raw/materials_project/materials_project-part-152.jsonl

{"cif": "# generated using pymatgen\ndata_W21S8\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   3.12056000\n_cell_length_b   11.92871082\n_cell_length_c   11.92871082\n_cell_angle_alpha   89.01969350\n_cell_angle_beta   82.48415391\n_cell_angle_gamma   82.48415391\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   W21S8\n_chemical_formula_sum   'W21 S8'\n_cell_volume   436.44048625\n_cell_formula_units_Z   1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n  1  'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n  W  W0  1  0.34441800  0.09731800  0.21384600  1.0\n  W  W1  1  0.65558200  0.90268200  0.78615400  1.0\n  W  W2  1  0.55826400  0.78615400  0.09731800  1.0\n  W  W3  1  0.44173600  0.21384600  0.90268200  1.0\n  W  W4  1  0.01396100  0.26473700  0.70734100  1.0\n  W  W5  1  0.98603900  0.73526300  0.29265900  1.0\n  W  W6  1  0.72130200  0.29265900  0.26473700  1.0\n  W  W7  1  0.27869800  0.70734100  0.73526300  1.0\n  W  W8  1  0.19210000  0.00558500  0.61021500  1.0\n  W  W9  1  0.80790000  0.99441500  0.38978500  1.0\n  W  W10  1  0.80231500  0.38978500  0.00558500  1.0\n  W  W11  1  0.19768500  0.61021500  0.99441500  1.0\n  W  W12  1  0.45065200  0.62791500  0.47078000  1.0\n  W  W13  1  0.54934800  0.37208500  0.52921900  1.0\n  W  W14  1  0.92143300  0.52921900  0.62791500  1.0\n  W  W15  1  0.07856700  0.47078000  0.37208500  1.0\n  W  W16  1  0.18771200  0.19183000  0.43274500  1.0\n  W  W17  1  0.81228800  0.80817000  0.56725500  1.0\n  W  W18  1  0.62045800  0.56725500  0.19183000  1.0\n  W  W19  1  0.37954200  0.43274500  0.80817000  1.0\n  W  W20  1  0.00000000  0.00000000  0.00000000  1.0\n  S  S21  1  0.06003300  0.07457800  0.80535600  1.0\n  S  S22  1  0.93996700  0.92542200  0.19464400  1.0\n  S  S23  1  0.86538900  0.19464400  0.07457800  1.0\n  S  S24  1  0.13461100  0.80535600  0.92542200  1.0\n  S  S25  1  0.37282200  0.84159800  0.41275800  1.0\n  S  S26  1  0.62717800  0.15840200  0.58724200  1.0\n  S  S27  1  0.78558000  0.58724200  0.84159800  1.0\n  S  S28  1  0.21442000  0.41275800  0.15840200  1.0\n", "composition": {"S": 8.0, "W": 21.0}, "description": "", "elements": ["S", "W"], "formula": "W21S8", "identifiers": {"materials_project_id": "mp-1207867"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 15.664690257507859, "energy_above_hull": 0.5473907817241397, "formation_energy_per_atom": 0.181771467844822, "is_stable": false, "ordering": "NM", "theoretical": true, "total_magnetization": 0.0004713, "volume": 436.4404862533385}, "record_id": "mp-1207867", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 3.12056, "alpha": 89.01969349614635, "b": 11.928710822887442, "beta": 82.48415390639077, "c": 11.928710822887442, "gamma": 82.48415390639077, "matrix": [[0.0, 0.0, 3.12056], [-8.362406, 8.362406, 1.56028], [-8.362406, -8.362406, 1.56028]], "pbc": [true, true, true], "volume": 436.4404862533385}, "properties": {}, "sites": [{"abc": [0.344418, 0.097318, 0.213846], "label": "W", "properties": {"magmom": -0.0}, "species": [{"element": "W", "occu": 1.0}], "xyz": [-2.602079700584, -0.9744544463679999, 1.5602800000000001]}, {"abc": [0.655582, 0.902682, 0.786154], "label": "W", "properties": {"magmom": -0.0}, "species": [{"element": "W", "occu": 1.0}], "xyz": [-14.122732299416, 0.974454446368, 4.68084]}, {"abc": [0.558264, 0.786154, 0.097318], "label": "W", "properties": {"magmom": 0.0}, "species": [{"element": "W", "occu": 1.0}], "xyz": [-7.387951553632, 5.7603262994160005, 3.12056]}, {"abc": [0.441736, 0.213846, 0.902682], "label": "W", "properties": {"magmom": 0.0}, "species": [{"element": "W", "occu": 1.0}], "xyz": [-9.336860446368, -5.7603262994160005, 3.12056]}, {"abc": [0.013961, 0.264737, 0.707341], "label": "W", "properties": {"magmom": -0.0}, "species": [{"element": "W", "occu": 1.0}], "xyz": [-8.128910899668, -3.701234345224, 1.56028]}, {"abc": [0.986039, 0.735263, 