805, 0.69246819], "label": "S", "properties": {}, "species": [{"element": "S", "occu": 1.0}], "xyz": [1.7380001529065936e-06, 2.373801246636078, 5.23502125060782]}, {"abc": [0.66714547, 0.33429195, 0.19246819], "label": "S", "properties": {}, "species": [{"element": "S", "occu": 1.0}], "xyz": [2.056939591999847, 1.1920280133639218, 1.4550488806078206]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Hexagonal", "hall": "P 6c -2c", "number": 186, "point_group": "6mm", "symbol": "P6_3mc", "symprec": 0.1, "version": "2.7.0"}}}
{"cif": "# generated using pymatgen\ndata_PbS\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   4.12227102\n_cell_length_b   4.11595742\n_cell_length_c   7.34953648\n_cell_angle_alpha   90.00000000\n_cell_angle_beta   90.00000000\n_cell_angle_gamma   120.05077162\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   PbS\n_chemical_formula_sum   'Pb2 S2'\n_cell_volume   107.93830148\n_cell_formula_units_Z   2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n  1  'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _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  0.00000000  0.00000000  0.50000000  1.0\n  Pb  Pb1  1  0.00000000  0.00000000  0.00000000  1.0\n  S  S2  1  0.33377069  0.66753938  0.25000000  1.0\n  S  S3  1  0.66622931  0.33246062  0.75000000  1.0\n", "composition": {"Pb": 2.0, "S": 2.0}, "description": "", "elements": ["Pb", "S"], "formula": "PbS", "identifiers": {"materials_project_id": "mp-1018019"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.005300000000000082, "density": 7.361777513318519, "energy_above_hull": 0.061973434999998744, "formation_energy_per_atom": -0.722076868749999, "is_stable": false, "ordering": "Unknown", "theoretical": true, "total_magnetization": 0.0, "volume": 107.93830147850964}, "record_id": "mp-1018019", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 4.12227102, "alpha": 90.0, "b": 4.115957417905616, "beta": 90.0, "c": 7.34953648, "gamma": 120.05077161716936, "matrix": [[4.12227102, -1e-08, 0.0], [-2.06113653, 3.56269865, 0.0], [0.0, -0.0, 7.34953648]], "pbc": [true, true, true], "volume": 107.93830147850964}, "properties": {}, "sites": [{"abc": [0.0, 0.0, 0.5], "label": "Pb", "properties": {}, "species": [{"element": "Pb", "occu": 1.0}], "xyz": [0.0, 0.0, 3.67476824]}, {"abc": [0.0, 0.0, 0.0], "label": "Pb", "properties": {}, "species": [{"element": "Pb", "occu": 1.0}], "xyz": [0.0, 0.0, 0.0]}, {"abc": [0.33377069, 0.66753938, 0.25], "label": "S", "properties": {}, "species": [{"element": "S", "occu": 1.0}], "xyz": [3.441380852287068e-06, 2.37824164461013, 1.83738412]}, {"abc": [0.66622931, 0.33246062, 0.75], "label": "S", "properties": {}, "species": [{"element": "S", "occu": 1.0}], "xyz": [2.061131048619148, 1.1844569953898698, 5.51215236]}], "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"}}}
{"cif": "# generated using pymatgen\ndata_PbS\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   4.15990539\n_cell_length_b   4.27932094\n_cell_length_c   6.34206934\n_cell_angle_alpha   90.00000000\n_cell_angle_beta   70.85491946\n_cell_angle_gamma   90.00000000\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   PbS\n_chemical_formula_sum   'Pb2 S2'\n_cell_volume   106.65449199\n_cell_formula_units_Z   2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n  1  'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _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  0.13056335  0.75000000  0.73887430  1.0\n  Pb  Pb1  1  0.86943665  0.25000000  0.26112570  1.0\n  S  S2  1  0.35479759  0.75000000  0.29040682  1.0\n  S  S3  1  0.64520241  0.25000000  0.70959318  1.0\n", "composition": {"Pb": 2.0, "S": 2.0}, "description": "", "elements": ["Pb", "S"], "formula": "PbS", "identifiers": {"materials_project_id": "mp-1018115"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 1.1489000000000003, "density": 7.450391875616068, "energy_above_hull": 0.038505175000000946, "formation_energy_per_atom": -0.7455451287499968, "is_stable": false, "ordering": "Unknown", "theoretical": false, "total_magnetization": 0.0, "volume": 106.65449199403098}, "record_id": "mp-1018115", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 4.15990539, "alpha": 90.0, "b": 4.27932094, "beta": 70.85491945691224, "c": 6.342069342120213, "gamma": 90.0, "matrix": [[-4.15990539, -1e-08, -0.0], [-0.0, -0.0, -4.27932094], [-2.07995321, -5.99129687, -0.0]], "pbc": [true, true, true], "volume": 106.65449199403099}, "properties": {}, "sites": [{"abc": [0.13056335, 0.75, 0.7388743], "label": "Pb", "properties": {}, "species": [{"element": "Pb", "occu": 1.0}], "xyz": [-2.0799551554729594, -4.426815282219075, -3.209490705]}, {"abc": [0.86943665, 0.25, 0.2611257], "label": "Pb", "properties": {}, "species": [{"element": "Pb", "occu": 1.0}], "xyz": [-4.15990344452704, -1.5644815977809257, -1.069830235]}, {"abc": [0.35479759, 0.75, 0.29040682], "label": "S", "properties": {}, "species": [{"element": "S", "occu": 1.0}], "xyz": [-2.079957004464902, -1.7399134752406293, -3.209490705]}, {"abc": [0.64520241, 0.25, 0.70959318], "label": "S", "properties": {}, "species": [{"element": "S", "occu": 1.0}], "xyz": [-4.159901595535097, -4.251383404759371, -1.069830235]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Orthorhombic", "hall": "-C 2c 2", "number": 63, "point_group": "mmm", "symbol": "Cmcm", "symprec": 0.1, "version": "2.7.0"}}}
