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	{"cif": "# generated using pymatgen\ndata_Ni17S18\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.87281682\n_cell_length_b 7.87281682\n_cell_length_c 7.87281744\n_cell_angle_alpha 81.72514079\n_cell_angle_beta 81.72514079\n_cell_angle_gamma 81.72514115\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ni17S18\n_chemical_formula_sum 'Ni17 S18'\n_cell_volume 474.06232442\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ni Ni0 1 0.17416400 0.17416400 0.17416400 1.0\n Ni Ni1 1 0.82583600 0.82583600 0.82583600 1.0\n Ni Ni2 1 0.82221000 0.50000000 0.17779000 1.0\n Ni Ni3 1 0.50000000 0.17779000 0.82221000 1.0\n Ni Ni4 1 0.17779000 0.82221000 0.50000000 1.0\n Ni Ni5 1 0.17779000 0.50000000 0.82221000 1.0\n Ni Ni6 1 0.50000000 0.82221000 0.17779000 1.0\n Ni Ni7 1 0.82221000 0.17779000 0.50000000 1.0\n Ni Ni8 1 0.34652100 0.34652100 0.34652100 1.0\n Ni Ni9 1 0.65347900 0.65347900 0.65347900 1.0\n Ni Ni10 1 0.00000000 0.67533400 0.32466600 1.0\n Ni Ni11 1 0.67533400 0.32466600 0.00000000 1.0\n Ni Ni12 1 0.32466600 0.00000000 0.67533400 1.0\n Ni Ni13 1 0.32466600 0.67533400 0.00000000 1.0\n Ni Ni14 1 0.67533400 0.00000000 0.32466600 1.0\n Ni Ni15 1 0.00000000 0.32466600 0.67533400 1.0\n Ni Ni16 1 0.00000000 0.00000000 0.00000000 1.0\n S S17 1 0.69487100 0.02081700 0.02081700 1.0\n S S18 1 0.02081700 0.02081700 0.69487100 1.0\n S S19 1 0.02081700 0.69487100 0.02081700 1.0\n S S20 1 0.97918300 0.30512900 0.97918300 1.0\n S S21 1 0.97918300 0.97918300 0.30512900 1.0\n S S22 1 0.30512900 0.97918300 0.97918300 1.0\n S S23 1 0.36496400 0.36496400 0.03097000 1.0\n S S24 1 0.36496400 0.03097000 0.36496400 1.0\n S S25 1 0.03097000 0.36496400 0.36496400 1.0\n S S26 1 0.63503600 0.63503600 0.96903000 1.0\n S S27 1 0.96903000 0.63503600 0.63503600 1.0\n S S28 1 0.63503600 0.96903000 0.63503600 1.0\n S S29 1 0.70021000 0.36016500 0.70021000 1.0\n S S30 1 0.36016500 0.70021000 0.70021000 1.0\n S S31 1 0.70021000 0.70021000 0.36016500 1.0\n S S32 1 0.63983500 0.29979000 0.29979000 1.0\n S S33 1 0.29979000 0.63983500 0.29979000 1.0\n S S34 1 0.29979000 0.29979000 0.63983500 1.0\n", "composition": {"Ni": 17.0, "S": 18.0}, "description": "", "elements": ["Ni", "S"], "formula": "Ni17S18", "identifiers": {"materials_project_id": "mp-28105"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 5.516740782957645, "energy_above_hull": 0.08686903723809447, "formation_energy_per_atom": -0.5447124821428572, "is_stable": false, "ordering": "NM", "theoretical": false, "total_magnetization": 0.0218746, "volume": 474.0623244215913}, "record_id": "mp-28105", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 7.872816820338195, "alpha": 81.72514079052075, "b": 7.872816820338195, "beta": 81.72514079052075, "c": 7.872817440862006, "gamma": 81.72514114842733, "matrix": [[5.954062, -5.150766, 0.0], [5.954062, 5.150766, 0.0], [1.498215, 0.0, 7.728946]], "pbc": [true, true, true], "volume": 474.0623244215913}, "properties": {}, "sites": [{"abc": [0.174164, 0.174164, 0.174164], "label": "Ni", "properties": {"magmom": -0.003}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [2.3349016255960002, 0.0, 1.346104151144]}, {"abc": [0.825836, 0.825836, 0.825836], "label": "Ni", "properties": {"magmom": -0.003}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [11.071437374404, 0.0, 6.382841848856]}, {"abc": [0.82221, 0.5, 0.17779], "label": "Ni", "properties": {"magmom": -0.003}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [8.138887961870001, -1.6596283128600002, 1.37412930934]}, {"abc": [0.5, 0.17779, 0.82221], "label": "Ni", "properties": {"magmom": -0.003}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [5.267451038130001, -1.65962831286, 6.35481669066]}, {"abc": [0.17779, 0.82221, 0.5], "label": "Ni", "properties": {"magmom": -0.003}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [6.7031695000000004, 3.3192566257200005, 3.864473]}, {"abc": [0.17779, 0.5, 0.82221], "label": "Ni", "properties": {"magmom": -0.003}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [5.267451038130001, 1.65962831286, 6.35481669066]}, {"abc": [0.5, 0.82221, 0.17779], "label": "Ni", "properties": {"magmom": -0.003}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [8.138887961870001, 1.6596283128600002, 1.37412930934]}, {"abc": [0.82221, 0.17779, 0.5], "label": "Ni", "properties": {"magmom": -0.003}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [6.7031695000000004, -3.3192566257200005, 3.864473]}, {"abc": [0.346521, 0.346521, 0.346521], "label": "Ni", "properties": {"magmom": 0.008}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [4.645577996619, 0.0, 2.678242096866]}, {"abc": [0.653479, 0.653479, 0.653479], "label": "Ni", "properties": {"magmom": 0.008}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [8.760761003381, 0.0, 5.050703903134]}, {"abc": [0.0, 0.675334, 0.324666], "label": "Ni", "properties": {"magmom": 0.004}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [4.507399977898, 3.478487405844, 2.509325982036]}, {"abc": [0.675334, 0.324666, 0.0], "label": "Ni", "properties": {"magmom": 0.004}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [5.954062, -1.806208811688, 0.0]}, {"abc": [0.324666, 0.0, 0.675334], "label": "Ni", "properties": {"magmom": 0.004}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [2.944877022102, -1.672278594156, 5.219620017964]}, {"abc": [0.324666, 0.675334, 0.0], "label": "Ni", "properties": {"magmom": 0.004}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [5.954062, 