0.292659], "label": "W", "properties": {"magmom": -0.0}, "species": [{"element": "W", "occu": 1.0}], "xyz": [-8.595901100332, 3.701234345224, 4.68084]}, {"abc": [0.721302, 0.292659, 0.264737], "label": "W", "properties": {"magmom": 0.0}, "species": [{"element": "W", "occu": 1.0}], "xyz": [-4.661171654776, 0.23349510033200005, 3.1205600000000002]}, {"abc": [0.278698, 0.707341, 0.735263], "label": "W", "properties": {"magmom": 0.0}, "species": [{"element": "W", "occu": 1.0}], "xyz": [-12.063640345224, -0.23349510033200005, 3.12056]}, {"abc": [0.1921, 0.005585, 0.610215], "label": "W", "properties": {"magmom": 0.0}, "species": [{"element": "W", "occu": 1.0}], "xyz": [-5.149569614799999, -5.05616153978, 1.5602799999999997]}, {"abc": [0.8079, 0.994415, 0.389785], "label": "W", "properties": {"magmom": 0.0}, "species": [{"element": "W", "occu": 1.0}], "xyz": [-11.575242385200001, 5.0561615397800015, 4.68084]}, {"abc": [0.802315, 0.389785, 0.005585], "label": "W", "properties": {"magmom": -0.0}, "species": [{"element": "W", "occu": 1.0}], "xyz": [-3.30624446022, 3.2128363851999997, 3.12056]}, {"abc": [0.197685, 0.610215, 0.994415], "label": "W", "properties": {"magmom": -0.0}, "species": [{"element": "W", "occu": 1.0}], "xyz": [-13.41856753978, -3.212836385200002, 3.12056]}, {"abc": [0.450652, 0.627915, 0.47078], "label": "W", "properties": {"magmom": -0.0}, "species": [{"element": "W", "occu": 1.0}], "xyz": [-9.18773366017, 1.3140266668099998, 3.1205584397199995]}, {"abc": [0.549348, 0.372085, 0.529219], "label": "W", "properties": {"magmom": -0.0}, "species": [{"element": "W", "occu": 1.0}], "xyz": [-7.537069977424, -1.3140183044040001, 3.12056]}, {"abc": [0.921433, 0.529219, 0.627915], "label": "W", "properties": {"magmom": -0.0}, "species": [{"element": "W", "occu": 1.0}], "xyz": [-9.676424304404, -0.8253360225759998, 4.680839999999999]}, {"abc": [0.078567, 0.47078, 0.372085], "label": "W", "properties": {"magmom": -0.0}, "species": [{"element": "W", "occu": 1.0}], "xyz": [-7.04837933319, 0.8253276601700001, 1.5602784397199998]}, {"abc": [0.187712, 0.19183, 0.432745], "label": "W", "properties": {"magmom": 0.0}, "species": [{"element": "W", "occu": 1.0}], "xyz": [-5.22294972745, -2.01462904149, 1.5602784397199998]}, {"abc": [0.812288, 0.80817, 0.567255], "label": "W", "properties": {"magmom": 0.0}, "species": [{"element": "W", "occu": 1.0}], "xyz": [-11.50186227255, 2.014629041490001, 4.680841560279999]}, {"abc": [0.620458, 0.567255, 0.19183], "label": "W", "properties": {"magmom": -0.0}, "species": [{"element": "W", "occu": 1.0}], "xyz": [-6.34777695851, 3.1394562725499995, 3.1205615602799996]}, {"abc": [0.379542, 0.432745, 0.80817], "label": "W", "properties": {"magmom": -0.0}, "species": [{"element": "W", "occu": 1.0}], "xyz": [-10.37703504149, -3.139456272550001, 3.12055843972]}, {"abc": [0.0, 0.0, 0.0], "label": "W", "properties": {"magmom": 0.0}, "species": [{"element": "W", "occu": 1.0}], "xyz": [0.0, 0.0, 0.0]}, {"abc": [0.060033, 0.074578, 0.805356], "label": "S", "properties": {"magmom": 0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [-7.358365361204, -6.111062331867999, 1.56028]}, {"abc": [0.939967, 0.925422, 0.194644], "label": "S", "properties": {"magmom": 0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [-9.366446638795999, 6.111062331867999, 4.68084]}, {"abc": [0.865389, 0.194644, 0.074578], "label": "S", "properties": {"magmom": -0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [-2.2513436681320003, 1.004040638796, 3.12056]}, {"abc": [0.134611, 0.805356, 0.925422], "label": "S", "properties": {"magmom": -0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [-14.473468331867998, -1.004040638796, 3.12056]}, {"abc": [0.372822, 0.841598, 0.412758], "label": "S", "properties": {"magmom": 0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [-10.489434140536, 3.5861341890399996, 3.1205599999999993]}, {"abc": [0.627178, 0.158402, 0.587242], "label": "S", "properties": {"magmom": 