{"cif": "# generated using pymatgen\ndata_PbS\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   4.22532421\n_cell_length_b   4.22532332\n_cell_length_c   4.22691943\n_cell_angle_alpha   60.01247293\n_cell_angle_beta   60.01248960\n_cell_angle_gamma   59.99999600\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   PbS\n_chemical_formula_sum   'Pb1 S1'\n_cell_volume   53.37167701\n_cell_formula_units_Z   1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n  1  'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _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  0.98056578  0.98056578  0.05830465  1.0\n  S  S1  1  0.47503422  0.47503422  0.57489535  1.0\n", "composition": {"Pb": 1.0, "S": 1.0}, "description": "", "elements": ["Pb", "S"], "formula": "PbS", "identifiers": {"materials_project_id": "mp-1057015"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.5561999999999996, "density": 7.444189551845648, "energy_above_hull": 0.001358554999999484, "formation_energy_per_atom": -0.7826917487499983, "is_stable": false, "ordering": "Unknown", "theoretical": true, "total_magnetization": 0.0, "volume": 53.37167700500565}, "record_id": "mp-1057015", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 4.225324211223254, "alpha": 60.01247292977877, "b": 4.225323315272559, "beta": 60.012489602018704, "c": 4.226919432455294, "gamma": 59.99999600165587, "matrix": [[-3.72883351, -0.0, 1.9872507], [-2.39396088, 3.48171056, -1e-08], [-3.58566986, 0.09843721, -2.23609697]], "pbc": [true, true, true], "volume": 53.37167700500566}, "properties": {}, "sites": [{"abc": [0.98056578, 0.98056578, 0.05830465], "label": "Pb", "properties": {}, "species": [{"element": "Pb", "occu": 1.0}], "xyz": [-6.212863883012822, 3.419785578076663, 1.8182551716934776]}, {"abc": [0.47503422, 0.47503422, 0.57489535], "label": "S", "properties": {}, "species": [{"element": "S", "occu": 1.0}], "xyz": [-4.969921786423177, 1.7105227544313366, -0.341509668733478]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Trigonal", "hall": "R 3 -2\"", "number": 160, "point_group": "3m", "symbol": "R3m", "symprec": 0.1, "version": "2.7.0"}}}
{"cif": "# generated using pymatgen\ndata_PbS\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   4.27501809\n_cell_length_b   4.22497401\n_cell_length_c   12.02783561\n_cell_angle_alpha   90.00000000\n_cell_angle_beta   90.00000000\n_cell_angle_gamma   90.00000000\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   PbS\n_chemical_formula_sum   'Pb4 S4'\n_cell_volume   217.24484621\n_cell_formula_units_Z   4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n  1  'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _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  0.83509511  0.75000000  0.12865015  1.0\n  Pb  Pb1  1  0.66490489  0.75000000  0.62865015  1.0\n  Pb  Pb2  1  0.16490489  0.25000000  0.87134985  1.0\n  Pb  Pb3  1  0.33509511  0.25000000  0.37134985  1.0\n  S  S4  1  0.89208964  0.75000000  0.35640444  1.0\n  S  S5  1  0.60791036  0.75000000  0.85640444  1.0\n  S  S6  1  0.10791036  0.25000000  0.64359556  1.0\n  S  S7  1  0.39208964  0.25000000  0.14359556  1.0\n", "composition": {"Pb": 4.0, "S": 4.0}, "description": "", "elements": ["Pb", "S"], "formula": "PbS", "identifiers": {"materials_project_id": "mp-1078500"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 1.2176999999999998, "density": 7.315411845209159, "energy_above_hull": 0.03096095999999804, "formation_energy_per_atom": -0.7530893437499997, "is_stable": false, "ordering": "Unknown", "theoretical": false, "total_magnetization": 0.0, "volume": 217.2448462134583}, "record_id": "mp-1078500", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 4.27501809, "alpha": 90.0, "b": 4.22497401, "beta": 90.0, "c": 12.02783561, "gamma": 90.0, "matrix": [[4.27501809, -0.0, 0.0], [-0.0, 4.22497401, 0.0], [0.0, 0.0, 12.02783561]], "pbc": [true, true, true], "volume": 217.2448462134583}, "properties": {}, "sites": [{"abc": [0.83509511, 0.75, 0.12865015], "label": "Pb", "properties": {}, "species": [{"element": "Pb", "occu": 1.0}], "xyz": [3.5700467021205395, 3.1687305075000003, 1.5473828554018414]}, {"abc": [0.66490489, 0.75, 0.62865015], "label": "Pb", "properties": {}, "species": [{"element": "Pb", "occu": 1.0}], "xyz": [2.84248043287946, 