raw/materials_project/materials_project-part-159.jsonl

{"cif": "# generated using pymatgen\ndata_Co2S3\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   14.68765360\n_cell_length_b   14.68765360\n_cell_length_c   14.68765360\n_cell_angle_alpha   154.11969332\n_cell_angle_beta   154.11969332\n_cell_angle_gamma   36.92565603\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   Co2S3\n_chemical_formula_sum   'Co16 S24'\n_cell_volume   602.84395953\n_cell_formula_units_Z   8\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n  1  'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n  Co  Co0  1  0.66778400  0.66778400  0.00000000  1.0\n  Co  Co1  1  0.33221600  0.33221600  0.00000000  1.0\n  Co  Co2  1  0.04026600  0.79248600  0.24778000  1.0\n  Co  Co3  1  0.41778400  0.91778400  0.50000000  1.0\n  Co  Co4  1  0.54248600  0.29026600  0.74778000  1.0\n  Co  Co5  1  0.70973400  0.45751400  0.25222000  1.0\n  Co  Co6  1  0.08221600  0.58221600  0.50000000  1.0\n  Co  Co7  1  0.20751400  0.95973400  0.75222000  1.0\n  Co  Co8  1  0.54248600  0.79470500  0.25222000  1.0\n  Co  Co9  1  0.87500000  0.12500000  0.75000000  1.0\n  Co  Co10  1  0.37500000  0.12500000  0.25000000  1.0\n  Co  Co11  1  0.87500000  0.62500000  0.75000000  1.0\n  Co  Co12  1  0.20751400  0.45529500  0.24778000  1.0\n  Co  Co13  1  0.54470500  0.79248600  0.75222000  1.0\n  Co  Co14  1  0.87500000  0.12500000  0.25000000  1.0\n  Co  Co15  1  0.20529500  0.45751400  0.74778000  1.0\n  S  S16  1  0.10819100  0.87310700  0.23508400  1.0\n  S  S17  1  0.46151000  0.22105700  0.75954700  1.0\n  S  S18  1  0.77894300  0.53849000  0.24045300  1.0\n  S  S19  1  0.11197700  0.37689300  0.73508400  1.0\n  S  S20  1  0.46151000  0.70196300  0.24045300  1.0\n  S  S21  1  0.62310700  0.88802300  0.26491600  1.0\n  S  S22  1  0.12689300  0.89180900  0.76491600  1.0\n  S  S23  1  0.43355000  0.20541000  0.22814100  1.0\n  S  S24  1  0.77273100  0.04459000  0.72814100  1.0\n  S  S25  1  0.97726900  0.20541000  0.77185900  1.0\n  S  S26  1  0.12689300  0.36197700  0.23508400  1.0\n  S  S27  1  0.62310700  0.35819100  0.73508400  1.0\n  S  S28  1  0.28849000  0.54803700  0.25954700  1.0\n  S  S29  1  0.79459000  0.56645000  0.77185900  1.0\n  S  S30  1  0.97105700  0.71151000  0.25954700  1.0\n  S  S31  1  0.45196300  0.71151000  0.74045300  1.0\n  S  S32  1  0.63802300  0.87310700  0.76491600  1.0\n  S  S33  1  0.79459000  0.02273100  0.22814100  1.0\n  S  S34  1  0.28849000  0.02894300  0.74045300  1.0\n  S  S35  1  0.95541000  0.22726900  0.27185900  1.0\n  S  S36  1  0.64180900  0.37689300  0.26491600  1.0\n  S  S37  1  0.29803700  0.53849000  0.75954700  1.0\n  S  S38  1  0.95541000  0.68355000  0.72814100  1.0\n  S  S39  1  0.31645000  0.04459000  0.27185900  1.0\n", "composition": {"Co": 16.0, "S": 24.0}, "description": "", "elements": ["Co", "S"], "formula": "Co2S3", "identifiers": {"materials_project_id": "mp-684732"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 4.717072079722501, "energy_above_hull": 0.02558078499999894, "formation_energy_per_atom": -0.46939558168750184, "is_stable": false, "ordering": "FM", "theoretical": true, "total_magnetization": 1.7624425, "volume": 602.8439595321713}, "record_id": "mp-684732", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 14.687653599622985, "alpha": 154.11969332223117, "b": 14.687653599622985, "beta": 154.11969332223117, "c": 14.687653599622985, "gamma": 36.92565603238044, "matrix": [[-3.289053, 3.289053, 13.93167], [3.289053, -3.289053, 13.93167], [3.289053, 3.289053, -13.93167]], "pbc": [true, true, true], "volume": 602.8439595321713}, "properties": {}, "sites": [{"abc": [0.667784, 0.667784, 0.0], "label": "Co", "properties": {"magmom": 0.255}, "species": [{"element": "Co", "occu": 1.0}], "xyz": [0.0, 0.0, 18.606692638560002]}, {"abc": [0.332216, 0.332216, 0.0], "label": "Co", "properties": {"magmom": 0.255}, "species": [{"element": "Co", "occu": 1.0}], "xyz": [0.0, 0.0, 9.25664736144]}, {"abc": [0.040266, 0.792486, 0.24778], "label": "Co", "properties": {"magmom": 0.044}, "species": [{"element": "Co", "occu": 1.0}], "xyz": [3.289053, -1.6591298953200002, 8.149636863240001]}, {"abc": [0.417784, 0.917784, 0.5], "label": "Co", "properties": {"magmom": 0.258}, "species": [{"element": "Co", "occu": 1.0}], "xyz": [3.289053, 0.0, 11.640857638559998]}, {"abc": [0.542486, 0.290266, 0.74778], "label": "Co", "properties": {"magmom": 0.045}, "species": [{"element": "Co", "occu": 1.0}], "xyz": [1.6299231046799996, 3.289053, 1.1838018632400011]}, {"abc": [0.709734, 0.457514, 0.25222], "label": "Co", "properties": {"magmom": 0.045}, "species": [{"element": "Co", "occu": 1.0}], "xyz": [0.0, 1.65912989532, 12.747868136760001]}, {"abc": [0.082216, 0.582216, 0.5], "label": "Co", "properties": {"magmom": 0.258}, "species": [{"element": "Co", "occu": 1.0}], "xyz": [3.289053, 0.0, 2.2908123614400004]}, {"abc": [0.207514, 0.959734, 0.75222], "label": "Co", "properties": {"magmom": 0.045}, "species": [{"element": "Co", "occu": 1.0}], "xyz": [4.94818289532, 0.0, 5.782033136759999]}, {"abc": [0.542486, 0.794705, 0.25222], "label": "Co", "properties": {"magmom": 0.045}, "species": [{"element": "Co", "occu": 1.0}], "xyz": [1.6591266062669998, 3.2890530001772333e-06, 15.115457931570003]}, {"abc": [0.875, 0.125, 0.75], "label": "Co", "properties": {"magmom": 0.033}, "species": [{"element": "Co", "occu": 1.0}], "xyz": [0.0, 4.9335795000000005, 3.4829174999999992]}, {"abc": [0.375, 0.125, 0.25], "label": "Co", "properties": {"magmom": 0.034}, "species": [{"element": "Co", "occu": 1.0}], "xyz": [-1.1102230246251565e-16, 1.6445265, 3.4829175]}, {"abc": [0.875, 0.625, 0.75], "label": "Co", "properties": {"magmom": 0.034}, "species": [{"element": "Co", "occu": 1.0}], "xyz": [1.6445265, 3.2890530000000004, 10.448752500000001]}, {"abc": [0.207514, 0.455295, 0.24778], "label": "Co", "properties": {"magmom": 0.045}, "species": [{"element": "Co", "occu": 1.0}], "xyz": [1.629926393733, -3.2890529999551887e-06, 5.782047068430001]}, {"abc": [0.544705, 0.792486, 0.75222], "label": "Co", "properties": {"magmom": 0.044}, "species": [{"element": "Co", "occu": 1.0}], "xyz": [3.2890562890530006, 1.659126606267, 8.14962293157]}, {"abc": [0.875, 0.125, 0.25], "label": "Co", "properties": {"magmom": 0.034}, "species": [{"element": "Co", "occu": 1.0}], "xyz": [-1.6445265000000002, 3.289053, 10.448752500000001]}, {"abc": [0.205295, 0.457514, 0.74778], "label": "Co", "properties": {"magmom": 