1.806208811688, 0.0]}, {"abc": [0.675334, 0.0, 0.324666], "label": "Ni", "properties": {"magmom": 0.004}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [4.507399977898, -3.478487405844, 2.509325982036]}, {"abc": [0.0, 0.324666, 0.675334], "label": "Ni", "properties": {"magmom": 0.004}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [2.944877022102, 1.672278594156, 5.219620017964]}, {"abc": [0.0, 0.0, 0.0], "label": "Ni", "properties": {"magmom": -0.001}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [0.0, 0.0, 0.0]}, {"abc": [0.694871, 0.020817, 0.020817], "label": "S", "properties": {"magmom": 0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [4.292439066311, -3.471894425364, 0.16089346888199998]}, {"abc": [0.020817, 0.020817, 0.694871], "label": "S", "properties": {"magmom": 0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [1.288957572573, 0.0, 5.370620435966]}, {"abc": [0.020817, 0.694871, 0.020817], "label": "S", "properties": {"magmom": 0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [4.292439066311, 3.471894425364, 0.16089346888199998]}, {"abc": [0.979183, 0.305129, 0.979183], "label": "S", "properties": {"magmom": 0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [9.113899933689002, -3.4718944253640003, 7.568052531118]}, {"abc": [0.979183, 0.979183, 0.305129], "label": "S", "properties": {"magmom": 0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [12.117381427427002, 0.0, 2.3583255640339997]}, {"abc": [0.305129, 0.979183, 0.979183], "label": "S", "properties": {"magmom": 0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [9.113899933689002, 3.4718944253640003, 7.568052531118]}, {"abc": [0.364964, 0.364964, 0.03097], "label": "S", "properties": {"magmom": 0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [4.392436286086, 0.0, 0.23936545762]}, {"abc": [0.364964, 0.03097, 0.364964], "label": "S", "properties": {"magmom": 0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [2.904210123168, -1.720324939404, 2.820787047944]}, {"abc": [0.03097, 0.364964, 0.364964], "label": "S", "properties": {"magmom": 0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [2.904210123168, 1.720324939404, 2.820787047944]}, {"abc": [0.635036, 0.635036, 0.96903], "label": "S", "properties": {"magmom": 0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [9.013902713914, 0.0, 7.489580542379999]}, {"abc": [0.96903, 0.635036, 0.635036], "label": "S", "properties": {"magmom": 0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [10.502128876832, -1.7203249394039997, 4.9081589520560005]}, {"abc": [0.635036, 0.96903, 0.635036], "label": "S", "properties": {"magmom": 0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [10.502128876832, 1.7203249394039997, 4.9081589520560005]}, {"abc": [0.70021, 0.360165, 0.70021], "label": "S", "properties": {"magmom": 0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [7.3626036184000005, -1.7514922244700002, 5.41188527866]}, {"abc": [0.360165, 0.70021, 0.70021], "label": "S", "properties": {"magmom": 0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [7.3626036184000005, 1.7514922244700002, 5.41188527866]}, {"abc": [0.70021, 0.70021, 0.360165], "label": "S", "properties": {"magmom": 0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [8.877792111515001, 0.0, 2.78369583609]}, {"abc": [0.639835, 0.29979, 0.29979], "label": "S", "properties": {"magmom": 0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [6.0437353816, -1.75149222447, 2.31706072134]}, {"abc": [0.29979, 0.639835, 0.29979], "label": "S", "properties": {"magmom": 0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [6.0437353816, 1.75149222447, 2.31706072134]}, {"abc": [0.29979, 0.29979, 0.639835], "label": "S", "properties": {"magmom": 0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [4.528546888485001, 0.0, 4.94525016391]}], "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_Ni2S\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.67009467\n_cell_length_b 4.67009467\n_cell_length_c 4.67009467\n_cell_angle_alpha 144.29066312\n_cell_angle_beta 144.29066312\n_cell_angle_gamma 51.39287004\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ni2S\n_chemical_formula_sum 'Ni2 S1'\n_cell_volume 34.51171659\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ni Ni0 1 0.15144400 0.15144400 0.00000000 1.0\n Ni Ni1 1 0.84855600 0.84855600 0.00000000 1.0\n S S2 1 0.50000000 0.50000000 0.00000000 1.0\n", "composition": {"Ni": 2.0, "S": 1.0}, "description": "", "elements": ["Ni", "S"], "formula": "Ni2S", "identifiers": {"materials_project_id": "mp-849078"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 7.1909072427959355, "energy_above_hull": 0.37719355166666624, "formation_energy_per_atom": -0.09901549250000012, "is_stable": false, "ordering": "NM", "theoretical": true, "total_magnetization": 0.0139678, "volume": 34.51171659445929}, "record_id": "mp-849078", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 4.670094672801505, "alpha": 144.29066312158446, "b": 4.670094672801505, "beta": 144.29066312158446, "c": 4.670094672801505, "gamma": 51.39287003746677, "matrix": [[-1.431868, 1.431868, 4.208241], [1.431868, -1.431868, 4.208241], [1.431868, 1.431868, -4.208241]], "pbc": [true, true, true], "volume": 34.51171659445929}, "properties": {}, "sites": [{"abc": [0.151444, 0.151444, 0.0], "label": "Ni", "properties": {"magmom": 0.003}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [0.0, 0.0, 1.274625700008]}, {"abc": [0.848556, 0.848556, 0.0], "label": "Ni", "properties": {"magmom": 0.003}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [0.0, 0.0, 7.141856299992]}, {"abc": [0.5, 0.5, 0.0], "label": "S", "properties": {"magmom": 0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [0.0, 0.0, 4.208241]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Tetragonal", "hall": "-I 4 2", "number": 139, "point_group": "4/mmm", "symbol": "I4/mmm", "symprec": 0.1, "version": "2.7.0"}}}