3.1687305075000003, 7.561300660401842]}, {"abc": [0.16490489, 0.25, 0.87134985], "label": "Pb", "properties": {}, "species": [{"element": "Pb", "occu": 1.0}], "xyz": [0.70497138787946, 1.0562435025, 10.480452754598158]}, {"abc": [0.33509511, 0.25, 0.37134985], "label": "Pb", "properties": {}, "species": [{"element": "Pb", "occu": 1.0}], "xyz": [1.4325376571205397, 1.0562435025, 4.4665349495981586]}, {"abc": [0.89208964, 0.75, 0.35640444], "label": "S", "properties": {}, "species": [{"element": "S", "occu": 1.0}], "xyz": [3.8136993489015873, 3.1687305075000003, 4.2867740149941085]}, {"abc": [0.60791036, 0.75, 0.85640444], "label": "S", "properties": {}, "species": [{"element": "S", "occu": 1.0}], "xyz": [2.598827786098412, 3.1687305075000003, 10.300691819994109]}, {"abc": [0.10791036, 0.25, 0.64359556], "label": "S", "properties": {}, "species": [{"element": "S", "occu": 1.0}], "xyz": [0.46131874109841237, 1.0562435025, 7.741061595005891]}, {"abc": [0.39208964, 0.25, 0.14359556], "label": "S", "properties": {}, "species": [{"element": "S", "occu": 1.0}], "xyz": [1.6761903039015875, 1.0562435025, 1.7271437900058917]}], "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_PbS\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   4.12452900\n_cell_length_b   6.03653800\n_cell_length_c   9.91161274\n_cell_angle_alpha   82.86352593\n_cell_angle_beta   90.00000000\n_cell_angle_gamma   90.00000000\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   PbS\n_chemical_formula_sum   'Pb4 S4'\n_cell_volume   244.86632842\n_cell_formula_units_Z   4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n  1  'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _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  0.75000000  0.75938000  0.40053600  1.0\n  Pb  Pb1  1  0.25000000  0.24062000  0.59946400  1.0\n  Pb  Pb2  1  0.75000000  0.22368800  0.09255600  1.0\n  Pb  Pb3  1  0.25000000  0.77631200  0.90744400  1.0\n  S  S4  1  0.75000000  0.73027000  0.09854000  1.0\n  S  S5  1  0.25000000  0.26973000  0.90146000  1.0\n  S  S6  1  0.25000000  0.04911500  0.34089400  1.0\n  S  S7  1  0.75000000  0.95088500  0.65910600  1.0\n", "composition": {"Pb": 4.0, "S": 4.0}, "description": "", "elements": ["Pb", "S"], "formula": "PbS", "identifiers": {"materials_project_id": "mp-1078696"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.6584999999999996, "density": 6.490216648099358, "energy_above_hull": 0.08266963250000003, "formation_energy_per_atom": -0.7013806712499977, "is_stable": false, "ordering": "NM", "theoretical": true, "total_magnetization": 0.0021575, "volume": 244.8663284246417}, "record_id": "mp-1078696", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 4.124529, "alpha": 82.86352592577151, "b": 6.036538, "beta": 90.0, "c": 9.911612738338045, "gamma": 90.0, "matrix": [[4.124529, 0.0, 0.0], [0.0, 6.036538, 0.0], [0.0, 1.231351, 9.834828]], "pbc": [true, true, true], "volume": 244.8663284246417}, "properties": {}, "sites": [{"abc": [0.75, 0.75938, 0.400536], "label": "Pb", "properties": {"magmom": 0.0}, "species": [{"element": "Pb", "occu": 1.0}], "xyz": [3.09339675, 5.077226630576001, 3.939202667808]}, {"abc": [0.25, 0.24062, 0.599464], "label": "Pb", "properties": {"magmom": 0.0}, "species": [{"element": "Pb", "occu": 1.0}], "xyz": [1.03113225, 2.190662369424, 5.895625332192]}, {"abc": [0.75, 0.223688, 0.092556], "label": "Pb", "properties": {"magmom": 0.0}, "species": [{"element": "Pb", "occu": 1.0}], "xyz": [3.09339675, 1.4642700353, 0.910272340368]}, {"abc": [0.25, 0.776312, 0.907444], "label": "Pb", "properties": {"magmom": 0.0}, "species": [{"element": "Pb", "occu": 1.0}], "xyz": [1.03113225, 5.8036189647, 8.924555659632]}, {"abc": [0.75, 0.73027, 0.09854], "label": "S", "properties": {"magmom": -0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [3.09339675, 4.5296399328, 0.96912395112]}, {"abc": [0.25, 0.26973, 0.90146], "label": "S", "properties": {"magmom": -0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [1.03113225, 2.7382490672, 8.86570404888]}, {"abc": [0.25, 0.049115, 0.340894], "label": "S", "properties": {"magmom": -0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [1.03113225, 0.7162447316639999, 3.3526338562319995]}, {"abc": [0.75, 0.950885, 0.659106], "label": "S", "properties": {"magmom": -0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [3.09339675, 6.551644268336, 6.482194143768]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Monoclinic", "hall": "-P 2yb", "number": 11, "point_group": "2/m", "symbol": "P2_1/m", "symprec": 0.1, "version": "2.7.0"}}}