0.045}, "species": [{"element": "Co", "occu": 1.0}], "xyz": [3.2890497109469994, 1.629926393733, -1.1837879315700004]}, {"abc": [0.108191, 0.873107, 0.235084], "label": "S", "properties": {"magmom": 0.004}, "species": [{"element": "S", "occu": 1.0}], "xyz": [3.2890529999999996, -1.742645529096, 10.39600719738]}, {"abc": [0.46151, 0.221057, 0.759547], "label": "S", "properties": {"magmom": 0.005}, "species": [{"element": "S", "occu": 1.0}], "xyz": [1.707327677982, 3.289053, -1.0724599565999995]}, {"abc": [0.778943, 0.53849, 0.240453], "label": "S", "properties": {"magmom": 0.005}, "species": [{"element": "S", "occu": 1.0}], "xyz": [-1.1102230246251565e-16, 1.5817253220180003, 15.0041299566]}, {"abc": [0.111977, 0.376893, 0.735084], "label": "S", "properties": {"magmom": 0.004}, "species": [{"element": "S", "occu": 1.0}], "xyz": [3.289053, 1.5464074709039999, -3.430172197380001]}, {"abc": [0.46151, 0.701963, 0.240453], "label": "S", "properties": {"magmom": 0.005}, "species": [{"element": "S", "occu": 1.0}], "xyz": [1.5817253220180003, -1.1102230246251565e-16, 12.859210043400001]}, {"abc": [0.623107, 0.888023, 0.264916], "label": "S", "properties": {"magmom": 0.004}, "species": [{"element": "S", "occu": 1.0}], "xyz": [1.7426455290960001, -2.220446049250313e-16, 17.36184219738]}, {"abc": [0.126893, 0.891809, 0.764916], "label": "S", "properties": {"magmom": 0.004}, "species": [{"element": "S", "occu": 1.0}], "xyz": [5.0316985290959995, 4.440892098500626e-16, 3.535662802619999]}, {"abc": [0.43355, 0.20541, 0.228141], "label": "S", "properties": {"magmom": 0.002}, "species": [{"element": "S", "occu": 1.0}], "xyz": [3.2890530001772333e-06, 1.5007323918929998, 5.72339473773]}, {"abc": [0.772731, 0.04459, 0.728141], "label": "S", "properties": {"magmom": 0.002}, "species": [{"element": "S", "occu": 1.0}], "xyz": [4.440892098500626e-16, 4.789788680946, 1.242426330599999]}, {"abc": [0.977269, 0.20541, 0.771859], "label": "S", "properties": {"magmom": 0.002}, "species": [{"element": "S", "occu": 1.0}], "xyz": [-4.440892098500626e-16, 5.077370319053999, 5.723408669400001]}, {"abc": [0.126893, 0.361977, 0.235084], "label": "S", "properties": {"magmom": 0.004}, "species": [{"element": "S", "occu": 1.0}], "xyz": [1.5464074709039999, 0.0, 3.5356628026199997]}, {"abc": [0.623107, 0.358191, 0.735084], "label": "S", "properties": {"magmom": 0.004}, "species": [{"element": "S", "occu": 1.0}], "xyz": [1.546407470904, 3.2890529999999996, 3.4301721973799992]}, {"abc": [0.28849, 0.548037, 0.259547], "label": "S", "properties": {"magmom": 0.005}, "species": [{"element": "S", "occu": 1.0}], "xyz": [1.707327677982, 2.220446049250313e-16, 8.038294956600001]}, {"abc": [0.79459, 0.56645, 0.771859], "label": "S", "properties": {"magmom": 0.002}, "species": [{"element": "S", "occu": 1.0}], "xyz": [1.7883206081069998, 3.2890497109469994, 8.20827526227]}, {"abc": [0.971057, 0.71151, 0.259547], "label": "S", "properties": {"magmom": 0.005}, "species": [{"element": "S", "occu": 1.0}], "xyz": [-2.220446049250313e-16, 1.7073276779820004, 19.825045043399996]}, {"abc": [0.451963, 0.71151, 0.740453], "label": "S", "properties": {"magmom": 0.005}, "species": [{"element": "S", "occu": 1.0}], "xyz": [3.289053, 1.5817253220180005, 5.893375043400001]}, {"abc": [0.638023, 0.873107, 0.764916], "label": "S", "properties": {"magmom": 0.004}, "species": [{"element": "S", "occu": 1.0}], "xyz": [3.289053, 1.7426455290960003, 10.39600719738]}, {"abc": [0.79459, 0.022731, 0.228141], "label": "S", "properties": {"magmom": 0.002}, "species": [{"element": "S", "occu": 1.0}], "xyz": [-1.7883173190540003, 3.289053, 8.2082613306]}, {"abc": [0.28849, 0.028943, 0.740453], "label": "S", "properties": {"magmom": 0.005}, "species": [{"element": "S", "occu": 1.0}], "xyz": [1.581725322018, 3.289053, -5.8933750434]}, {"abc": [0.95541, 0.227269, 0.271859], "label": "S", "properties": {"magmom": 0.002}, "species": [{"element": "S", "occu": 1.0}], "xyz": [-1.5007356809459997, 3.289053, 12.6892436694]}, {"abc": [0.641809, 0.376893, 0.264916], "label": "S", "properties": {"magmom": 0.004}, "species": [{"element": "S", "occu": 1.0}], "xyz": [-2.220446049250313e-16, 1.7426455290960001, 10.501497802620001]}, {"abc": [0.298037, 0.53849, 0.759547], "label": "S", "properties": {"magmom": 0.005}, "species": [{"element": "S", "occu": 1.0}], "xyz": [3.289053, 1.7073276779819997, 1.0724599566000013]}, {"abc": [0.95541, 0.68355, 0.728141], "label": "S", "properties": {"magmom": 0.002}, "species": [{"element": "S", "occu": 1.0}], "xyz": [1.5007323918930005, 3.289056289053, 12.68922973773]}, {"abc": [0.31645, 0.04459, 0.271859], "label": "S", "properties": {"magmom": 0.002}, "species": [{"element": "S", "occu": 1.0}], "xyz": [-3.289053000066211e-06, 1.788320608107, 1.2424402622700002]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Tetragonal", "hall": "I 4bw 2bw -1bw", "number": 141, "point_group": "4/mmm", "symbol": "I4_1/amd", "symprec": 0.1, "version": "2.7.0"}}}
{"cif": "# generated using pymatgen\ndata_Co2S3\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   5.98334754\n_cell_length_b   5.98334754\n_cell_length_c   5.98334867\n_cell_angle_alpha   56.52860088\n_cell_angle_beta   56.52860088\n_cell_angle_gamma   56.52860792\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   Co2S3\n_chemical_formula_sum   'Co4 S6'\n_cell_volume   139.31540508\n_cell_formula_units_Z   2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n  1  'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n  Co  Co0  1  0.84939174  0.84939174  0.84939174  1.0\n  Co  Co1  1  0.65060826  0.65060826  0.65060826  1.0\n  Co  Co2  1  0.34939174  0.34939174  0.34939174  1.0\n  Co  Co3  1  0.15060826  0.15060826  0.15060826  1.0\n  S  S4  1  0.55288166  0.94711834  0.25000000  1.0\n  S  S5  1  0.94711834  0.25000000  0.55288166  1.0\n  S  S6  1  0.25000000  0.55288166  0.94711834  1.0\n  S  S7  1  0.75000000  0.44711834  0.05288166  1.0\n  S  S8  1  0.05288166  0.75000000  0.44711834  1.0\n  S  S9  1  0.44711834  0.05288166  0.75000000  1.0\n", "composition": {"Co": 4.0, "S": 6.0}, "description": "", "elements": ["Co", "S"], "formula": "Co2S3", "identifiers": {"materials_project_id": "mp-1183728"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 5.10291451317952, "energy_above_hull": 0.01493341500000156, "formation_energy_per_atom": -0.4800429516874999, "is_stable": false, "ordering": "Unknown", "theoretical": true, "total_magnetization": 