	{"cif": "# generated using pymatgen\ndata_Ni3S\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.40952764\n_cell_length_b 4.40952764\n_cell_length_c 4.40952764\n_cell_angle_alpha 133.43193802\n_cell_angle_beta 133.43193802\n_cell_angle_gamma 67.97662489\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ni3S\n_chemical_formula_sum 'Ni3 S1'\n_cell_volume 44.43249728\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ni Ni0 1 0.75000000 0.25000000 0.50000000 1.0\n Ni Ni1 1 0.25000000 0.75000000 0.50000000 1.0\n Ni Ni2 1 0.50000000 0.50000000 0.00000000 1.0\n S S3 1 0.00000000 0.00000000 0.00000000 1.0\n", "composition": {"Ni": 3.0, "S": 1.0}, "description": "", "elements": ["Ni", "S"], "formula": "Ni3S", "identifiers": {"materials_project_id": "mp-976809"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 7.778838862721516, "energy_above_hull": 0.3784315937500011, "formation_energy_per_atom": 0.021274810625000917, "is_stable": false, "ordering": "FM", "theoretical": true, "total_magnetization": 1.0653902, "volume": 44.432497279837385}, "record_id": "mp-976809", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 4.409527640812448, "alpha": 133.431938019794, "b": 4.409527640812448, "beta": 133.43193801979402, "c": 4.409527640812448, "gamma": 67.97662489331253, "matrix": [[-1.74304, 1.74304, 3.656167], [1.74304, -1.74304, 3.656167], [1.74304, 1.74304, -3.656167]], "pbc": [true, true, true], "volume": 44.432497279837385}, "properties": {}, "sites": [{"abc": [0.75, 0.25, 0.5], "label": "Ni", "properties": {"magmom": 0.425}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [-1.1102230246251565e-16, 1.7430400000000001, 1.8280835]}, {"abc": [0.25, 0.75, 0.5], "label": "Ni", "properties": {"magmom": 0.425}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [1.7430400000000001, -1.1102230246251565e-16, 1.8280835]}, {"abc": [0.5, 0.5, 0.0], "label": "Ni", "properties": {"magmom": 0.178}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [0.0, 0.0, 3.656167]}, {"abc": [0.0, 0.0, 0.0], "label": "S", "properties": {"magmom": 0.055}, "species": [{"element": "S", "occu": 1.0}], "xyz": [0.0, 0.0, 0.0]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Tetragonal", "hall": "-I 4 2", "number": 139, "point_group": "4/mmm", "symbol": "I4/mmm", "symprec": 0.1, "version": "2.7.0"}}}
	{"cif": "# generated using pymatgen\ndata_Ni3S\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.08592726\n_cell_length_b 5.08592726\n_cell_length_c 4.01591700\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 119.99999043\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ni3S\n_chemical_formula_sum 'Ni6 S2'\n_cell_volume 89.96129358\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ni Ni0 1 0.16685800 0.33371600 0.25000000 1.0\n Ni Ni1 1 0.66628400 0.83314200 0.25000000 1.0\n Ni Ni2 1 0.16685800 0.83314200 0.25000000 1.0\n Ni Ni3 1 0.83314200 0.66628400 0.75000000 1.0\n Ni Ni4 1 0.33371600 0.16685800 0.75000000 1.0\n Ni Ni5 1 0.83314200 0.16685800 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": {"Ni": 6.0, "S": 2.0}, "description": "", "elements": ["Ni", "S"], "formula": "Ni3S", "identifiers": {"materials_project_id": "mp-976881"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 7.6840432782497174, "energy_above_hull": 0.370738363750001, "formation_energy_per_atom": 0.013581580625000811, "is_stable": false, "ordering": "FM", "theoretical": true, "total_magnetization": 2.956322, "volume": 89.96129357743438}, "record_id": "mp-976881", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 5.085927264035536, "alpha": 90.0, "b": 5.085927264035536, "beta": 90.0, "c": 4.015917, "gamma": 119.99999042632432, "matrix": [[2.542964, -4.404542, 0.0], [2.542964, 4.404542, 0.0], [0.0, 0.0, 4.015917]], "pbc": [true, true, true], "volume": 89.96129357743438}, "properties": {}, "sites": [{"abc": [0.166858, 0.333716, 0.25], "label": "Ni", "properties": {"magmom": 0.486}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [1.272941661336, 0.7349330690360001, 1.00397925]}, {"abc": [0.666284, 0.833142, 0.25], "label": "Ni", "properties": {"magmom": 0.478}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [3.812986338664, 0.7349330690360003, 1.00397925]}, {"abc": [0.166858, 0.833142, 0.25], "label": "Ni", "properties": {"magmom": 0.48}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [2.542964, 2.9346758619280005, 1.00397925]}, {"abc": [0.833142, 0.666284, 0.75], "label": "Ni", "properties": {"magmom": 0.473}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [3.812986338664, -0.7349330690360003, 3.01193775]}, {"abc": [0.333716, 0.166858, 0.75], "label": "Ni", "properties": {"magmom": 0.475}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [1.272941661336, -0.7349330690360001, 3.01193775]}, {"abc": [0.833142, 0.166858, 0.75], "label": "Ni", "properties": {"magmom": 0.473}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [2.542964, -2.9346758619280005, 3.01193775]}, {"abc": [0.333333, 0.666667, 0.75], "label": "S", "properties": {"magmom": 0.083}, "species": [{"element": "S", "occu": 1.0}], "xyz": [2.542964, 1.468183603028, 3.01193775]}, {"abc": [0.666667, 0.333333, 