0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [-6.235377859464, -3.586134189040001, 3.1205600000000002]}, {"abc": [0.78558, 0.587242, 0.841598], "label": "S", "properties": {"magmom": -0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [-11.94854018904, -2.127028140535999, 4.68084]}, {"abc": [0.21442, 0.412758, 0.158402], "label": "S", "properties": {"magmom": -0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [-4.77627181096, 2.127028140536, 1.56028]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Tetragonal", "hall": "-I 4", "number": 87, "point_group": "4/m", "symbol": "I4/m", "symprec": 0.1, "version": "2.7.0"}}}
{"cif": "# generated using pymatgen\ndata_WS\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   3.02550955\n_cell_length_b   3.02550955\n_cell_length_c   8.18080000\n_cell_angle_alpha   90.00000000\n_cell_angle_beta   90.00000000\n_cell_angle_gamma   119.99999016\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   WS\n_chemical_formula_sum   'W2 S2'\n_cell_volume   64.85201977\n_cell_formula_units_Z   2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n  1  'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n  W  W0  1  0.66666700  0.33333300  0.53628700  1.0\n  W  W1  1  0.33333300  0.66666700  0.03628700  1.0\n  S  S2  1  0.66666700  0.33333300  0.84071300  1.0\n  S  S3  1  0.33333300  0.66666700  0.34071300  1.0\n", "composition": {"S": 2.0, "W": 2.0}, "description": "", "elements": ["S", "W"], "formula": "WS", "identifiers": {"materials_project_id": "mp-1004526"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 11.05651570930976, "energy_above_hull": 0.4312107525000002, "formation_energy_per_atom": -0.23147425390624932, "is_stable": false, "ordering": "NM", "theoretical": true, "total_magnetization": 0.0003956, "volume": 64.85201976845094}, "record_id": "mp-1004526", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 3.0255095501830764, "alpha": 90.0, "b": 3.0255095501830764, "beta": 90.0, "c": 8.1808, "gamma": 119.9999901637564, "matrix": [[1.512755, -2.620168, 0.0], [1.512755, 2.620168, 0.0], [0.0, 0.0, 8.1808]], "pbc": [true, true, true], "volume": 64.85201976845094}, "properties": {}, "sites": [{"abc": [0.666667, 0.333333, 0.536287], "label": "W", "properties": {"magmom": 0.0}, "species": [{"element": "W", "occu": 1.0}], "xyz": [1.5127549999999998, -0.8733910801120001, 4.387256689599999]}, {"abc": [0.333333, 0.666667, 0.036287], "label": "W", "properties": {"magmom": 0.0}, "species": [{"element": "W", "occu": 1.0}], "xyz": [1.5127549999999998, 0.8733910801120001, 0.2968566896]}, {"abc": [0.666667, 0.333333, 0.840713], "label": "S", "properties": {"magmom": -0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [1.5127549999999998, -0.8733910801120001, 6.8777049104]}, {"abc": [0.333333, 0.666667, 0.340713], "label": "S", "properties": {"magmom": -0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [1.5127549999999998, 0.8733910801120001, 2.7873049103999996]}], "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_WS2\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   3.18422303\n_cell_length_b   3.18422276\n_cell_length_c   12.97828236\n_cell_angle_alpha   90.00000000\n_cell_angle_beta   90.00000000\n_cell_angle_gamma   59.99999709\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   WS2\n_chemical_formula_sum   'W2 S4'\n_cell_volume   113.96060831\n_cell_formula_units_Z   2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n  1  'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n  W  W0  1  0.66666600  0.66666700  0.75000000  1.0\n  W  W1  1  0.33333400  0.33333300  0.25000000  1.0\n  S  S2  1  0.66666600  0.66666700  0.12980494  1.0\n  S  S3  1  0.33333400  0.33333300  0.62980394  1.0\n  S  S4  1  0.66666600  0.66666700  0.37019506  1.0\n  S  S5  1  0.33333400  0.33333300  0.87019606  1.0\n", "composition": {"S": 4.0, "W": 