9.83e-05, "volume": 139.3154050785157}, "record_id": "mp-1183728", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 5.98334754330915, "alpha": 56.52860087938772, "b": 5.98334754330915, "beta": 56.52860087938772, "c": 5.983348665098205, "gamma": 56.528607919583145, "matrix": [[5.26996712, -2.83335181, 0.00344948], [5.26996712, 2.83335181, 0.00344948], [3.74358875, -0.0, 4.66754802]], "pbc": [true, true, true], "volume": 139.31540507851574}, "properties": {}, "sites": [{"abc": [0.84939174, 0.84939174, 0.84939174], "label": "Co", "properties": {}, "species": [{"element": "Co", "occu": 1.0}], "xyz": [12.132306445806101, 0.0, 3.9704366538799447]}, {"abc": [0.65060826, 0.65060826, 0.65060826], "label": "Co", "properties": {}, "species": [{"element": "Co", "occu": 1.0}], "xyz": [9.292978039193898, 0.0, 3.041233816120055]}, {"abc": [0.34939174, 0.34939174, 0.34939174], "label": "Co", "properties": {}, "species": [{"element": "Co", "occu": 1.0}], "xyz": [4.990544950806102, 0.0, 1.6332131638799452]}, {"abc": [0.15060826, 0.15060826, 0.15060826], "label": "Co", "properties": {}, "species": [{"element": "Co", "occu": 1.0}], "xyz": [2.151216544193897, 0.0, 0.7040103261200548]}, {"abc": [0.55288166, 0.94711834, 0.25], "label": "S", "properties": {}, "species": [{"element": "S", "occu": 1.0}], "xyz": [8.840847867499999, 1.1170112108463905, 1.172061225]}, {"abc": [0.94711834, 0.25, 0.55288166], "label": "S", "properties": {}, "species": [{"element": "S", "occu": 1.0}], "xyz": [8.378535853006305, -1.9751815104231953, 2.5847311331987766]}, {"abc": [0.25, 0.55288166, 0.94711834], "label": "S", "properties": {}, "species": [{"element": "S", "occu": 1.0}], "xyz": [7.776781511993693, 0.8581702995768048, 4.423489856801223]}, {"abc": [0.75, 0.44711834, 0.05288166], "label": "S", "properties": {}, "species": [{"element": "S", "occu": 1.0}], "xyz": [6.506741478006305, -0.8581702995768046, 0.2509571231987764]}, {"abc": [0.05288166, 0.75, 0.44711834], "label": "S", "properties": {}, "species": [{"element": "S", "occu": 1.0}], "xyz": [5.904987136993694, 1.9751815104231953, 2.089715846801224]}, {"abc": [0.44711834, 0.05288166, 0.75], "label": "S", "properties": {}, "species": [{"element": "S", "occu": 1.0}], "xyz": [5.442675122499999, -1.1170112108463908, 3.5023857549999997]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Trigonal", "hall": "-R 3 2\"c", "number": 167, "point_group": "-3m", "symbol": "R-3c", "symprec": 0.1, "version": "2.7.0"}}}
{"cif": "# generated using pymatgen\ndata_Co3S\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   5.15444448\n_cell_length_b   5.15444448\n_cell_length_c   3.92303200\n_cell_angle_alpha   90.00000000\n_cell_angle_beta   90.00000000\n_cell_angle_gamma   120.00000615\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   Co3S\n_chemical_formula_sum   'Co6 S2'\n_cell_volume   90.26433511\n_cell_formula_units_Z   2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n  1  'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n  Co  Co0  1  0.16785600  0.33571200  0.25000000  1.0\n  Co  Co1  1  0.66428800  0.83214400  0.25000000  1.0\n  Co  Co2  1  0.16785600  0.83214400  0.25000000  1.0\n  Co  Co3  1  0.83214400  0.66428800  0.75000000  1.0\n  Co  Co4  1  0.33571200  0.16785600  0.75000000  1.0\n  Co  Co5  1  0.83214400  0.16785600  0.75000000  1.0\n  S  S6  1  0.33333300  0.66666700  0.75000000  1.0\n  S  S7  1  0.66666700  0.33333300  0.25000000  1.0\n", "composition": {"Co": 6.0, "S": 2.0}, "description": "", "elements": ["Co", "S"], "formula": "Co3S", "identifiers": {"materials_project_id": "mp-1183733"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 7.684714080535338, "energy_above_hull": 0.4897327167187484, "formation_energy_per_atom": 0.2564519347656251, "is_stable": false, "ordering": "FM", "theoretical": true, "total_magnetization": 9.8793764, "volume": 90.26433511293399}, "record_id": "mp-1183733", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 5.154444479445287, "alpha": 90.0, "b": 5.154444479445287, "beta": 90.0, "c": 3.923032, "gamma": 120.00000615388225, "matrix": [[2.577222, -4.46388, 0.0], [2.577222, 4.46388, 0.0], [0.0, 0.0, 3.923032]], "pbc": [true, true, true], "volume": 90.26433511293399}, "properties": {}, "sites": [{"abc": [0.167856, 0.335712, 0.25], "label": "Co", "properties": {"magmom": 1.603}, "species": [{"element": "Co", "occu": 1.0}], "xyz": [1.297806528096, 0.74928904128, 0.980758]}, {"abc": [0.664288, 0.832144, 0.25], "label": "Co", "properties": {"magmom": 1.601}, "species": [{"element": "Co", "occu": 1.0}], "xyz": [3.856637471904, 0.74928904128, 0.980758]}, {"abc": [0.167856, 0.832144, 0.25], "label": "Co", "properties": {"magmom": 1.603}, "species": [{"element": "Co", "occu": 1.0}], "xyz": [2.577222, 2.9653019174399997, 0.980758]}, {"abc": [0.832144, 0.664288, 0.75], "label": "Co", "properties": {"magmom": 1.608}, "species": [{"element": "Co", "occu": 1.0}], "xyz": [3.856637471904, -0.74928904128, 2.9422740000000003]}, {"abc": [0.335712, 0.167856, 0.75], "label": "Co", "properties": {"magmom": 1.593}, "species": [{"element": "Co", "occu": 1.0}], "xyz": [1.297806528096, -0.74928904128, 2.9422740000000003]}, {"abc": [0.832144, 0.167856, 0.75], "label": "Co", "properties": {"magmom": 1.61}, "species": [{"element": "Co", "occu": 1.0}], "xyz": [2.577222, -2.9653019174399997, 2.9422740000000003]}, {"abc": [0.333333, 0.666667, 0.75], "label": "S", "properties": {"magmom": 0.153}, "species": [{"element": "S", "occu": 1.0}], "xyz": [2.577222, 1.4879629759200002, 2.9422740000000003]}, {"abc": [0.666667, 0.333333, 0.25], "label": "S", "properties": {"magmom": 0.153}, "species": [{"element": "S", "occu": 1.0}], "xyz": [2.577222, -1.4879629759200002, 0.980758]}], "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_Co3S4\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   6.69843904\n_cell_length_b   6.69843359\n_cell_length_c   6.69840662\n_cell_angle_alpha   60.00019905\n_cell_angle_beta   60.00017344\n_cell_angle_gamma   60.00013347\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   Co3S4\n_chemical_formula_sum   'Co6 S8'\n_cell_volume   212.52255835\n_cell_formula_units_Z   2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n  1  'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n  Co  Co0  1  0.50000853  0.99997764  0.50000645  1.0\n  Co  Co1  1  0.99997794  0.50001231  0.50000484  1.0\n  Co  Co2  1  0.49999830  0.49999755  0.00001298  1.0\n  Co  Co3  1  0.49999852  0.49999707  0.49999132  