{"cif": "# generated using pymatgen\ndata_PbS\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   6.14587200\n_cell_length_b   6.27737200\n_cell_length_c   7.00386700\n_cell_angle_alpha   90.00000000\n_cell_angle_beta   90.00000000\n_cell_angle_gamma   90.00000000\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   PbS\n_chemical_formula_sum   'Pb4 S4'\n_cell_volume   270.20866223\n_cell_formula_units_Z   4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n  1  'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _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  0.30537200  0.00089900  0.25000000  1.0\n  Pb  Pb1  1  0.69462800  0.00089900  0.75000000  1.0\n  Pb  Pb2  1  0.16440000  0.54653400  0.75000000  1.0\n  Pb  Pb3  1  0.83560000  0.54653400  0.25000000  1.0\n  S  S4  1  0.00000000  0.86038300  0.00000000  1.0\n  S  S5  1  0.00000000  0.86038300  0.50000000  1.0\n  S  S6  1  0.24686800  0.41208300  0.25000000  1.0\n  S  S7  1  0.75313200  0.41208300  0.75000000  1.0\n", "composition": {"Pb": 4.0, "S": 4.0}, "description": "", "elements": ["Pb", "S"], "formula": "PbS", "identifiers": {"materials_project_id": "mp-1078944"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 1.1332, "density": 5.881512118068401, "energy_above_hull": 0.16936187124999957, "formation_energy_per_atom": -0.6146884324999982, "is_stable": false, "ordering": "NM", "theoretical": true, "total_magnetization": 4.5e-06, "volume": 270.208662227922}, "record_id": "mp-1078944", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 6.145872, "alpha": 90.0, "b": 6.277372, "beta": 90.0, "c": 7.003867, "gamma": 90.0, "matrix": [[6.145872, 0.0, 0.0], [0.0, 6.277372, 0.0], [0.0, 0.0, 7.003867]], "pbc": [true, true, true], "volume": 270.208662227922}, "properties": {}, "sites": [{"abc": [0.305372, 0.000899, 0.25], "label": "Pb", "properties": {"magmom": 0.0}, "species": [{"element": "Pb", "occu": 1.0}], "xyz": [1.8767772243839997, 0.005643357427999999, 1.75096675]}, {"abc": [0.694628, 0.000899, 0.75], "label": "Pb", "properties": {"magmom": 0.0}, "species": [{"element": "Pb", "occu": 1.0}], "xyz": [4.269094775616, 0.005643357427999999, 5.25290025]}, {"abc": [0.1644, 0.546534, 0.75], "label": "Pb", "properties": {"magmom": 0.0}, "species": [{"element": "Pb", "occu": 1.0}], "xyz": [1.0103813568, 3.4307972286479997, 5.25290025]}, {"abc": [0.8356, 0.546534, 0.25], "label": "Pb", "properties": {"magmom": 0.0}, "species": [{"element": "Pb", "occu": 1.0}], "xyz": [5.1354906432, 3.4307972286479997, 1.75096675]}, {"abc": [0.0, 0.860383, 0.0], "label": "S", "properties": {"magmom": -0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [0.0, 5.400944153476, 0.0]}, {"abc": [0.0, 0.860383, 0.5], "label": "S", "properties": {"magmom": -0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [0.0, 5.400944153476, 3.5019335]}, {"abc": [0.246868, 0.412083, 0.25], "label": "S", "properties": {"magmom": -0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [1.517219128896, 2.5867982858759997, 1.75096675]}, {"abc": [0.753132, 0.412083, 0.75], "label": "S", "properties": {"magmom": -0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [4.628652871104, 2.5867982858759997, 5.25290025]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Orthorhombic", "hall": "P 2 -2a", "number": 28, "point_group": "mm2", "symbol": "Pma2", "symprec": 0.1, "version": "2.7.0"}}}
{"cif": "# generated using pymatgen\ndata_PbS\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   8.05746135\n_cell_length_b   8.05746135\n_cell_length_c   3.99607300\n_cell_angle_alpha   90.00000000\n_cell_angle_beta   90.00000000\n_cell_angle_gamma   103.47871177\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   PbS\n_chemical_formula_sum   'Pb4 S4'\n_cell_volume   252.29003581\n_cell_formula_units_Z   4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n  1  'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _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  0.30263900  0.24687600  0.00000000  1.0\n  Pb  Pb1  1  0.75312400  0.69736100  0.00000000  1.0\n  Pb  Pb2  1  0.77645400  0.22354600  0.50000000  1.0\n  Pb  Pb3  1  0.26438700  0.73561300  0.00000000  1.0\n  S  S4  1  0.40201300  0.03943600  0.50000000  1.0\n  S  S5  1  0.96056400  0.59798700  0.50000000  1.0\n  S  S6  1  0.63908600  0.36091400  0.00000000  1.0\n  S  S7  1  0.42673400  0.57326600  0.50000000  1.0\n", "composition": {"Pb": 4.0, "S": 4.0}, "description": "", "elements": ["Pb", "S"], "formula": "PbS", "identifiers": {"materials_project_id": "mp-1079101"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.9604999999999997, "density": 6.299240143168202, "energy_above_hull": 0.19461560500000008, "formation_energy_per_atom": -0.5894346987499977, "is_stable": false, "ordering": "NM", "theoretical": true, "total_magnetization": 0.000598, "volume": 252.2900358107746}, "record_id": "mp-1079101", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 8.057461345594964, "alpha": 90.0, "b": 8.057461345594964, "beta": 90.0, "c": 3.996073, "gamma": 103.47871177046203, "matrix": [[4.989501, -6.326734, 0.0], [4.989501, 