2.0}, "description": "", "elements": ["S", "W"], "formula": "WS2", "identifiers": {"materials_project_id": "mp-224"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 1.5656999999999996, "density": 7.226424622401496, "energy_above_hull": 0.0, "formation_energy_per_atom": -0.883580008541666, "is_stable": true, "ordering": "Unknown", "theoretical": false, "total_magnetization": 0.0, "volume": 113.96060830514946}, "record_id": "mp-224", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 3.18422303, "alpha": 90.0, "b": 3.184222759446127, "beta": 90.0, "c": 12.97828236, "gamma": 59.99999708542767, "matrix": [[3.18422303, -0.0, 0.0], [1.59211152, 2.75761772, 0.0], [-0.0, -0.0, 12.97828236]], "pbc": [true, true, true], "volume": 113.96060830514946}, "properties": {}, "sites": [{"abc": [0.666666, 0.666667, 0.75], "label": "W", "properties": {}, "species": [{"element": "W", "occu": 1.0}], "xyz": [3.18422144122182, 1.8384127325392399, 9.73371177]}, {"abc": [0.333334, 0.333333, 0.25], "label": "W", "properties": {}, "species": [{"element": "W", "occu": 1.0}], "xyz": [1.5921131087781801, 0.91920498746076, 3.24457059]}, {"abc": [0.666666, 0.666667, 0.12980494], "label": "S", "properties": {}, "species": [{"element": "S", "occu": 1.0}], "xyz": [3.18422144122182, 1.8384127325392399, 1.6846451630428585]}, {"abc": [0.333334, 0.333333, 0.62980394], "label": "S", "properties": {}, "species": [{"element": "S", "occu": 1.0}], "xyz": [1.5921131087781801, 0.91920498746076, 8.173773364760498]}, {"abc": [0.666666, 0.666667, 0.37019506], "label": "S", "properties": {}, "species": [{"element": "S", "occu": 1.0}], "xyz": [3.18422144122182, 1.8384127325392399, 4.804496016957142]}, {"abc": [0.333334, 0.333333, 0.87019606], "label": "S", "properties": {}, "species": [{"element": "S", "occu": 1.0}], "xyz": [1.5921131087781801, 0.91920498746076, 11.293650175239502]}], "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_WS2\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   6.74526743\n_cell_length_b   6.74526764\n_cell_length_c   6.74526793\n_cell_angle_alpha   27.31076796\n_cell_angle_beta   27.31076339\n_cell_angle_gamma   27.31077248\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   WS2\n_chemical_formula_sum   'W1 S2'\n_cell_volume   57.00912584\n_cell_formula_units_Z   1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n  1  'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n  W  W0  1  0.00066787  0.00066787  0.00066787  1.0\n  S  S1  1  0.41411232  0.41411232  0.41411232  1.0\n  S  S2  1  0.25391981  0.25391981  0.25391981  1.0\n", "composition": {"S": 2.0, "W": 1.0}, "description": "", "elements": ["S", "W"], "formula": "WS2", "identifiers": {"materials_project_id": "mp-9813"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 1.5593000000000004, "density": 7.2227712112961635, "energy_above_hull": 0.0008838066666640998, "formation_energy_per_atom": -0.8826962018750019, "is_stable": false, "ordering": "Unknown", "theoretical": false, "total_magnetization": 0.0, "volume": 57.009125843015475}, "record_id": "mp-9813", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 6.745267429593148, "alpha": 27.310767961141263, "b": 6.745267638852109, "beta": 27.310763390277906, "c": 6.745267930995722, "gamma": 27.31077247907446, "matrix": [[3.15385894, 0.04009674, 5.96239874], [1.51108093, 2.7685865, 5.96239874], [0.06659692, 0.04009674, 6.74481998]], "pbc": [true, true, true], "volume": 57.009125843015475}, "properties": {}, "sites": [{"abc": [0.00066787, 0.00066787, 0.00066787], "label": "W", "properties": {}, "species": [{"element": "W", "occu": 1.0}], "xyz": [0.0031600514759373, 0.0019026146852426002, 0.012468877413010199]}, {"abc": [0.41411232, 0.41411232, 0.41411232], "label": "S", "properties": {}, "species": [{"element": "S", "occu": 1.0}], "xyz": [1.9593876772722527, 1.1797148866873537, 7.731318599873107]}, {"abc": [0.25391981, 0.25391981, 0.25391981], "label": "S", "properties": {}, "species": [{"element": "S", "occu": 1.0}], "xyz": [1.2014309227248101, 0.7233616712534038, 