1.0\n  Co  Co4  1  0.12501647  0.12502065  0.12497964  1.0\n  Co  Co5  1  0.87502521  0.87501970  0.87497859  1.0\n  S  S6  1  0.73764457  0.73765702  0.73766479  1.0\n  S  S7  1  0.26233628  0.26232650  0.71298194  1.0\n  S  S8  1  0.26232220  0.71299776  0.26234036  1.0\n  S  S9  1  0.71299319  0.26231310  0.26234653  1.0\n  S  S10  1  0.73763627  0.28705626  0.73765354  1.0\n  S  S11  1  0.28705965  0.73763989  0.73765019  1.0\n  S  S12  1  0.26233606  0.26232689  0.26235393  1.0\n  S  S13  1  0.73764481  0.73765666  0.28703390  1.0\n", "composition": {"Co": 6.0, "S": 8.0}, "description": "", "elements": ["Co", "S"], "formula": "Co3S4", "identifiers": {"materials_project_id": "mp-943"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 4.767149079778596, "energy_above_hull": 0.0, "formation_energy_per_atom": -0.5121890544642866, "is_stable": true, "ordering": "Unknown", "theoretical": false, "total_magnetization": 5.9407159, "volume": 212.52255835244327}, "record_id": "mp-943", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 6.698439037122632, "alpha": 60.000199052303586, "b": 6.698433588258683, "beta": 60.00017344091834, "c": 6.69840662000111, "gamma": 60.000133466132525, "matrix": [[5.80102833, 5.668e-05, 3.34920227], [1.93361858, 5.46927709, 3.34919988], [-3.6e-07, -3.84e-06, 6.69840662]], "pbc": [true, true, true], "volume": 212.52255835244327}, "properties": {}, "sites": [{"abc": [0.50000853, 0.99997764, 0.50000645], "label": "Co", "properties": {}, "species": [{"element": "Co", "occu": 1.0}], "xyz": [4.834138812057883, 5.46918121742298, 8.373001210308745]}, {"abc": [0.99997794, 0.50001231, 0.50000484], "label": "Co", "properties": {}, "species": [{"element": "Co", "occu": 1.0}], "xyz": [6.767733272158018, 2.7347606305320316, 8.373005285536488]}, {"abc": [0.4999983, 0.49999755, 1.298e-05], "label": "Co", "properties": {}, "species": [{"element": "Co", "occu": 1.0}], "xyz": [3.867308855881646, 2.7346534851249302, 3.3492741211343624]}, {"abc": [0.49999852, 0.49999707, 0.49999132], "label": "Co", "properties": {}, "species": [{"element": "Co", "occu": 1.0}], "xyz": [3.8673090239787573, 2.734648939967571, 6.69833147285553]}, {"abc": [0.12501647, 0.12502065, 0.12497964], "label": "Co", "properties": {}, "species": [{"element": "Co", "occu": 1.0}], "xyz": [0.9669662909176018, 0.6837791828336106, 1.6745890390301257]}, {"abc": [0.87502521, 0.8750197, 0.87497859], "label": "Co", "properties": {}, "species": [{"element": "Co", "occu": 1.0}], "xyz": [6.768000067467932, 4.7857714350197895, 11.722214673491129]}, {"abc": [0.73764457, 0.73765702, 0.73766479], "label": "S", "properties": {}, "species": [{"element": "S", "occu": 1.0}], "xyz": [5.705444102020775, 4.034489616825106, 9.882260383839242]}, {"abc": [0.26233628, 0.2623265, 0.71298194], "label": "S", "properties": {}, "species": [{"element": "S", "occu": 1.0}], "xyz": [2.0290593300196837, 1.434748447919586, 6.533044093636619]}, {"abc": [0.2623222, 0.71299776, 0.26234036], "label": "S", "properties": {}, "species": [{"element": "S", "occu": 1.0}], "xyz": [2.900404135579777, 3.8995961750246324, 5.023804524060846]}, {"abc": [0.71299319, 0.2623131, 0.26234653], "label": "S", "properties": {}, "species": [{"element": "S", "occu": 1.0}], "xyz": [4.64330708377972, 1.4347024332802134, 5.023801146770999]}, {"abc": [0.73763627, 0.28705626, 0.73765354], "label": "S", "properties": {}, "species": [{"element": "S", "occu": 1.0}], "xyz": [4.834105951791566, 1.5700292029932734, 8.373005217066018]}, {"abc": [0.28705965, 0.73763989, 0.73765019], "label": "S", "properties": {}, "species": [{"element": "S", "occu": 1.0}], "xyz": [3.0915550931489726, 4.034370389011352, 8.373005178416875]}, {"abc": [0.26233606, 0.26232689, 0.26235393], "label": "S", "properties": {}, "species": [{"element": "S", "occu": 1.0}], "xyz": [2.029058970130781, 1.4347523113367395, 3.5145550176586458]}, {"abc": [0.73764481, 0.73765666, 0.2870339], "label": "S", "properties": {}, "species": [{"element": "S", "occu": 1.0}], "xyz": [5.705444960392007, 4.034489378321575, 6.863751045183338]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Cubic", "hall": "F 4d 2 3 -1d", "number": 227, "point_group": "m-3m", "symbol": "Fd-3m", "symprec": 0.1, "version": "2.7.0"}}}
{"cif": "# generated using pymatgen\ndata_Co9S8\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   6.87083587\n_cell_length_b   6.87083399\n_cell_length_c   6.87083384\n_cell_angle_alpha   60.00000562\n_cell_angle_beta   60.00001469\n_cell_angle_gamma   59.99999216\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   Co9S8\n_chemical_formula_sum   'Co9 S8'\n_cell_volume   229.35780232\n_cell_formula_units_Z   1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n  1  'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n  Co  Co0  1  0.12641398  0.12641398  0.62075806  1.0\n  Co  Co1  1  0.12641398  0.12641398  0.12641398  1.0\n  Co  Co2  1  0.87358602  0.87358602  0.87358602  1.0\n  Co  Co3  1  0.87358602  0.87358602  0.37924194  1.0\n  Co  Co4  1  0.37924194  0.87358602  0.87358602  1.0\n  Co  Co5  1  0.50000000  0.50000000  0.50000000  1.0\n  Co  Co6  1  0.87358602  0.37924194  0.87358602  1.0\n  Co  Co7  1  0.12641398  0.62075806  0.12641398  1.0\n  Co  Co8  1  0.62075806  0.12641398  0.12641398  1.0\n  S  S9  1  0.73878565  0.26121435  0.26121435  1.0\n  S  S10  1  0.26121435  0.73878565  0.73878565  1.0\n  S  S11  1  0.26121435  0.73878565  0.26121435  1.0\n  S  S12  1  0.73878565  0.26121435  0.73878565  1.0\n  S  S13  1  0.26121435  0.26121435  0.73878565  1.0\n  S  S14  1  0.73878565  0.73878565  0.26121435  1.0\n  S  S15  1  0.75000000  0.75000000  0.75000000  1.0\n  S  S16  1  0.25000000  0.25000000  0.25000000  1.0\n", "composition": {"Co": 9.0, "S": 8.0}, "description": "", "elements": ["Co", "S"], "formula": "Co9S8", "identifiers": {"materials_project_id": "mp-1513"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 5.697252604871608, "energy_above_hull": 0.0, "formation_energy_per_atom": -0.4391167660294119, "is_stable": true, "ordering": "Unknown", "theoretical": false, "total_magnetization": 2e-07, "volume": 229.35780232493886}, "record_id": "mp-1513", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 6.87083587076881, "alpha": 60.00000561724184, "b": 6.870833986730589, "beta": 60.00001468796727, "c": 6.87083384, "gamma": 59.999992164659, "matrix": [[5.95031929, 1e-08, 3.43541641], [1.98344078, 5.61001216, 3.43541641], [-0.0, -0.0, 6.87083384]], "pbc": [true, true, true], "volume": 