6.326734, 0.0], [0.0, 0.0, 3.996073]], "pbc": [true, true, true], "volume": 252.2900358107746}, "properties": {}, "sites": [{"abc": [0.302639, 0.246876, 0.0], "label": "Pb", "properties": {"magmom": 0.0}, "species": [{"element": "Pb", "occu": 1.0}], "xyz": [2.7418056420149997, -0.35279766804199997, 0.0]}, {"abc": [0.753124, 0.697361, 0.0], "label": "Pb", "properties": {"magmom": 0.0}, "species": [{"element": "Pb", "occu": 1.0}], "xyz": [7.237196357984999, -0.3527976680420002, 0.0]}, {"abc": [0.776454, 0.223546, 0.5], "label": "Pb", "properties": {"magmom": 0.0}, "species": [{"element": "Pb", "occu": 1.0}], "xyz": [4.989501, -3.498101842472, 1.9980365]}, {"abc": [0.264387, 0.735613, 0.0], "label": "Pb", "properties": {"magmom": 0.0}, "species": [{"element": "Pb", "occu": 1.0}], "xyz": [4.989500999999999, 2.9813215558839996, 0.0]}, {"abc": [0.402013, 0.039436, 0.5], "label": "S", "properties": {"magmom": -0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [2.2026102269489995, -2.2939282335180002, 1.9980365]}, {"abc": [0.960564, 0.597987, 0.5], "label": "S", "properties": {"magmom": -0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [7.7763917730509995, -2.2939282335179993, 1.9980365]}, {"abc": [0.639086, 0.360914, 0.0], "label": "S", "properties": {"magmom": -0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [4.989501, -1.7599202502480007, 0.0]}, {"abc": [0.426734, 0.573266, 0.5], "label": "S", "properties": {"magmom": -0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [4.989501, 0.9270689864880004, 1.9980365]}], "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_PbS\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   7.96486250\n_cell_length_b   7.96486250\n_cell_length_c   4.06992800\n_cell_angle_alpha   90.00000000\n_cell_angle_beta   90.00000000\n_cell_angle_gamma   91.18234491\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   PbS\n_chemical_formula_sum   'Pb4 S4'\n_cell_volume   258.13733163\n_cell_formula_units_Z   4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n  1  'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _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  0.66311200  0.33914900  0.00000000  1.0\n  Pb  Pb1  1  0.33914900  0.66311200  0.00000000  1.0\n  Pb  Pb2  1  0.13738700  0.13738700  0.50000000  1.0\n  Pb  Pb3  1  0.82373100  0.82373100  0.00000000  1.0\n  S  S4  1  0.77482200  0.11785200  0.50000000  1.0\n  S  S5  1  0.11785200  0.77482200  0.50000000  1.0\n  S  S6  1  0.31089600  0.31089600  0.00000000  1.0\n  S  S7  1  0.63725100  0.63725100  0.50000000  1.0\n", "composition": {"Pb": 4.0, "S": 4.0}, "description": "", "elements": ["Pb", "S"], "formula": "PbS", "identifiers": {"materials_project_id": "mp-1079543"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.4910000000000001, "density": 6.156550512340493, "energy_above_hull": 0.16377571124999957, "formation_energy_per_atom": -0.6202745924999982, "is_stable": false, "ordering": "NM", "theoretical": true, "total_magnetization": 0.0023703, "volume": 258.1373316299497}, "record_id": "mp-1079543", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 7.964862502637757, "alpha": 90.0, "b": 7.964862502637757, "beta": 90.0, "c": 4.069928, "gamma": 91.1823449133938, "matrix": [[5.573599, -5.689818, 0.0], [5.573599, 5.689818, 0.0], [0.0, 0.0, 4.069928]], "pbc": [true, true, true], "volume": 258.1373316299497}, "properties": {}, "sites": [{"abc": [0.663112, 0.339149, 0.0], "label": "Pb", "properties": {"magmom": 0.0}, "species": [{"element": "Pb", "occu": 1.0}], "xyz": [5.586200907338999, -1.8432905087340001, 0.0]}, {"abc": [0.339149, 0.663112, 0.0], "label": "Pb", "properties": {"magmom": 0.0}, "species": [{"element": "Pb", "occu": 1.0}], "xyz": [5.586200907338999, 1.8432905087340001, 0.0]}, {"abc": [0.137387, 0.137387, 0.5], "label": "Pb", "properties": {"magmom": 0.0}, "species": [{"element": "Pb", "occu": 1.0}], "xyz": [1.531480091626, 0.0, 2.034964]}, {"abc": [0.823731, 0.823731, 0.0], "label": "Pb", "properties": {"magmom": 0.0}, "species": [{"element": "Pb", "occu": 1.0}], "xyz": [9.182292555738, 0.0, 0.0]}, {"abc": [0.774822, 0.117852, 0.5], "label": "S", "properties": {"magmom": -0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [4.975406913726, -3.73803973146, 2.034964]}, {"abc": [0.117852, 0.774822, 0.5], "label": "S", "properties": {"magmom": -0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [4.975406913726, 3.73803973146, 2.034964]}, {"abc": [0.310896, 0.310896, 0.0], "label": "S", "properties": {"magmom": -0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [3.4656192694079997, 0.0, 0.0]}, {"abc": [0.637251, 0.637251, 0.5], "label": "S", "properties": {"magmom": -0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [7.103563072698, 0.0, 2.034964]}], "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_PbS\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   