0.25], "label": "S", "properties": {"magmom": 0.084}, "species": [{"element": "S", "occu": 1.0}], "xyz": [2.542964, -1.468183603028, 1.00397925]}], "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_Ni3S2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.03096410\n_cell_length_b 4.03096422\n_cell_length_c 4.03096450\n_cell_angle_alpha 89.46213646\n_cell_angle_beta 89.46210540\n_cell_angle_gamma 89.46212028\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ni3S2\n_chemical_formula_sum 'Ni3 S2'\n_cell_volume 65.48921551\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ni Ni0 1 0.24520971 0.75479029 0.50000000 1.0\n Ni Ni1 1 0.50000000 0.24520971 0.75479029 1.0\n Ni Ni2 1 0.75479029 0.50000000 0.24520971 1.0\n S S3 1 0.25403895 0.25403895 0.25403895 1.0\n S S4 1 0.74596105 0.74596105 0.74596105 1.0\n", "composition": {"Ni": 3.0, "S": 2.0}, "description": "", "elements": ["Ni", "S"], "formula": "Ni3S2", "identifiers": {"materials_project_id": "mp-362"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 6.090749732489471, "energy_above_hull": 0.0, "formation_energy_per_atom": -0.5714508529999996, "is_stable": true, "ordering": "Unknown", "theoretical": false, "total_magnetization": 4e-07, "volume": 65.48921551075674}, "record_id": "mp-362", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 4.0309640990826265, "alpha": 89.4621364633062, "b": 4.030964215787503, "beta": 89.46210539930038, "c": 4.030964498257978, "gamma": 89.46212027601257, "matrix": [[4.03041148, -0.02405234, 0.06226038], [0.06093465, 4.03002272, 0.06226037], [-0.02456274, -0.02405234, 4.0308179]], "pbc": [true, true, true], "volume": 65.48921551075674}, "properties": {}, "sites": [{"abc": [0.24520971, 0.75479029, 0.5], "label": "Ni", "properties": {}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [1.0220075423360193, 3.023897980219167, 2.077669322452097]}, {"abc": [0.5, 0.24520971, 0.75479029], "label": "Ni", "properties": {}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [2.011607790207657, 0.9580200597808326, 3.0888192489503834]}, {"abc": [0.75479029, 0.5, 0.24520971], "label": "Ni", "properties": {}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [3.0665597524563237, 1.99095902, 1.0665194035975192]}, {"abc": [0.25403895, 0.25403895, 0.25403895], "label": "S", "properties": {}, "species": [{"element": "S", "occu": 1.0}], "xyz": [1.0331213822730403, 1.011562277867658, 1.0556178675404175]}, {"abc": [0.74596105, 0.74596105, 0.74596105], "label": "S", "properties": {}, "species": [{"element": "S", "occu": 1.0}], "xyz": [3.033662007726959, 2.970355762132342, 3.099720782459582]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Trigonal", "hall": "R 3 2\"", "number": 155, "point_group": "32", "symbol": "R32", "symprec": 0.1, "version": "2.7.0"}}}
	{"cif": "# generated using pymatgen\ndata_Ni3S2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.77516760\n_cell_length_b 5.77516760\n_cell_length_c 6.84835500\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 147.68674003\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ni3S2\n_chemical_formula_sum 'Ni6 S4'\n_cell_volume 122.09619243\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ni Ni0 1 0.46205200 0.53794800 0.25000000 1.0\n Ni Ni1 1 0.53794800 0.46205200 0.75000000 1.0\n Ni Ni2 1 0.66534200 0.33465800 0.43397400 1.0\n Ni Ni3 1 0.33465800 0.66534200 0.56602600 1.0\n Ni Ni4 1 0.66534200 0.33465800 0.06602600 1.0\n Ni Ni5 1 0.33465800 0.66534200 0.93397400 1.0\n S S6 1 0.00000000 0.00000000 0.00000000 1.0\n S S7 1 0.26022700 0.73977300 0.25000000 1.0\n S S8 1 0.73977300 0.26022700 0.75000000 1.0\n S S9 1 0.00000000 0.00000000 0.50000000 1.0\n", "composition": {"Ni": 6.0, "S": 4.0}, "description": "", "elements": ["Ni", "S"], "formula": "Ni3S2", "identifiers": {"materials_project_id": "mp-850086"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 6.533838835146886, "energy_above_hull": 0.13402154700000057, "formation_energy_per_atom": -0.43742930599999924, "is_stable": false, "ordering": "NM", "theoretical": true, "total_magnetization": 0.0002478, "volume": 122.09619242747047}, "record_id": "mp-850086", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 5.775167596192253, "alpha": 90.0, "b": 5.775167596192253, "beta": 90.0, "c": 6.848355, "gamma": 147.68674003088344, "matrix": [[1.607022, -5.547075, 0.0], [1.607022, 5.547075, 0.0], [0.0, 0.0, 6.848355]], "pbc": [true, true, true], "volume": 122.09619242747047}, "properties": {}, "sites": [{"abc": [0.462052, 0.537948, 0.25], "label": "Ni", "properties": {"magmom": 0.0}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [1.607022, 0.4210008042000002, 1.71208875]}, {"abc": [0.537948, 0.462052, 0.75], "label": "Ni", "properties": {"magmom": 0.0}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [1.607022, -0.4210008042000002, 5.13626625]}, {"abc": [0.665342, 0.334658, 0.433974], "label": "Ni", "properties": {"magmom": 0.0}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [1.6070219999999997, -1.8343289493, 2.97200801277]}, {"abc": [0.334658, 0.665342, 0.566026], "label": "Ni", "properties": {"magmom": 0.0}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [1.6070219999999997, 1.8343289493, 3.8763469872300003]}, {"abc": [0.665342, 0.334658, 0.066026], "label": "Ni", "properties": {"magmom": 0.0}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [1.6070219999999997, -1.8343289493, 0.45216948723]}, {"abc": [0.334658, 0.665342, 0.933974], "label": "Ni", "properties": {"magmom": 0.0}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [1.6070219999999997, 