229.35780232493886}, "properties": {}, "sites": [{"abc": [0.12641398, 0.12641398, 0.62075806], "label": "Co", "properties": {}, "species": [{"element": "Co", "occu": 1.0}], "xyz": [1.0029381868137788, 0.7091839662581366, 5.133694807791574]}, {"abc": [0.12641398, 0.12641398, 0.12641398], "label": "Co", "properties": {}, "species": [{"element": "Co", "occu": 1.0}], "xyz": [1.0029381868137788, 0.7091839662581366, 1.737138774323907]}, {"abc": [0.87358602, 0.87358602, 0.87358602], "label": "Co", "properties": {}, "species": [{"element": "Co", "occu": 1.0}], "xyz": [6.930821883186222, 4.900828203741863, 12.004527885676094]}, {"abc": [0.87358602, 0.87358602, 0.37924194], "label": "Co", "properties": {}, "species": [{"element": "Co", "occu": 1.0}], "xyz": [6.930821883186222, 4.900828203741863, 8.607971852208426]}, {"abc": [0.37924194, 0.87358602, 0.87358602], "label": "Co", "properties": {}, "species": [{"element": "Co", "occu": 1.0}], "xyz": [3.989316768064918, 4.900828198798423, 10.30625012105774]}, {"abc": [0.5, 0.5, 0.5], "label": "Co", "properties": {}, "species": [{"element": "Co", "occu": 1.0}], "xyz": [3.966880035, 2.805006085, 6.87083333]}, {"abc": [0.87358602, 0.37924194, 0.87358602], "label": "Co", "properties": {}, "species": [{"element": "Co", "occu": 1.0}], "xyz": [5.950319675562639, 2.1275519037178503, 10.30625012105774]}, {"abc": [0.12641398, 0.62075806, 0.12641398], "label": "Co", "properties": {}, "species": [{"element": "Co", "occu": 1.0}], "xyz": [1.983440394437361, 3.4824602662821498, 3.43541653894226]}, {"abc": [0.62075806, 0.12641398, 0.12641398], "label": "Co", "properties": {}, "species": [{"element": "Co", "occu": 1.0}], "xyz": [3.944443301935082, 0.7091839712015774, 3.43541653894226]}, {"abc": [0.73878565, 0.26121435, 0.26121435], "label": "S", "properties": {}, "species": [{"element": "S", "occu": 1.0}], "xyz": [4.914113698481382, 1.4654156872543525, 5.2301768054736035]}, {"abc": [0.26121435, 0.73878565, 0.73878565], "label": "S", "properties": {}, "species": [{"element": "S", "occu": 1.0}], "xyz": [3.0196463715186184, 4.144596482745647, 8.511489854526396]}, {"abc": [0.26121435, 0.73878565, 0.26121435], "label": "S", "properties": {}, "species": [{"element": "S", "occu": 1.0}], "xyz": [3.0196463715186184, 4.144596482745647, 5.2301768054736035]}, {"abc": [0.73878565, 0.26121435, 0.73878565], "label": "S", "properties": {}, "species": [{"element": "S", "occu": 1.0}], "xyz": [4.914113698481382, 1.4654156872543525, 8.511489854526396]}, {"abc": [0.26121435, 0.26121435, 0.73878565], "label": "S", "properties": {}, "species": [{"element": "S", "occu": 1.0}], "xyz": [2.0724119797410046, 1.4654156824786393, 6.870833573561363]}, {"abc": [0.73878565, 0.73878565, 0.26121435], "label": "S", "properties": {}, "species": [{"element": "S", "occu": 1.0}], "xyz": [5.861348090258995, 4.14459648752136, 6.870833086438637]}, {"abc": [0.75, 0.75, 0.75], "label": "S", "properties": {}, "species": [{"element": "S", "occu": 1.0}], "xyz": [5.9503200525, 4.2075091275, 10.306249995000002]}, {"abc": [0.25, 0.25, 0.25], "label": "S", "properties": {}, "species": [{"element": "S", "occu": 1.0}], "xyz": [1.9834400175, 1.4025030425, 3.435416665]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Cubic", "hall": "-F 4 2 3", "number": 225, "point_group": "m-3m", "symbol": "Fm-3m", "symprec": 0.1, "version": "2.7.0"}}}
{"cif": "# generated using pymatgen\ndata_CoS\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   3.34662948\n_cell_length_b   3.34662948\n_cell_length_c   5.13877600\n_cell_angle_alpha   90.00000000\n_cell_angle_beta   90.00000000\n_cell_angle_gamma   119.99998978\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   CoS\n_chemical_formula_sum   'Co2 S2'\n_cell_volume   49.84316698\n_cell_formula_units_Z   2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n  1  'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n  Co  Co0  1  0.00000000  0.00000000  0.00000000  1.0\n  Co  Co1  1  0.00000000  0.00000000  0.50000000  1.0\n  S  S2  1  0.33333300  0.66666700  0.25000000  1.0\n  S  S3  1  0.66666700  0.33333300  0.75000000  1.0\n", "composition": {"Co": 2.0, "S": 2.0}, "description": "", "elements": ["Co", "S"], "formula": "CoS", "identifiers": {"materials_project_id": "mp-1274"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 6.063260710307816, "energy_above_hull": 0.18485616770833246, "formation_energy_per_atom": -0.275573349114584, "is_stable": false, "ordering": "NM", "theoretical": false, "total_magnetization": 4.95e-05, "volume": 49.84316697509426}, "record_id": "mp-1274", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 3.346629482924723, "alpha": 90.0, "b": 3.346629482924723, "beta": 90.0, "c": 5.138776, "gamma": 119.99998977794644, "matrix": [[1.673315, -2.898266, 0.0], [1.673315, 2.898266, 0.0], [0.0, 0.0, 5.138776]], "pbc": [true, true, true], "volume": 49.84316697509426}, "properties": {}, "sites": [{"abc": [0.0, 0.0, 0.0], "label": "Co", "properties": {"magmom": -0.0}, "species": [{"element": "Co", "occu": 1.0}], "xyz": [0.0, 0.0, 0.0]}, {"abc": [0.0, 0.0, 0.5], "label": "Co", "properties": {"magmom": -0.0}, "species": [{"element": "Co", "occu": 1.0}], "xyz": [0.0, 0.0, 2.569388]}, {"abc": [0.333333, 0.666667, 0.25], "label": "S", "properties": {"magmom": 0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [1.673315, 0.9660905988440001, 1.284694]}, {"abc": [0.666667, 0.333333, 0.75], "label": "S", "properties": {"magmom": 0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [1.673315, -0.9660905988440001, 3.854082]}], "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_CoS\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   3.62337525\n_cell_length_b   3.62337525\n_cell_length_c   5.01288594\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   CoS\n_chemical_formula_sum   'Co2 S2'\n_cell_volume   65.81341856\n_cell_formula_units_Z   2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n  1  'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n  Co  Co0  1  0.00000000  0.00000000  -0.00000000  1.0\n  Co  Co1  1  0.50000000  0.50000000  -0.00000000  1.0\n  S  S2  1  0.50000000  0.00000000  0.76509490  1.0\n  S  S3  1  0.00000000  0.50000000  0.23490510  1.0\n", "composition": {"Co": 2.0, "S": 2.0}, "description": "", "elements": ["Co", "S"], "formula": "CoS", "identifiers": {"materials_project_id": "mp-1147746"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 4.591952866173792, "energy_above_hull": 