4.03314200\n_cell_length_b   5.94564100\n_cell_length_c   10.56022666\n_cell_angle_alpha   86.40497489\n_cell_angle_beta   90.00000000\n_cell_angle_gamma   90.00000000\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   PbS\n_chemical_formula_sum   'Pb4 S4'\n_cell_volume   252.73185143\n_cell_formula_units_Z   4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n  1  'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _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  0.75000000  0.30896500  0.63270800  1.0\n  Pb  Pb1  1  0.25000000  0.69103500  0.36729200  1.0\n  Pb  Pb2  1  0.75000000  0.75356000  0.89674500  1.0\n  Pb  Pb3  1  0.25000000  0.24644000  0.10325500  1.0\n  S  S4  1  0.75000000  0.26242400  0.92469100  1.0\n  S  S5  1  0.25000000  0.73757600  0.07530900  1.0\n  S  S6  1  0.25000000  0.61745500  0.64378000  1.0\n  S  S7  1  0.75000000  0.38254500  0.35622000  1.0\n", "composition": {"Pb": 4.0, "S": 4.0}, "description": "", "elements": ["Pb", "S"], "formula": "PbS", "identifiers": {"materials_project_id": "mp-1087486"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 1.2237999999999998, "density": 6.288228065911582, "energy_above_hull": 0.08189728749999947, "formation_energy_per_atom": -0.7021530162499983, "is_stable": false, "ordering": "NM", "theoretical": true, "total_magnetization": 0.0005652, "volume": 252.73185142819543}, "record_id": "mp-1087486", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 4.033142, "alpha": 86.40497488797362, "b": 5.945641, "beta": 90.0, "c": 10.56022666057907, "gamma": 90.0, "matrix": [[4.033142, 0.0, 0.0], [0.0, 5.945641, 0.0], [0.0, 0.662167, 10.539446]], "pbc": [true, true, true], "volume": 252.73185142819543}, "properties": {}, "sites": [{"abc": [0.75, 0.308965, 0.632708], "label": "Pb", "properties": {"magmom": 0.0}, "species": [{"element": "Pb", "occu": 1.0}], "xyz": [3.0248565, 2.255953329801, 6.668391799768]}, {"abc": [0.25, 0.691035, 0.367292], "label": "Pb", "properties": {"magmom": 0.0}, "species": [{"element": "Pb", "occu": 1.0}], "xyz": [1.0082855, 4.351854670199, 3.871054200232]}, {"abc": [0.75, 0.75356, 0.896745], "label": "Pb", "properties": {"magmom": 0.0}, "species": [{"element": "Pb", "occu": 1.0}], "xyz": [3.0248565, 5.074192178375, 9.45119550327]}, {"abc": [0.25, 0.24644, 0.103255], "label": "Pb", "properties": {"magmom": 0.0}, "species": [{"element": "Pb", "occu": 1.0}], "xyz": [1.0082855, 1.533615821625, 1.08825049673]}, {"abc": [0.75, 0.262424, 0.924691], "label": "S", "properties": {"magmom": -0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [3.0248565, 2.172578759181, 9.745730861186]}, {"abc": [0.25, 0.737576, 0.075309], "label": "S", "properties": {"magmom": -0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [1.0082855, 4.435229240819, 0.793715138814]}, {"abc": [0.25, 0.617455, 0.64378], "label": "S", "properties": {"magmom": -0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [1.0082855, 4.097455634915, 6.78508454588]}, {"abc": [0.75, 0.382545, 0.35622], "label": "S", "properties": {"magmom": -0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [3.0248565, 2.510352365085, 3.7543614541199997]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Monoclinic", "hall": "-P 2yb", "number": 11, "point_group": "2/m", "symbol": "P2_1/m", "symprec": 0.1, "version": "2.7.0"}}}
{"cif": "# generated using pymatgen\ndata_PbS\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   4.27270400\n_cell_length_b   6.07710700\n_cell_length_c   8.56195500\n_cell_angle_alpha   90.00000000\n_cell_angle_beta   90.00000000\n_cell_angle_gamma   90.00000000\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   PbS\n_chemical_formula_sum   'Pb4 S4'\n_cell_volume   222.31697846\n_cell_formula_units_Z   4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n  1  'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _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  0.75000000  0.73569900  0.12348900  1.0\n  Pb  Pb1  1  0.75000000  0.76430100  0.62348900  1.0\n  Pb  Pb2  1  0.25000000  0.26430100  0.87651100  1.0\n  Pb  Pb3  1  0.25000000  0.23569900  0.37651100  1.0\n  S  S4  1  0.25000000  0.79474300  0.84835300  1.0\n  S  S5  1  0.25000000  0.70525700  0.34835300  1.0\n  S  S6  1  0.75000000  0.20525700  0.15164700  1.0\n  S  S7  1  0.75000000  0.29474300  0.65164700  1.0\n", "composition": {"Pb": 4.0, "S": 4.0}, "description": "", "elements": ["Pb", "S"], "formula": "PbS", "identifiers": {"materials_project_id": "mp-1091375"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.6608999999999998, "density": 7.148511698559247, "energy_above_hull": 0.017555328749999433, "formation_energy_per_atom": -0.7664949749999983, "is_stable": false, "ordering": "NM", "theoretical": true, "total_magnetization": 2.09e-05, "volume": 