1.8343289493, 6.39618551277]}, {"abc": [0.0, 0.0, 0.0], "label": "S", "properties": {"magmom": -0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [0.0, 0.0, 0.0]}, {"abc": [0.260227, 0.739773, 0.25], "label": "S", "properties": {"magmom": 0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [1.6070220000000002, 2.66007762795, 1.71208875]}, {"abc": [0.739773, 0.260227, 0.75], "label": "S", "properties": {"magmom": 0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [1.6070220000000002, -2.66007762795, 5.13626625]}, {"abc": [0.0, 0.0, 0.5], "label": "S", "properties": {"magmom": -0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [0.0, 0.0, 3.4241775]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Orthorhombic", "hall": "-C 2c 2", "number": 63, "point_group": "mmm", "symbol": "Cmcm", "symprec": 0.1, "version": "2.7.0"}}}
	{"cif": "# generated using pymatgen\ndata_Ni3S2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.30259536\n_cell_length_b 6.97101859\n_cell_length_c 3.52214544\n_cell_angle_alpha 111.55317902\n_cell_angle_beta 127.64677327\n_cell_angle_gamma 53.02573491\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ni3S2\n_chemical_formula_sum 'Ni3 S2'\n_cell_volume 66.82520375\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ni Ni0 1 0.73278100 0.88299600 0.74912100 1.0\n Ni Ni1 1 0.01634100 0.11700400 0.74912100 1.0\n Ni Ni2 1 0.26180800 0.50000000 0.52361700 1.0\n S S3 1 0.52484900 0.74033000 0.98907000 1.0\n S S4 1 0.46422100 0.25967000 0.98907000 1.0\n", "composition": {"Ni": 3.0, "S": 2.0}, "description": "", "elements": ["Ni", "S"], "formula": "Ni3S2", "identifiers": {"materials_project_id": "mp-1180543"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 5.968981753508663, "energy_above_hull": 0.14185411400000003, "formation_energy_per_atom": -0.4295967389999994, "is_stable": false, "ordering": "NM", "theoretical": true, "total_magnetization": 0.0045614, "volume": 66.82520374913523}, "record_id": "mp-1180543", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 4.302595357325855, "alpha": 111.55317901793, "b": 6.971018594220288, "beta": 127.6467732677061, "c": 3.522145438659085, "gamma": 53.02573491385667, "matrix": [[2.035245, 2.658901, 2.701916], [-2.923297, 4.467816, 4.48197], [-1.035609, -3.310365, 0.611969]], "pbc": [true, true, true], "volume": 66.82520374913521}, "properties": {}, "sites": [{"abc": [0.732781, 0.882996, 0.749121], "label": "Ni", "properties": {"magmom": 0.002}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [-1.865667141156, 3.4135918512520007, 6.395913119765]}, {"abc": [0.016341, 0.117004, 0.749121], "label": "Ni", "properties": {"magmom": 0.002}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [-1.084575953332, -1.91366249466, 1.026999256485]}, {"abc": [0.261808, 0.5, 0.523617], "label": "Ni", "properties": {"magmom": -0.0}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [-1.4710675547929999, 1.196666162803, 3.268805596001]}, {"abc": [0.524849, 0.74033, 0.98907], "label": "S", "properties": {"magmom": 0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [-2.1202979586349997, 1.4289970396790004, 5.341514939614]}, {"abc": [0.464221, 0.25967, 0.98907], "label": "S", "properties": {"magmom": 0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [-0.8385788564749999, -0.8797072487089999, 3.0233994761660004]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Monoclinic", "hall": "C 2y", "number": 5, "point_group": "2", "symbol": "C2", "symprec": 0.1, "version": "2.7.0"}}}
	{"cif": "# generated using pymatgen\ndata_Ni3S2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.17975631\n_cell_length_b 7.17975631\n_cell_length_c 7.17975669\n_cell_angle_alpha 27.34676834\n_cell_angle_beta 27.34676834\n_cell_angle_gamma 27.34677423\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ni3S2\n_chemical_formula_sum 'Ni3 S2'\n_cell_volume 68.92127752\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ni Ni0 1 0.10508500 0.10508500 0.10508500 1.0\n Ni Ni1 1 0.99076900 0.99076900 0.99076900 1.0\n Ni Ni2 1 0.51001800 0.51001800 0.51001800 1.0\n S S3 1 0.38195900 0.38195900 0.38195900 1.0\n S S4 1 0.88716800 0.88716800 0.88716800 1.0\n", "composition": {"Ni": 3.0, "S": 2.0}, "description": "", "elements": ["Ni", "S"], "formula": "Ni3S2", "identifiers": {"materials_project_id": "mp-1220109"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 5.787449626261601, "energy_above_hull": 0.17805631000000055, "formation_energy_per_atom": -0.39339454299999943, "is_stable": false, "ordering": "NM", "theoretical": true, "total_magnetization": 0.0012228, "volume": 68.92127752492284}, "record_id": "mp-1220109", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 7.179756313108753, "alpha": 27.3467683421, "b": 7.179756313108753, "beta": 27.3467683421, "c": 7.179756687724174, "gamma": 27.346774227108277, "matrix": [[6.976275, -1.6972, 0.0], [6.976275, 1.6972, 0.0], [6.563378, 0.0, 2.910494]], "pbc": [true, true, true], "volume": 68.92127752492284}, "properties": {}, "sites": [{"abc": [0.105085, 0.105085, 0.105085], "label": "Ni", "properties": {"magmom": -0.0}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [2.15591629388, 0.0, 0.30584926199]}, {"abc": [0.990769, 0.990769, 0.990769], "label": "Ni", "properties": {"magmom": -0.0}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [20.326545468632002, 0.0, 2.8836272298859997]}, {"abc": [0.510018, 0.510018, 0.510018], "label": "Ni", "properties": {"magmom": 0.0}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [10.463492566704, 