0.08453702791666728, "formation_energy_per_atom": -0.37589248890624916, "is_stable": false, "ordering": "Unknown", "theoretical": true, "total_magnetization": 1.1458359, "volume": 65.81341856176692}, "record_id": "mp-1147746", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 3.62337525, "alpha": 90.0, "b": 3.62337525, "beta": 90.0, "c": 5.01288594, "gamma": 90.0, "matrix": [[3.62337525, 0.0, -0.0], [0.0, 3.62337525, 0.0], [0.0, 0.0, 5.01288594]], "pbc": [true, true, true], "volume": 65.81341856176692}, "properties": {}, "sites": [{"abc": [0.0, 0.0, -0.0], "label": "Co", "properties": {}, "species": [{"element": "Co", "occu": 1.0}], "xyz": [0.0, 0.0, 0.0]}, {"abc": [0.5, 0.5, -0.0], "label": "Co", "properties": {}, "species": [{"element": "Co", "occu": 1.0}], "xyz": [1.811687625, 1.811687625, 0.0]}, {"abc": [0.5, 0.0, 0.7650949], "label": "S", "properties": {}, "species": [{"element": "S", "occu": 1.0}], "xyz": [1.811687625, 0.0, 3.8353334669757064]}, {"abc": [0.0, 0.5, 0.2349051], "label": "S", "properties": {}, "species": [{"element": "S", "occu": 1.0}], "xyz": [0.0, 1.811687625, 1.177552473024294]}], "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_CoS2\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   5.52406223\n_cell_length_b   5.52405371\n_cell_length_c   5.52408168\n_cell_angle_alpha   89.99990707\n_cell_angle_beta   90.00001566\n_cell_angle_gamma   90.00003091\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   CoS2\n_chemical_formula_sum   'Co4 S8'\n_cell_volume   168.56854819\n_cell_formula_units_Z   4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n  1  'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n  Co  Co0  1  -0.00000000  0.50000000  0.50000000  1.0\n  Co  Co1  1  0.50000000  0.50000000  0.00000000  1.0\n  Co  Co2  1  0.50000000  -0.00000000  0.50000000  1.0\n  Co  Co3  1  -0.00000000  -0.00000000  0.00000000  1.0\n  S  S4  1  0.39087318  0.10912395  0.89087839  1.0\n  S  S5  1  0.10911566  0.89086725  0.39087647  1.0\n  S  S6  1  0.89088166  0.39087675  0.10913108  1.0\n  S  S7  1  0.60913083  0.60911639  0.60912365  1.0\n  S  S8  1  0.39086917  0.39088361  0.39087635  1.0\n  S  S9  1  0.10911834  0.60912325  0.89086892  1.0\n  S  S10  1  0.89088434  0.10913275  0.60912353  1.0\n  S  S11  1  0.60912682  0.89087605  0.10912161  1.0\n", "composition": {"Co": 4.0, "S": 8.0}, "description": "", "elements": ["Co", "S"], "formula": "CoS2", "identifiers": {"materials_project_id": "mp-2070"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 4.849095408216804, "energy_above_hull": 0.0, "formation_energy_per_atom": -0.454813428541667, "is_stable": true, "ordering": "Unknown", "theoretical": false, "total_magnetization": 4.0000004, "volume": 168.5685481851701}, "record_id": "mp-2070", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 5.524062230000027, "alpha": 89.99990706662932, "b": 5.524053710002386, "beta": 90.00001566171528, "c": 5.524081680002103, "gamma": 90.00003090870904, "matrix": [[5.52406223, -4.7e-07, 2.7e-07], [-2.51e-06, 5.52405371, 4.48e-06], [-1.78e-06, 4.48e-06, 5.52408168]], "pbc": [true, true, true], "volume": 168.56854818517007}, "properties": {}, "sites": [{"abc": [-0.0, 0.5, 0.5], "label": "Co", "properties": {}, "species": [{"element": "Co", "occu": 1.0}], "xyz": [-2.145e-06, 2.762029095, 2.76204308]}, {"abc": [0.5, 0.5, 0.0], "label": "Co", "properties": {}, "species": [{"element": "Co", "occu": 1.0}], "xyz": [2.76202986, 2.76202662, 2.375e-06]}, {"abc": [0.5, -0.0, 0.5], "label": "Co", "properties": {}, "species": [{"element": "Co", "occu": 1.0}], "xyz": [2.762030225, 2.0050000000000003e-06, 2.762040975]}, {"abc": [-0.0, -0.0, 0.0], "label": "Co", "properties": {}, "species": [{"element": "Co", "occu": 1.0}], "xyz": [0.0, 0.0, 0.0]}, {"abc": [0.39087318, 0.10912395, 0.89087839], "label": "S", "properties": {}, "species": [{"element": "S", "occu": 1.0}], "xyz": [2.1592059106933426, 0.6028103682721471, 4.92128558771795]}, {"abc": [0.10911566, 0.89086725, 0.39087647], "label": "S", "properties": {}, "species": [{"element": "S", "occu": 1.0}], "xyz": [0.6027587642706077, 4.921200237322223, 2.159237567616578]}, {"abc": [0.89088166, 0.39087675, 0.10913108], "label": "S", "properties": {}, "species": [{"element": "S", "occu": 1.0}], "xyz": [4.921284554051737, 2.1592242311831007, 0.6028509914125026]}, {"abc": [0.60913083, 0.60911639, 0.60912365], "label": "S", "properties": {}, "species": [{"element": "S", "occu": 1.0}], "xyz": [3.364873998009315, 3.3647940965837684, 3.3648516891264837]}, {"abc": [0.39086917, 0.39088361, 0.39087635], "label": "S", "properties": {}, "species": [{"element": "S", "occu": 1.0}], "xyz": [2.159183941990685, 2.1592636234162312, 2.1592347408735164]}, {"abc": [0.10911834, 0.60912325, 0.89086892], "label": "S", "properties": {}, "species": [{"element": "S", "occu": 1.0}], "xyz": [0.6027733859482631, 3.364833488816899, 4.921235438587497]}, {"abc": [0.89088434, 0.10913275, 0.60912353], "label": "S", "properties": {}, "species": [{"element": "S", "occu": 1.0}], "xyz": [4.921299175729392, 0.602857482677777, 3.3648488623834223]}, {"abc": [0.60912682, 0.89087605, 0.10912161], "label": "S", "properties": {}, "species": [{"element": "S", "occu": 1.0}], "xyz": [3.3648520293066575, 4.921247351727852, 0.6028008422820502]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Cubic", "hall": "-P 2ac 2ab 3", "number": 205, "point_group": "m-3", "symbol": "Pa-3", "symprec": 0.1, "version": "2.7.0"}}}
{"cif": "# generated using pymatgen\ndata_CoS2\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   5.44437703\n_cell_length_b   5.56848400\n_cell_length_c   5.53947703\n_cell_angle_alpha   90.00000000\n_cell_angle_beta   89.98720852\n_cell_angle_gamma   90.00000000\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   CoS2\n_chemical_formula_sum   'Co4 S8'\n_cell_volume   167.93991338\n_cell_formula_units_Z   4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n  1  'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n  Co  Co0  1  0.00000000  0.50000000  0.50000000  1.0\n  Co  Co1  1  0.00000000  0.00000000  0.00000000  1.0\n  Co  Co2  1  0.50000000  0.50000000  0.00000000  1.0\n  Co  Co3  1  0.50000000  0.00000000  0.50000000  1.0\n  S  S4  1  0.38685300  0.38804500  0.38873500  1.0\n  S  S5  1  0.38685300  0.11195500  0.88873500  1.0\n  S  S6  1  0.88689300  0.11217600  0.61154300  1.0\n  S  S7  1  0.11310700  0.61217600  0.88845700  1.0\n  S  S8  1  0.61314700  0.88804500  