4.7405857182158835]}], "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_WS2\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   3.18320817\n_cell_length_b   3.18320792\n_cell_length_c   23.66876325\n_cell_angle_alpha   90.00000000\n_cell_angle_beta   90.00000000\n_cell_angle_gamma   60.00001885\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   WS2\n_chemical_formula_sum   'W2 S4'\n_cell_volume   207.69991883\n_cell_formula_units_Z   2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n  1  'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n  W  W0  1  0.66666600  0.66666700  0.43072604  1.0\n  W  W1  1  0.33333400  0.33333300  0.15609096  1.0\n  S  S2  1  0.66666600  0.66666700  0.09022461  1.0\n  S  S3  1  0.33333400  0.33333300  0.36485033  1.0\n  S  S4  1  0.66666600  0.66666700  0.22196767  1.0\n  S  S5  1  0.33333400  0.33333300  0.49659339  1.0\n", "composition": {"S": 4.0, "W": 2.0}, "description": "", "elements": ["S", "W"], "formula": "WS2", "identifiers": {"materials_project_id": "mp-1023925"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 1.697, "density": 3.9649882892864095, "energy_above_hull": 0.007448381666669945, "formation_energy_per_atom": -0.8761316268749985, "is_stable": false, "ordering": "Unknown", "theoretical": true, "total_magnetization": 0.0, "volume": 207.69991882835984}, "record_id": "mp-1023925", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 3.18320817, "alpha": 90.0, "b": 3.183207916654656, "beta": 90.0, "c": 23.66876325, "gamma": 60.00001885073527, "matrix": [[3.18320817, -1e-08, 0.0], [1.59160306, 2.75673944, 0.0], [-0.0, -0.0, 23.66876325]], "pbc": [true, true, true], "volume": 207.69991882835984}, "properties": {}, "sites": [{"abc": [0.666666, 0.666667, 0.43072604], "label": "W", "properties": {}, "species": [{"element": "W", "occu": 1.0}], "xyz": [3.18320589506224, 1.8378272055798202, 10.19475266637003]}, {"abc": [0.333334, 0.333333, 0.15609096], "label": "W", "properties": {}, "species": [{"element": "W", "occu": 1.0}], "xyz": [1.59160533493776, 0.91891222442018, 3.69447997770522]}, {"abc": [0.666666, 0.666667, 0.09022461], "label": "S", "properties": {}, "species": [{"element": "S", "occu": 1.0}], "xyz": [3.18320589506224, 1.8378272055798202, 2.1355049334135825]}, {"abc": [0.333334, 0.333333, 0.36485033], "label": "S", "properties": {}, "species": [{"element": "S", "occu": 1.0}], "xyz": [1.59160533493776, 0.91891222442018, 8.635556082454373]}, {"abc": [0.666666, 0.666667, 0.22196767], "label": "S", "properties": {}, "species": [{"element": "S", "occu": 1.0}], "xyz": [3.18320589506224, 1.8378272055798202, 5.253700230384128]}, {"abc": [0.333334, 0.333333, 0.49659339], "label": "S", "properties": {}, "species": [{"element": "S", "occu": 1.0}], "xyz": [1.59160533493776, 0.91891222442018, 11.75375137942492]}], "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"}}}
{"cif": "# generated using pymatgen\ndata_WS2\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   3.18351702\n_cell_length_b   3.18351584\n_cell_length_c   16.95057789\n_cell_angle_alpha   90.00000000\n_cell_angle_beta   90.00000000\n_cell_angle_gamma   60.00000928\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   WS2\n_chemical_formula_sum   'W1 S2'\n_cell_volume   148.77479892\n_cell_formula_units_Z   1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n  1  'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n  W  W0  1  0.33333400  0.33333300  0.20762300  1.0\n  S  S1  1  0.66666600  0.66666700  0.11562249  1.0\n  S  S2  1  0.66666600  0.66666700  0.29962351  1.0\n", "composition": {"S": 2.0, "W": 1.0}, "description": "", "elements": ["S", "W"], "formula": "WS2", "identifiers": {"materials_project_id": "mp-1023937"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 1.8091, "density": 2.7676990721740524, "energy_above_hull": 0.014157896666667114, "formation_energy_per_atom": -0.8694221118750013, "is_stable": false, "ordering": "Unknown", "theoretical": true, "total_magnetization": 