222.31697845872986}, "record_id": "mp-1091375", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 4.272704, "alpha": 90.0, "b": 6.077107, "beta": 90.0, "c": 8.561955, "gamma": 90.0, "matrix": [[4.272704, 0.0, 0.0], [0.0, 6.077107, 0.0], [0.0, 0.0, 8.561955]], "pbc": [true, true, true], "volume": 222.31697845872986}, "properties": {}, "sites": [{"abc": [0.75, 0.735699, 0.123489], "label": "Pb", "properties": {"magmom": -0.0}, "species": [{"element": "Pb", "occu": 1.0}], "xyz": [3.204528, 4.470921542793, 1.0573072609949998]}, {"abc": [0.75, 0.764301, 0.623489], "label": "Pb", "properties": {"magmom": -0.0}, "species": [{"element": "Pb", "occu": 1.0}], "xyz": [3.204528, 4.644738957207, 5.338284760994999]}, {"abc": [0.25, 0.264301, 0.876511], "label": "Pb", "properties": {"magmom": -0.0}, "species": [{"element": "Pb", "occu": 1.0}], "xyz": [1.068176, 1.606185457207, 7.504647739005]}, {"abc": [0.25, 0.235699, 0.376511], "label": "Pb", "properties": {"magmom": -0.0}, "species": [{"element": "Pb", "occu": 1.0}], "xyz": [1.068176, 1.432368042793, 3.2236702390049996]}, {"abc": [0.25, 0.794743, 0.848353], "label": "S", "properties": {"magmom": 0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [1.068176, 4.829738248501, 7.263560210114999]}, {"abc": [0.25, 0.705257, 0.348353], "label": "S", "properties": {"magmom": 0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [1.068176, 4.285922251499, 2.982582710115]}, {"abc": [0.75, 0.205257, 0.151647], "label": "S", "properties": {"magmom": 0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [3.204528, 1.247368751499, 1.298394789885]}, {"abc": [0.75, 0.294743, 0.651647], "label": "S", "properties": {"magmom": 0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [3.204528, 1.7911847485009997, 5.579372289885]}], "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_PbS\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   4.25010497\n_cell_length_b   4.25010497\n_cell_length_c   11.29827708\n_cell_angle_alpha   90.00000000\n_cell_angle_beta   90.00000000\n_cell_angle_gamma   90.03442691\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   PbS\n_chemical_formula_sum   'Pb2 S2'\n_cell_volume   204.08517395\n_cell_formula_units_Z   2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n  1  'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _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  0.25663803  0.24336197  0.37541860  1.0\n  Pb  Pb1  1  0.75663803  0.74336197  0.62458140  1.0\n  S  S2  1  0.76436197  0.73563803  0.38632475  1.0\n  S  S3  1  0.26436197  0.23563803  0.61367525  1.0\n", "composition": {"Pb": 2.0, "S": 2.0}, "description": "", "elements": ["Pb", "S"], "formula": "PbS", "identifiers": {"materials_project_id": "mp-2350391"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 1.6745, "density": 3.893559464729417, "energy_above_hull": 0.05909927749999966, "formation_energy_per_atom": -0.7249510262499981, "is_stable": false, "ordering": "NM", "theoretical": true, "total_magnetization": 0.0, "volume": 204.085173951622}, "record_id": "mp-2350391", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 4.250104970827489, "alpha": 90.0, "b": 4.250104970827489, "beta": 90.0, "c": 11.29827708, "gamma": 90.03442690719433, "matrix": [[3.00437503, -3.00618079, 0.0], [3.00437503, 3.00618079, 0.0], [0.0, 0.0, 11.29827708]], "pbc": [true, true, true], "volume": 204.085173951622}, "properties": {}, "sites": [{"abc": [0.25663803, 0.24336197, 0.3754186], "label": "Pb", "properties": {"magmom": 0.0}, "species": [{"element": "Pb", "occu": 1.0}], "xyz": [1.5021875150000001, -0.03991023653888737, 4.241583363785688]}, {"abc": [0.75663803, 0.74336197, 0.6245814], "label": "Pb", "properties": {"magmom": 0.0}, "species": [{"element": "Pb", "occu": 1.0}], "xyz": [4.5065625449999995, -0.039910236538887034, 7.056693716214312]}, {"abc": [0.76436197, 0.73563803, 0.38632475], "label": "S", "properties": {"magmom": 0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [4.5065625449999995, -0.08634935664111243, 4.36480406836173]}, {"abc": [0.26436197, 0.23563803, 0.61367525], "label": "S", "properties": {"magmom": 0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [1.502187515, -0.08634935664111265, 6.93347301163827]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Tetragonal", "hall": "P 4ab 2ab -1ab", "number": 129, "point_group": "4/mmm", "symbol": "P4/nmm", "symprec": 0.1, "version": "2.7.0"}}}