0.11126500  1.0\n  S  S9  1  0.11310700  0.88782400  0.38845700  1.0\n  S  S10  1  0.88689300  0.38782400  0.11154300  1.0\n  S  S11  1  0.61314700  0.61195500  0.61126500  1.0\n", "composition": {"Co": 4.0, "S": 8.0}, "description": "", "elements": ["Co", "S"], "formula": "CoS2", "identifiers": {"materials_project_id": "mp-850049"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 4.86724660330727, "energy_above_hull": 0.0018982358333339278, "formation_energy_per_atom": -0.4529151927083331, "is_stable": false, "ordering": "FM", "theoretical": true, "total_magnetization": 4.0121774, "volume": 167.9399133832789}, "record_id": "mp-850049", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 5.4443770345098255, "alpha": 90.0, "b": 5.568484, "beta": 89.98720851686681, "c": 5.539477033917372, "gamma": 90.0, "matrix": [[0.000613, 5.444377, 0.0], [0.0, 0.0, 5.568484], [5.539477, 0.000613, 0.0]], "pbc": [true, true, true], "volume": 167.9399133832789}, "properties": {}, "sites": [{"abc": [0.0, 0.5, 0.5], "label": "Co", "properties": {"magmom": 0.897}, "species": [{"element": "Co", "occu": 1.0}], "xyz": [2.7697385, 0.0003065, 2.784242]}, {"abc": [0.0, 0.0, 0.0], "label": "Co", "properties": {"magmom": 0.896}, "species": [{"element": "Co", "occu": 1.0}], "xyz": [0.0, 0.0, 0.0]}, {"abc": [0.5, 0.5, 0.0], "label": "Co", "properties": {"magmom": 0.899}, "species": [{"element": "Co", "occu": 1.0}], "xyz": [0.0003065, 2.7221885, 2.784242]}, {"abc": [0.5, 0.0, 0.5], "label": "Co", "properties": {"magmom": 0.901}, "species": [{"element": "Co", "occu": 1.0}], "xyz": [2.770045, 2.7224950000000003, 0.0]}, {"abc": [0.386853, 0.388045, 0.388735], "label": "S", "properties": {"magmom": 0.031}, "species": [{"element": "S", "occu": 1.0}], "xyz": [2.1536257324839996, 2.106411870136, 2.16082237378]}, {"abc": [0.386853, 0.111955, 0.888735], "label": "S", "properties": {"magmom": 0.032}, "species": [{"element": "S", "occu": 1.0}], "xyz": [4.923364232484, 2.1067183701360004, 0.62341962622]}, {"abc": [0.886893, 0.112176, 0.611543], "label": "S", "properties": {"magmom": 0.032}, "species": [{"element": "S", "occu": 1.0}], "xyz": [3.3881720484199995, 4.828954726520001, 0.6246502611839999]}, {"abc": [0.113107, 0.612176, 0.888457], "label": "S", "properties": {"magmom": 0.032}, "species": [{"element": "S", "occu": 1.0}], "xyz": [4.9216564515800005, 0.61634177348, 3.408892261184]}, {"abc": [0.613147, 0.888045, 0.111265], "label": "S", "properties": {"magmom": 0.032}, "species": [{"element": "S", "occu": 1.0}], "xyz": [0.6167257675160001, 3.338271629864, 4.945064373779999]}, {"abc": [0.113107, 0.887824, 0.388457], "label": "S", "properties": {"magmom": 0.032}, "species": [{"element": "S", "occu": 1.0}], "xyz": [2.15191795158, 0.61603527348, 4.943833738815999]}, {"abc": [0.886893, 0.387824, 0.111543], "label": "S", "properties": {"magmom": 0.032}, "species": [{"element": "S", "occu": 1.0}], "xyz": [0.61843354842, 4.82864822652, 2.1595917388159998]}, {"abc": [0.613147, 0.611955, 0.611265], "label": "S", "properties": {"magmom": 0.031}, "species": [{"element": "S", "occu": 1.0}], "xyz": [3.3864642675159997, 3.338578129864, 3.40766162622]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Orthorhombic", "hall": "-P 2ac 2ab", "number": 61, "point_group": "mmm", "symbol": "Pbca", "symprec": 0.1, "version": "2.7.0"}}}
{"cif": "# generated using pymatgen\ndata_CoS2\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   6.04294120\n_cell_length_b   6.04294120\n_cell_length_c   6.04294120\n_cell_angle_alpha   130.21498229\n_cell_angle_beta   130.21498229\n_cell_angle_gamma   73.06331350\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   CoS2\n_chemical_formula_sum   'Co2 S4'\n_cell_volume   125.66071987\n_cell_formula_units_Z   2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n  1  'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n  Co  Co0  1  0.75000000  0.25000000  0.50000000  1.0\n  Co  Co1  1  0.00000000  0.00000000  0.00000000  1.0\n  S  S2  1  0.87500000  0.90706600  0.53206600  1.0\n  S  S3  1  0.09293400  0.62500000  0.96793400  1.0\n  S  S4  1  0.37500000  0.34293400  0.46793400  1.0\n  S  S5  1  0.65706600  0.12500000  0.03206600  1.0\n", "composition": {"Co": 2.0, "S": 4.0}, "description": "", "elements": ["Co", "S"], "formula": "CoS2", "identifiers": {"materials_project_id": "mp-1042106"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 3.2524283396760496, "energy_above_hull": 0.31742181666666625, "formation_energy_per_atom": -0.1373916118750008, "is_stable": false, "ordering": "NM", "theoretical": true, "total_magnetization": 1.94e-05, "volume": 125.66071986937258}, "record_id": "mp-1042106", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 6.042941201691193, "alpha": 130.2149822935268, "b": 6.042941201691193, "beta": 130.2149822935268, "c": 6.042941201691193, "gamma": 73.0633135009861, "matrix": [[-2.543578, 2.543578, 4.855673], [2.543578, -2.543578, 4.855673], [2.543578, 2.543578, -4.855673]], "pbc": [true, true, true], "volume": 125.66071986937258}, "properties": {}, "sites": [{"abc": [0.75, 0.25, 0.5], "label": "Co", "properties": {"magmom": -0.0}, "species": [{"element": "Co", "occu": 1.0}], "xyz": [0.0, 2.543578, 2.4278365]}, {"abc": [0.0, 0.0, 0.0], "label": "Co", "properties": {"magmom": -0.0}, "species": [{"element": "Co", "occu": 1.0}], "xyz": [0.0, 0.0, 0.0]}, {"abc": [0.875, 0.907066, 0.532066], "label": "S", "properties": {"magmom": -0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [1.434913744296, 1.2717890000000003, 6.06959125]}, {"abc": [0.092934, 0.625, 0.967934], "label": "S", "properties": {"magmom": 0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [3.815367, 1.1086642557040003, -1.2139182499999999]}, {"abc": [0.375, 0.342934, 0.467934], "label": "S", "properties": {"magmom": -0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [1.1086642557040003, 1.271789, 1.2139182500000003]}, {"abc": [0.657066, 0.125, 0.032066], "label": "S", "properties": {"magmom": 0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [-1.271789, 1.4349137442960003, 3.6417547500000005]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Tetragonal", "hall": "I -4 2bw", "number": 122, "point_group": "-42m", "symbol": "I-42d", "symprec": 0.1, "version": "2.7.0"}}}