0.0, "volume": 148.77479891505982}, "record_id": "mp-1023937", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 3.18351702, "alpha": 90.0, "b": 3.1835158358220954, "beta": 90.0, "c": 16.95057789, "gamma": 60.000009280594, "matrix": [[3.18351702, -1e-08, 0.0], [1.59175748, 2.75700584, 0.0], [0.0, 0.0, 16.95057789]], "pbc": [true, true, true], "volume": 148.77479891505982}, "properties": {}, "sites": [{"abc": [0.333334, 0.333333, 0.207623], "label": "W", "properties": {}, "species": [{"element": "W", "occu": 1.0}], "xyz": [1.5917597584255203, 0.91900102433138, 3.5193298332554703]}, {"abc": [0.666666, 0.666667, 0.11562249], "label": "S", "properties": {}, "species": [{"element": "S", "occu": 1.0}], "xyz": [3.18351474157448, 1.8380048056686202, 1.959868022580746]}, {"abc": [0.666666, 0.666667, 0.29962351], "label": "S", "properties": {}, "species": [{"element": "S", "occu": 1.0}], "xyz": [3.18351474157448, 1.8380048056686202, 5.078791643930194]}], "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_WS2\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   3.18295421\n_cell_length_b   3.18295413\n_cell_length_c   28.53221786\n_cell_angle_alpha   89.99989566\n_cell_angle_beta   89.99987795\n_cell_angle_gamma   60.00000214\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   WS2\n_chemical_formula_sum   'W3 S6'\n_cell_volume   250.33809519\n_cell_formula_units_Z   3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n  1  'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n  W  W0  1  0.66666626  0.66666501  0.34071357  1.0\n  W  W1  1  0.33333454  0.33333390  0.11446622  1.0\n  W  W2  1  0.33333167  0.33333536  0.56563832  1.0\n  S  S3  1  0.66666898  0.66666783  0.05981427  1.0\n  S  S4  1  0.66666551  0.66666964  0.51096958  1.0\n  S  S5  1  0.33333375  0.33333186  0.28604779  1.0\n  S  S6  1  0.66666733  0.66666690  0.16915172  1.0\n  S  S7  1  0.66666386  0.66666860  0.62028975  1.0\n  S  S8  1  0.33333209  0.33333091  0.39537479  1.0\n", "composition": {"S": 6.0, "W": 3.0}, "description": "", "elements": ["S", "W"], "formula": "WS2", "identifiers": {"materials_project_id": "mp-1025571"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 1.6345, "density": 4.934493161407125, "energy_above_hull": 0.005167376666669554, "formation_energy_per_atom": -0.8784126318749972, "is_stable": false, "ordering": "Unknown", "theoretical": true, "total_magnetization": 0.0, "volume": 250.33809519112185}, "record_id": "mp-1025571", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 3.1829542100018338, "alpha": 89.99989566265732, "b": 3.182954129823277, "beta": 89.9998779522611, "c": 28.532217860019628, "gamma": 60.00000214183292, "matrix": [[3.18295421, 2.1e-07, 3.41e-06], [1.59147678, 2.7565193, 2.72e-06], [3.021e-05, 1.44e-05, 28.53221786]], "pbc": [true, true, true], "volume": 250.33809519112185}, "properties": {}, "sites": [{"abc": [0.66666626, 0.66666501, 0.34071357], "label": "W", "properties": {}, "species": [{"element": "W", "occu": 1.0}], "xyz": [3.182960355342372, 1.8376800129750155, 9.721317893759133]}, {"abc": [0.33333454, 0.3333339, 0.11446622], "label": "W", "properties": {}, "species": [{"element": "W", "occu": 1.0}], "xyz": [1.5914851972927617, 0.9188430470080914, 3.2659771699896787]}, {"abc": [0.33333167, 0.33333536, 0.56563832], "label": "W", "properties": {}, "species": [{"element": "W", "occu": 1.0}], "xyz": [1.591492015679419, 0.9188535684039068, 16.13891781953757]}, {"abc": [0.66666898, 0.66666783, 0.05981427], "label": "S", "properties": {}, "species": [{"element": "S", "occu": 1.0}], "xyz": [3.18296501497449, 1.8376837414100928, 1.7066378694545816]}, {"abc": [0.66666551, 0.66666964, 0.51096958], "label": "S", "properties": {}, "species": [{"element": "S", "occu": 1.0}], "xyz": [3.182970480098268, 1.837695227345761, 14.579099463063509]}, {"abc": [0.33333375, 0.33333186, 0.28604779], "label": "S", "properties": {}, "species": [{"element": "S", "occu": 