0.0, 1.484404328892]}, {"abc": [0.381959, 0.381959, 0.381959], "label": "S", "properties": {"magmom": -0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [7.836243342952001, 0.0, 1.111689377746]}, {"abc": [0.887168, 0.887168, 0.887168], "label": "S", "properties": {"magmom": 0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [18.201074811904, 0.0, 2.582097140992]}], "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_Ni3S4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.63782162\n_cell_length_b 6.63782345\n_cell_length_c 6.63782680\n_cell_angle_alpha 59.99998333\n_cell_angle_beta 59.99997417\n_cell_angle_gamma 59.99996049\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ni3S4\n_chemical_formula_sum 'Ni6 S8'\n_cell_volume 206.80542334\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ni Ni0 1 0.50000000 0.00000000 0.50000000 1.0\n Ni Ni1 1 -0.00000000 0.50000000 0.50000000 1.0\n Ni Ni2 1 0.50000000 0.50000000 0.00000000 1.0\n Ni Ni3 1 0.50000000 0.50000000 0.50000000 1.0\n Ni Ni4 1 0.12500000 0.12500000 0.12500000 1.0\n Ni Ni5 1 0.87500000 0.87500000 0.87500000 1.0\n S S6 1 0.74177391 0.74177391 0.74177291 1.0\n S S7 1 0.25822609 0.25822609 0.72532273 1.0\n S S8 1 0.25822609 0.72532273 0.25822709 1.0\n S S9 1 0.72532273 0.25822609 0.25822709 1.0\n S S10 1 0.74177391 0.27467727 0.74177291 1.0\n S S11 1 0.27467727 0.74177391 0.74177291 1.0\n S S12 1 0.25822609 0.25822609 0.25822709 1.0\n S S13 1 0.74177391 0.74177391 0.27467727 1.0\n", "composition": {"Ni": 6.0, "S": 8.0}, "description": "", "elements": ["Ni", "S"], "formula": "Ni3S4", "identifiers": {"materials_project_id": "mp-1050"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 4.887384326546402, "energy_above_hull": 0.0, "formation_energy_per_atom": -0.6585213785714268, "is_stable": true, "ordering": "Unknown", "theoretical": false, "total_magnetization": 0.0001155, "volume": 206.8054233418708}, "record_id": "mp-1050", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 6.637821617080425, "alpha": 59.99998332626186, "b": 6.637823454225765, "beta": 59.99997417080006, "c": 6.6378268, "gamma": 59.99996049274162, "matrix": [[5.74852065, 2.05e-06, 3.3189134], [1.91617526, 5.41975889, 3.3189134], [0.0, -0.0, 6.6378268]], "pbc": [true, true, true], "volume": 206.8054233418708}, "properties": {}, "sites": [{"abc": [0.5, 0.0, 0.5], "label": "Ni", "properties": {}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [2.874260325, 1.025e-06, 4.9783701]}, {"abc": [-0.0, 0.5, 0.5], "label": "Ni", "properties": {}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [0.95808763, 2.709879445, 4.9783701]}, {"abc": [0.5, 0.5, 0.0], "label": "Ni", "properties": {}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [3.832347955, 2.70988047, 3.3189134]}, {"abc": [0.5, 0.5, 0.5], "label": "Ni", "properties": {}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [3.832347955, 2.70988047, 6.6378268]}, {"abc": [0.125, 0.125, 0.125], "label": "Ni", "properties": {}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [0.95808698875, 0.6774701175, 1.6594567]}, {"abc": [0.875, 0.875, 0.875], "label": "Ni", "properties": {}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [6.706608921249999, 4.7422908225, 11.6161969]}, {"abc": [0.74177391, 0.74177391, 0.74177291], "label": "S", "properties": {}, "species": [{"element": "S", "occu": 1.0}], "xyz": [5.685471454121708, 4.020237263729075, 9.847526840850776]}, {"abc": [0.25822609, 0.25822609, 0.72532273], "label": "S", "properties": {}, "species": [{"element": "S", "occu": 1.0}], "xyz": [1.9792244558782919, 1.3995236762709247, 6.528626716504376]}, {"abc": [0.25822609, 0.72532273, 0.25822709], "label": "S", "properties": {}, "species": [{"element": "S", "occu": 1.0}], "xyz": [2.8742634814754187, 3.9310748434000544, 4.9783800567402]}, {"abc": [0.72532273, 0.25822609, 0.25822709], "label": "S", "properties": {}, "species": [{"element": "S", "occu": 1.0}], "xyz": [4.664339136463908, 1.3995246338190366, 4.9783800567402]}, {"abc": [0.74177391, 0.27467727, 0.74177291], "label": "S", "properties": {}, "species": [{"element": "S", "occu": 1.0}], "xyz": [4.790432428524581, 1.4886860965999458, 8.2972735432598]}, {"abc": [0.27467727, 0.74177391, 0.74177291], "label": "S", "properties": {}, "species": [{"element": "S", "occu": 1.0}], "xyz": [3.000356773536092, 4.020236306180963, 8.2972735432598]}, {"abc": [0.25822609, 0.25822609, 0.25822709], "label": "S", "properties": {}, "species": [{"element": "S", "occu": 1.0}], "xyz": [1.9792244558782919, 1.3995236762709247, 3.428126759149224]}, {"abc": [0.74177391, 0.74177391, 0.27467727], "label": "S", "properties": {}, "species": [{"element": "S", "occu": 1.0}], "xyz": [5.685471454121708, 4.020237263729075, 6.747026883495624]}], "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_Ni6S5\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.25840900\n_cell_length_b 6.02395760\n_cell_length_c 16.24262800\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 74.30871008\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ni6S5\n_chemical_formula_sum 'Ni12 S10'\n_cell_volume 306.93725278\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ni Ni0 1 0.46094500 0.07811000 0.17417600 1.0\n Ni Ni1 1 0.53692700 0.92614600 0.82597800 1.0\n Ni Ni2 1 0.46307300 0.07385400 0.32597800 1.0\n Ni Ni3 1 0.53905500 0.92189000 0.67417600 1.0\n Ni Ni4 1 0.66010600 0.67978700 0.25201800 1.0\n Ni Ni5 1 0.33989400 0.32021300 0.75201800 1.0\n Ni Ni6 1 0.18754900 0.62490100 0.04127200 1.0\n Ni Ni7 1 0.80321800 0.39356300 0.96308600 