{"cif": "# generated using pymatgen\ndata_CoS2\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   7.33797633\n_cell_length_b   7.33797633\n_cell_length_c   7.33797651\n_cell_angle_alpha   25.26614125\n_cell_angle_beta   25.26614125\n_cell_angle_gamma   25.26613983\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   CoS2\n_chemical_formula_sum   'Co1 S2'\n_cell_volume   63.34795834\n_cell_formula_units_Z   1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n  1  'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n  Co  Co0  1  0.00000000  0.00000000  0.00000000  1.0\n  S  S1  1  0.39292700  0.39292700  0.39292700  1.0\n  S  S2  1  0.60707300  0.60707300  0.60707300  1.0\n", "composition": {"Co": 1.0, "S": 2.0}, "description": "", "elements": ["Co", "S"], "formula": "CoS2", "identifiers": {"materials_project_id": "mp-1387852"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 3.2258536595813343, "energy_above_hull": 0.11851536166666676, "formation_energy_per_atom": -0.33629806687500025, "is_stable": false, "ordering": "FM", "theoretical": true, "total_magnetization": 0.3546297, "volume": 63.347958341712854}, "record_id": "mp-1387852", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 7.33797633118355, "alpha": 25.266141254941296, "b": 7.33797633118355, "beta": 25.266141254941296, "c": 7.337976505823523, "gamma": 25.266139828703373, "matrix": [[7.160329, -1.604863, 0.0], [7.160329, 1.604863, 0.0], [6.800627, 0.0, 2.756333]], "pbc": [true, true, true], "volume": 63.347958341712854}, "properties": {}, "sites": [{"abc": [0.0, 0.0, 0.0], "label": "Co", "properties": {"magmom": 0.251}, "species": [{"element": "Co", "occu": 1.0}], "xyz": [0.0, 0.0, 0.0]}, {"abc": [0.392927, 0.392927, 0.392927], "label": "S", "properties": {"magmom": 0.036}, "species": [{"element": "S", "occu": 1.0}], "xyz": [8.299123151195001, 0.0, 1.083037656691]}, {"abc": [0.607073, 0.607073, 0.607073], "label": "S", "properties": {"magmom": 0.036}, "species": [{"element": "S", "occu": 1.0}], "xyz": [12.822161848805, 0.0, 1.673295343309]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Trigonal", "hall": "-R 3 2\"", "number": 166, "point_group": "-3m", "symbol": "R-3m", "symprec": 0.1, "version": "2.7.0"}}}
{"cif": "# generated using pymatgen\ndata_CoS2\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   6.58308777\n_cell_length_b   6.58308777\n_cell_length_c   6.58308777\n_cell_angle_alpha   60.00000000\n_cell_angle_beta   60.00000000\n_cell_angle_gamma   60.00000000\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   CoS2\n_chemical_formula_sum   'Co4 S8'\n_cell_volume   201.73160207\n_cell_formula_units_Z   4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n  1  'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n  Co  Co0  1  0.12500000  0.12500000  0.62500000  1.0\n  Co  Co1  1  0.12500000  0.62500000  0.12500000  1.0\n  Co  Co2  1  0.62500000  0.12500000  0.12500000  1.0\n  Co  Co3  1  0.12500000  0.12500000  0.12500000  1.0\n  S  S4  1  0.36502100  0.36502100  0.36502100  1.0\n  S  S5  1  0.34506300  0.88497900  0.88497900  1.0\n  S  S6  1  0.88497900  0.88497900  0.34506300  1.0\n  S  S7  1  0.88497900  0.34506300  0.88497900  1.0\n  S  S8  1  0.88497900  0.88497900  0.88497900  1.0\n  S  S9  1  0.90493700  0.36502100  0.36502100  1.0\n  S  S10  1  0.36502100  0.90493700  0.36502100  1.0\n  S  S11  1  0.36502100  0.36502100  0.90493700  1.0\n", "composition": {"Co": 4.0, "S": 8.0}, "description": "", "elements": ["Co", "S"], "formula": "CoS2", "identifiers": {"materials_project_id": "mp-1390701"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 4.051943099632001, "energy_above_hull": 0.09849998916666713, "formation_energy_per_atom": -0.3563134393750005, "is_stable": false, "ordering": "NM", "theoretical": true, "total_magnetization": 0.0005963, "volume": 201.73160206734354}, "record_id": "mp-1390701", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 6.5830877653143896, "alpha": 60.00000000000001, "b": 6.5830877653143896, "beta": 60.00000000000001, "c": 6.5830877653143896, "gamma": 60.00000000000001, "matrix": [[0.0, 4.654946, 4.654946], [4.654946, 0.0, 4.654946], [4.654946, 4.654946, 0.0]], "pbc": [true, true, true], "volume": 201.73160206734354}, "properties": {}, "sites": [{"abc": [0.125, 0.125, 0.625], "label": "Co", "properties": {"magmom": 0.0}, "species": [{"element": "Co", "occu": 1.0}], "xyz": [3.4912094999999996, 3.4912094999999996, 1.1637365]}, {"abc": [0.125, 0.625, 0.125], "label": "Co", "properties": {"magmom": 0.0}, "species": [{"element": "Co", "occu": 1.0}], "xyz": [3.4912094999999996, 1.1637365, 3.4912094999999996]}, {"abc": [0.625, 0.125, 0.125], "label": "Co", "properties": {"magmom": 0.0}, "species": [{"element": "Co", "occu": 1.0}], "xyz": [1.1637365, 3.4912094999999996, 3.4912094999999996]}, {"abc": [0.125, 0.125, 0.125], "label": "Co", "properties": {"magmom": -0.0}, "species": [{"element": "Co", "occu": 1.0}], "xyz": [1.1637365, 1.1637365, 1.1637365]}, {"abc": [0.365021, 0.365021, 0.365021], "label": "S", "properties": {"magmom": -0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [3.3983060877319997, 3.3983060877319997, 3.3983060877319997]}, {"abc": [0.345063, 0.884979, 0.884979], "label": "S", "properties": {"magmom": -0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [8.239058912268, 5.725779087732, 5.725779087732]}, {"abc": [0.884979, 0.884979, 0.345063], "label": "S", "properties": {"magmom": -0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [5.725779087732, 5.725779087732, 8.239058912268]}, {"abc": [0.884979, 0.345063, 0.884979], "label": "S", "properties": {"magmom": 0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [5.725779087732, 8.239058912268, 5.725779087732]}, {"abc": [0.884979, 0.884979, 0.884979], "label": "S", "properties": {"magmom": -0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [8.239058912268, 8.239058912268, 8.239058912268]}, {"abc": [0.904937, 0.365021, 0.365021], "label": "S", "properties": {"magmom": -0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [3.3983060877319997, 5.9115859122679995, 5.9115859122679995]}, {"abc": [0.365021, 0.904937, 0.365021], "label": "S", "properties": {"magmom": 0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [5.9115859122679995, 3.3983060877319997, 5.9115859122679995]}, {"abc": [0.365021, 0.365021, 0.904937], "label": "S", "properties": {"magmom": -0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [5.9115859122679995, 5.9115859122679995, 3.3983060877319997]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Cubic", "hall": "F 4d 2 3 -1d", "number": 227, "point_group": "m-3m", "symbol": "Fd-3m", "symprec": 0.1, "version": "2.7.0"}}}