{"cif": "# generated using pymatgen\ndata_PbS2\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   5.75964767\n_cell_length_b   5.75964767\n_cell_length_c   5.75964767\n_cell_angle_alpha   98.05457125\n_cell_angle_beta   115.46387250\n_cell_angle_gamma   115.46387250\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   PbS2\n_chemical_formula_sum   'Pb2 S4'\n_cell_volume   142.83734106\n_cell_formula_units_Z   2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n  1  'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _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  0.00000000  0.75000000  0.75000000  1.0\n  Pb  Pb1  1  0.00000000  0.25000000  0.25000000  1.0\n  S  S2  1  0.26193605  0.88096703  0.38096703  1.0\n  S  S3  1  0.73806395  0.11903297  0.61903297  1.0\n  S  S4  1  0.50000000  0.61903297  0.88096703  1.0\n  S  S5  1  0.50000000  0.38096703  0.11903297  1.0\n", "composition": {"Pb": 2.0, "S": 4.0}, "description": "", "elements": ["Pb", "S"], "formula": "PbS2", "identifiers": {"materials_project_id": "mp-1025039"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.08300000000000018, "density": 6.308631373636377, "energy_above_hull": 0.0, "formation_energy_per_atom": -0.6219328300000004, "is_stable": true, "ordering": "Unknown", "theoretical": true, "total_magnetization": 0.0, "volume": 142.83734106035055}, "record_id": "mp-1025039", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 5.759647670680763, "alpha": 98.05457125291113, "b": 5.759647670680763, "beta": 115.46387250178145, "c": 5.759647670680763, "gamma": 115.46387250178145, "matrix": [[-3.07496717, -3.07496717, 3.77659835], [-3.07496717, 3.07496717, -3.77659835], [3.07496717, -3.07496717, -3.77659835]], "pbc": [true, true, true], "volume": 142.83734106035058}, "properties": {}, "sites": [{"abc": [0.0, 0.75, 0.75], "label": "Pb", "properties": {}, "species": [{"element": "Pb", "occu": 1.0}], "xyz": [0.0, 0.0, -5.664897525]}, {"abc": [0.0, 0.25, 0.25], "label": "Pb", "properties": {}, "species": [{"element": "Pb", "occu": 1.0}], "xyz": [0.0, 0.0, -1.888299175]}, {"abc": [0.26193605, 0.88096703, 0.38096703], "label": "S", "properties": {}, "species": [{"element": "S", "occu": 1.0}], "xyz": [-2.342928339389478, 0.7320388306105212, -3.7765908345692836]}, {"abc": [0.73806395, 0.11903297, 0.61903297], "label": "S", "properties": {}, "species": [{"element": "S", "occu": 1.0}], "xyz": [-0.7320388306105217, -3.8070060006105213, -7.515430716420468e-06]}, {"abc": [0.5, 0.61903297, 0.88096703], "label": "S", "properties": {}, "species": [{"element": "S", "occu": 1.0}], "xyz": [-0.7320449497951902, -2.3429222202048097, -3.7765983499999995]}, {"abc": [0.5, 0.38096703, 0.11903297], "label": "S", "properties": {}, "species": [{"element": "S", "occu": 1.0}], "xyz": [-2.3429222202048097, -0.7320449497951897, 0.0]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Tetragonal", "hall": "-I 4 2c", "number": 140, "point_group": "4/mmm", "symbol": "I4/mcm", "symprec": 0.1, "version": "2.7.0"}}}
{"cif": "# generated using pymatgen\ndata_PbS2\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   3.87524285\n_cell_length_b   3.87524285\n_cell_length_c   6.09974900\n_cell_angle_alpha   90.00000000\n_cell_angle_beta   90.00000000\n_cell_angle_gamma   120.00001452\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   PbS2\n_chemical_formula_sum   'Pb1 S2'\n_cell_volume   79.33053444\n_cell_formula_units_Z   1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n  1  'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _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  0.00000000  0.00000000  0.00000000  1.0\n  S  S1  1  0.33333300  0.66666700  0.25266600  1.0\n  S  S2  1  0.66666700  0.33333300  0.74733400  1.0\n", "composition": {"Pb": 1.0, "S": 2.0}, "description": "", "elements": ["Pb", "S"], "formula": "PbS2", "identifiers": {"materials_project_id": "mp-1206683"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.4437000000000002, "density": 5.679453299702949, "energy_above_hull": 0.33384250166666796, "formation_energy_per_atom": -0.28809032833333187, "is_stable": false, "ordering": "NM", "theoretical": true, "total_magnetization": 0.0004567, "volume": 79.33053443605719}, "record_id": "mp-1206683", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 3.875242850599431, "alpha": 90.0, "b": 3.875242850599431, "beta": 90.0, "c": 6.099749, "gamma": 120.00001452172299, "matrix": [[1.937621, -3.356059, 0.0], [1.937621, 3.356059, 0.0], [0.0, 0.0, 6.099749]], "pbc": [true, true, true], "volume": 79.33053443605719}, "properties": {}, "sites": [{"abc": [0.0, 0.0, 0.0], "label": "Pb", "properties": {"magmom": 0.0}, "species": [{"element": "Pb", "occu": 1.0}], "xyz": [0.0, 0.0, 0.0]}, {"abc": [0.333333, 0.666667, 0.252666], "label": "S", "properties": {"magmom": 0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [1.937621, 1.1186885707060001, 1.541199180834]}, {"abc": [0.666667, 0.333333, 0.747334], "label": "S", "properties": {"magmom": 0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [1.937621, -1.1186885707060001, 4.558549819166]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Trigonal", "hall": "-P 3 2\"", "number": 164, "point_group": "-3m", "symbol": "P-3m1", "symprec": 0.1, "version": "2.7.0"}}}