1.0}], "xyz": [1.5914846196255341, 0.9188398944831614, 8.161579905982277]}, {"abc": [0.66666733, 0.6666669, 0.16915172], "label": "S", "properties": {}, "species": [{"element": "S", "occu": 1.0}], "xyz": [3.182961586111002, 1.8376827523060772, 4.826277813103283]}, {"abc": [0.66666386, 0.6666686, 0.62028975], "label": "S", "properties": {}, "species": [{"element": "S", "occu": 1.0}], "xyz": [3.1829668756503064, 1.8376939347757901, 17.698246369987288]}, {"abc": [0.33333209, 0.33333091, 0.39537479], "label": "S", "properties": {}, "species": [{"element": "S", "occu": 1.0}], "xyz": [1.5914811267872746, 0.9188388500982778, 11.28092168795425]}], "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_WS2\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   3.18312337\n_cell_length_b   3.18312368\n_cell_length_c   35.18055821\n_cell_angle_alpha   89.99974678\n_cell_angle_beta   89.99995702\n_cell_angle_gamma   59.99995647\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   WS2\n_chemical_formula_sum   'W4 S8'\n_cell_volume   308.70250363\n_cell_formula_units_Z   4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n  1  'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n  W  W0  1  0.66665136  0.66667332  0.27754450  1.0\n  W  W1  1  0.66666335  0.66667028  0.64646111  1.0\n  W  W2  1  0.33334123  0.33332741  0.09304085  1.0\n  W  W3  1  0.33334368  0.33333079  0.46217772  1.0\n  S  S4  1  0.66667911  0.66665643  0.04871147  1.0\n  S  S5  1  0.66667676  0.66666623  0.41783742  1.0\n  S  S6  1  0.33331462  0.33334370  0.23324004  1.0\n  S  S7  1  0.33332379  0.33334578  0.60211927  1.0\n  S  S8  1  0.66668365  0.66664993  0.13736545  1.0\n  S  S9  1  0.66667609  0.66666092  0.50651481  1.0\n  S  S10  1  0.33331392  0.33333890  0.32191490  1.0\n  S  S11  1  0.33333142  0.33333530  0.69076945  1.0\n", "composition": {"S": 8.0, "W": 4.0}, "description": "", "elements": ["S", "W"], "formula": "WS2", "identifiers": {"materials_project_id": "mp-1028441"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 1.6559000000000001, "density": 5.335413455650438, "energy_above_hull": 0.0037932516666643323, "formation_energy_per_atom": -0.8797867568750016, "is_stable": false, "ordering": "Unknown", "theoretical": true, "total_magnetization": 0.0, "volume": 308.7025036337277}, "record_id": "mp-1028441", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 3.183123370000342, "alpha": 89.99974677636015, "b": 3.1831236788201847, "beta": 89.99995701776663, "c": 35.180558210106874, "gamma": 59.99995646773854, "matrix": [[3.18312337, 1.24e-06, 8e-07], [1.59156286, 2.75666538, 6.62e-06], [1.755e-05, 8.492e-05, 35.18055821]], "pbc": [true, true, true], "volume": 308.7025036337277}, "properties": {}, "sites": [{"abc": [0.66665136, 0.66667332, 0.2775445], "label": "W", "properties": {}, "species": [{"element": "W", "occu": 1.0}], "xyz": [3.183090890429154, 1.8378196567402878, 9.764175384813813]}, {"abc": [0.66666335, 0.66667028, 0.64646111], "label": "W", "properties": {}, "species": [{"element": "W", "occu": 1.0}], "xyz": [3.183130692213771, 1.8378426048909213, 22.742867657544146]}, {"abc": [0.33334123, 0.33332741, 0.09304085], "label": "W", "properties": {}, "species": [{"element": "W", "occu": 1.0}], "xyz": [1.5915794182404552, 0.9188804457241728, 3.2732315126333167]}, {"abc": [0.33334368, 0.33333079, 0.46217772], "label": "W", "properties": {}, "species": [{"element": "W", "occu": 1.0}], "xyz": [1.5915990747272468, 0.9189211103591957, 16.259672655149856]}, {"abc": [0.66667911, 0.66665643, 0.04871147], "label": "S", "properties": {}, "species": [{"element": "S", "occu": 1.0}], "xyz": [3.1831483245862895, 1.8377536641955219, 1.7137016524385233]}, {"abc": [0.66667676, 0.66666623, 0.41783742], "label": "S", "properties": {}, "species": [{"element": "S", "occu": 1.0}], "xyz": [3.18316291972282, 1.8378120256890063, 14.69975862329807]}, {"abc": [0.33331462, 0.3333437, 