1.0\n Ni Ni8 1 0.19678200 0.60643700 0.46308600 1.0\n Ni Ni9 1 0.81245100 0.37509900 0.54127200 1.0\n Ni Ni10 1 0.99774600 0.00450900 0.46950600 1.0\n Ni Ni11 1 0.00225400 0.99549100 0.96950600 1.0\n S S12 1 0.88958700 0.22082600 0.84616300 1.0\n S S13 1 0.10466700 0.79066700 0.15764500 1.0\n S S14 1 0.89533300 0.20933300 0.65764500 1.0\n S S15 1 0.11041300 0.77917400 0.34616300 1.0\n S S16 1 0.38007400 0.23985300 0.04573700 1.0\n S S17 1 0.62367700 0.75264600 0.94929600 1.0\n S S18 1 0.37632300 0.24735400 0.44929600 1.0\n S S19 1 0.61992600 0.76014700 0.54573700 1.0\n S S20 1 0.85884400 0.28231200 0.24812300 1.0\n S S21 1 0.14115600 0.71768800 0.74812300 1.0\n", "composition": {"Ni": 12.0, "S": 10.0}, "description": "", "elements": ["Ni", "S"], "formula": "Ni6S5", "identifiers": {"materials_project_id": "mp-1219994"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 5.545120517189869, "energy_above_hull": 0.06630385136363692, "formation_energy_per_atom": -0.5356925997727263, "is_stable": false, "ordering": "NM", "theoretical": true, "total_magnetization": 0.0003262, "volume": 306.9372527839523}, "record_id": "mp-1219994", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 3.258409, "alpha": 90.0, "b": 6.0239575997063595, "beta": 90.0, "c": 16.242628, "gamma": 74.30871008104452, "matrix": [[3.258409, 0.0, 0.0], [1.629204, 5.799462, 0.0], [0.0, 0.0, 16.242628]], "pbc": [true, true, true], "volume": 306.9372527839523}, "properties": {}, "sites": [{"abc": [0.460945, 0.07811, 0.174176], "label": "Ni", "properties": {"magmom": -0.0}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [1.629204460945, 0.45299597682, 2.829075974528]}, {"abc": [0.536927, 0.926146, 0.825978], "label": "Ni", "properties": {"magmom": 0.001}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [3.258408536927, 5.371148533452001, 13.416053390184]}, {"abc": [0.463073, 0.073854, 0.325978], "label": "Ni", "properties": {"magmom": 0.001}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [1.629204463073, 0.428313466548, 5.294739390184]}, {"abc": [0.539055, 0.92189, 0.674176], "label": "Ni", "properties": {"magmom": -0.0}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [3.258408539055, 5.34646602318, 10.950389974528]}, {"abc": [0.660106, 0.679787, 0.252018], "label": "Ni", "properties": {"magmom": -0.0}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [3.258407030902, 3.942398874594, 4.093434623304001]}, {"abc": [0.339894, 0.320213, 0.752018], "label": "Ni", "properties": {"magmom": -0.0}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [1.6292059690979999, 1.8570631254060002, 12.214748623303999]}, {"abc": [0.187549, 0.624901, 0.041272], "label": "Ni", "properties": {"magmom": -0.0}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [1.6292025583450003, 3.6240896032620005, 0.670365742816]}, {"abc": [0.803218, 0.393563, 0.963086], "label": "Ni", "properties": {"magmom": -0.0}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [3.2584071740139997, 2.282453663106, 15.643047630008]}, {"abc": [0.196782, 0.606437, 0.463086], "label": "Ni", "properties": {"magmom": -0.0}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [1.629205825986, 3.517008336894, 7.521733630008]}, {"abc": [0.812451, 0.375099, 0.541272], "label": "Ni", "properties": {"magmom": -0.0}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [3.258410441655, 2.175372396738, 8.791679742816]}, {"abc": [0.997746, 0.004509, 0.469506], "label": "Ni", "properties": {"magmom": -0.0}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [3.25841062695, 0.026149774158, 7.626011301768]}, {"abc": [0.002254, 0.995491, 0.969506], "label": "Ni", "properties": {"magmom": -0.0}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [1.62920237305, 5.773312225842, 15.747325301767999]}, {"abc": [0.889587, 0.220826, 0.846163], "label": "S", "properties": {"magmom": 0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [3.2584088895870003, 1.280671995612, 13.743910836364]}, {"abc": [0.104667, 0.790667, 0.157645], "label": "S", "properties": {"magmom": -0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [1.6292057338710002, 4.585443221154, 2.56056909106]}, {"abc": [0.895333, 0.209333, 0.657645], "label": "S", "properties": {"magmom": -0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [3.2584072661290002, 1.214018778846, 10.681883091060001]}, {"abc": [0.110413, 0.779174, 0.346163], "label": "S", "properties": {"magmom": 0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [1.6292041104130002, 4.518790004388, 5.622596836364]}, {"abc": [0.380074, 0.239853, 0.045737], "label": "S", "properties": {"magmom": -0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [1.629206009278, 1.3910183590860001, 0.742889076836]}, {"abc": [0.623677, 0.752646, 0.949296], "label": "S", "properties": {"magmom": -0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [3.258408623677, 4.364941876452001, 15.419061789888]}, {"abc": [0.376323, 0.247354, 0.449296], "label": "S", "properties": {"magmom": -0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [1.629204376323, 1.434520123548, 7.297747789888]}, {"abc": [0.619926, 0.760147, 0.545737], "label": "S", "properties": {"magmom": -0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [3.2584069907219995, 4.408443640914, 8.864203076836]}, {"abc": [0.858844, 0.282312, 0.248123], "label": "S", "properties": {"magmom": 0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [3.258408858844, 1.637257716144, 4.030169587244]}, {"abc": [0.141156, 0.717688, 0.748123], "label": "S", "properties": {"magmom": 0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [1.629204141156, 4.162204283856, 12.151483587244]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Orthorhombic", "hall": "C 2c -2", "number": 36, "point_group": "mm2", "symbol": "Cmc2_1", "symprec": 0.1, "version": "2.7.0"}}}