0.23324004], "label": "S", "properties": {}, "species": [{"element": "S", "occu": 1.0}], "xyz": [1.5915231023823535, 0.9189372574854315, 8.205517277509719]}, {"abc": [0.33332379, 0.33334578, 0.60211927], "label": "S", "properties": {}, "species": [{"element": "S", "occu": 1.0}], "xyz": [1.5915620759048916, 0.9189743165850043, 21.1828945010058]}, {"abc": [0.66668365, 0.66664993, 0.13736545], "label": "S", "properties": {}, "species": [{"element": "S", "occu": 1.0}], "xyz": [3.1831539866851477, 1.8377432743721633, 4.832598156337301]}, {"abc": [0.66667609, 0.66666092, 0.50651481], "label": "S", "properties": {}, "species": [{"element": "S", "occu": 1.0}], "xyz": [3.1831538921195706, 1.8378049182789662, 17.819478704068253]}, {"abc": [0.33331392, 0.3333389, 0.3219149], "label": "S", "properties": {}, "species": [{"element": "S", "occu": 1.0}], "xyz": [1.5915147909380596, 0.9189315557598507, 11.325148351470983]}, {"abc": [0.33333142, 0.3333353, 0.69076945], "label": "S", "properties": {}, "species": [{"element": "S", "occu": 1.0}], "xyz": [1.5915712393680908, 0.9189529549145687, 24.301657318759506]}], "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"}}}
{"cif": "# generated using pymatgen\ndata_WS2\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   6.26827601\n_cell_length_b   6.26827601\n_cell_length_c   6.26827601\n_cell_angle_alpha   129.06264598\n_cell_angle_beta   129.06264598\n_cell_angle_gamma   74.90979462\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   WS2\n_chemical_formula_sum   'W2 S4'\n_cell_volume   144.61240701\n_cell_formula_units_Z   2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n  1  'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n  W  W0  1  0.75000000  0.25000000  0.50000000  1.0\n  W  W1  1  0.00000000  0.00000000  0.00000000  1.0\n  S  S2  1  0.87500000  0.87539500  0.50039500  1.0\n  S  S3  1  0.12460500  0.62500000  0.99960500  1.0\n  S  S4  1  0.37500000  0.37460500  0.49960500  1.0\n  S  S5  1  0.62539500  0.12500000  0.00039500  1.0\n", "composition": {"S": 4.0, "W": 2.0}, "description": "", "elements": ["S", "W"], "formula": "WS2", "identifiers": {"materials_project_id": "mp-1042100"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 5.694724006508333, "energy_above_hull": 0.7529431833333362, "formation_energy_per_atom": -0.13063682520833217, "is_stable": false, "ordering": "NM", "theoretical": true, "total_magnetization": 8.05e-05, "volume": 144.61240701024295}, "record_id": "mp-1042100", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 6.26827601350818, "alpha": 129.06264597582208, "b": 6.26827601350818, "beta": 129.06264597582208, "c": 6.26827601350818, "gamma": 74.90979462046514, "matrix": [[-2.695469, 2.695469, 4.97596], [2.695469, -2.695469, 4.97596], [2.695469, 2.695469, -4.97596]], "pbc": [true, true, true], "volume": 144.61240701024295}, "properties": {}, "sites": [{"abc": [0.75, 0.25, 0.5], "label": "W", "properties": {"magmom": -0.0}, "species": [{"element": "W", "occu": 1.0}], "xyz": [-2.220446049250313e-16, 2.695469, 2.48798]}, {"abc": [0.0, 0.0, 0.0], "label": "W", "properties": {"magmom": -0.0}, "species": [{"element": "W", "occu": 1.0}], "xyz": [0.0, 0.0, 0.0]}, {"abc": [0.875, 0.875395, 0.500395], "label": "S", "properties": {"magmom": 0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [1.3498639205100003, 1.3477345, 6.219949999999999]}, {"abc": [0.124605, 0.625, 0.999605], "label": "S", "properties": {"magmom": 0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [4.0432035, 1.34560507949, -1.2439899999999997]}, {"abc": [0.375, 0.374605, 0.499605], "label": "S", "properties": {"magmom": 0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [1.34560507949, 1.3477345000000003, 1.2439899999999997]}, {"abc": [0.625395, 0.125, 0.000395], "label": "S", "properties": {"magmom": 0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [-1.3477345, 1.3498639205100003, 3.73197]}], "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"}}}