	{"cif": "# generated using pymatgen\ndata_Ni9S10\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.94881900\n_cell_length_b 6.13864636\n_cell_length_c 7.79251345\n_cell_angle_alpha 100.30149124\n_cell_angle_beta 111.14515774\n_cell_angle_gamma 90.93614752\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ni9S10\n_chemical_formula_sum 'Ni9 S10'\n_cell_volume 260.11109935\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ni Ni0 1 0.08672400 0.72086000 0.68825900 1.0\n Ni Ni1 1 0.18644300 0.39695500 0.88617700 1.0\n Ni Ni2 1 0.40290000 0.81132100 0.31296700 1.0\n Ni Ni3 1 0.59710000 0.18867900 0.68703300 1.0\n Ni Ni4 1 0.50000000 0.50000000 0.50000000 1.0\n Ni Ni5 1 0.68411400 0.89614600 0.90073800 1.0\n Ni Ni6 1 0.81355700 0.60304500 0.11382300 1.0\n Ni Ni7 1 0.91327600 0.27914000 0.31174100 1.0\n Ni Ni8 1 0.31588600 0.10385400 0.09926200 1.0\n S S9 1 0.47671600 0.54689700 0.80131100 1.0\n S S10 1 0.71088500 0.84758900 0.60854500 1.0\n S S11 1 0.87709300 0.36416400 0.59680300 1.0\n S S12 1 0.31329600 0.05206200 0.79775400 1.0\n S S13 1 0.12290700 0.63583600 0.40319700 1.0\n S S14 1 0.08201100 0.75191100 0.99680300 1.0\n S S15 1 0.28911500 0.15241100 0.39145500 1.0\n S S16 1 0.52328400 0.45310300 0.19868900 1.0\n S S17 1 0.68670400 0.94793800 0.20224600 1.0\n S S18 1 0.91798900 0.24808900 0.00319700 1.0\n", "composition": {"Ni": 9.0, "S": 10.0}, "description": "", "elements": ["Ni", "S"], "formula": "Ni9S10", "identifiers": {"materials_project_id": "mp-767469"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 5.419284336724198, "energy_above_hull": 0.08902302263157758, "formation_energy_per_atom": -0.5482300460526315, "is_stable": false, "ordering": "NM", "theoretical": true, "total_magnetization": 0.0270951, "volume": 260.11109935431296}, "record_id": "mp-767469", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 5.948819, "alpha": 100.30149123574668, "b": 6.138646362869015, "beta": 111.1451577428751, "c": 7.792513452737248, "gamma": 90.93614752415573, "matrix": [[5.948819, 0.0, 0.0], [-0.100294, 6.137827, 0.0], [-2.811009, -1.439637, 7.123829]], "pbc": [true, true, true], "volume": 260.11109935431296}, "properties": {}, "sites": [{"abc": [0.086724, 0.72086, 0.688259], "label": "Ni", "properties": {"magmom": 0.015}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [-1.4910947972149997, 3.4336708492369996, 4.903039423710999]}, {"abc": [0.186443, 0.396955, 0.886177], "label": "Ni", "properties": {"magmom": -0.01}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [-1.4217480665459996, 1.1606679190359996, 6.312973411733]}, {"abc": [0.4029, 0.811321, 0.312967], "label": "Ni", "properties": {"magmom": -0.009}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [1.4356554930229999, 4.529189066488, 2.229523390643]}, {"abc": [0.5971, 0.188679, 0.687033], "label": "Ni", "properties": {"magmom": -0.009}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [1.601860506977, 0.16900093351199996, 4.894305609357]}, {"abc": [0.5, 0.5, 0.5], "label": "Ni", "properties": {"magmom": 0.011}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [1.5187580000000003, 2.3490949999999997, 3.5619145]}, {"abc": [0.684114, 0.896146, 0.900738], "label": "Ni", "properties": {"magmom": 0.008}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [1.4478096698000007, 4.203653362636, 6.4167034858020005]}, {"abc": [0.813557, 0.603045, 0.113823], "label": "Ni", "properties": {"magmom": -0.01}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [4.459264066546, 3.537522080964, 0.8108555882669999]}, {"abc": [0.913276, 0.27914, 0.311741], "label": "Ni", "properties": {"magmom": 0.015}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [4.528610797215, 1.2645191507629998, 2.220789576289]}, {"abc": [0.315886, 0.103854, 0.099262], "label": "Ni", "properties": {"magmom": 0.008}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [1.5897063302, 0.4945366373639999, 0.707125514198]}, {"abc": [0.476716, 0.546897, 0.801311], "label": "S", "properties": {"magmom": 0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [0.5285542778870003, 2.2031622087119995, 5.708402539819]}, {"abc": [0.710885, 0.847589, 0.608545], "label": "S", "properties": {"magmom": 0.001}, "species": [{"element": "S", "occu": 1.0}], "xyz": [2.433292631744, 4.326270750938001, 4.335170518805]}, {"abc": [0.877093, 0.364164, 0.596803], "label": "S", "properties": {"magmom": 0.001}, "species": [{"element": "S", "occu": 1.0}], "xyz": [3.5035254347240006, 1.375995951117, 4.251522518687]}, {"abc": [0.313296, 0.052062, 0.797754], "label": "S", "properties": {"magmom": 0.001}, "species": [{"element": "S", "occu": 1.0}], "xyz": [-0.38397398258999993, -0.828928626024, 5.683063080066]}, {"abc": [0.122907, 0.635836, 0.403197], "label": "S", "properties": {"magmom": 0.001}, "species": [{"element": "S", "occu": 1.0}], "xyz": [-0.466009434724, 3.3221940488829995, 2.872306481313]}, {"abc": [0.082011, 0.751911, 0.996803], "label": "S", "properties": {"magmom": -0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [-2.3895657710519997, 3.180065156886, 7.101054118686999]}, {"abc": [0.289115, 0.152411, 0.391455], "label": "S", "properties": {"magmom": 0.001}, "species": [{"element": "S", "occu": 1.0}], "xyz": [0.6042233682560003, 0.3719192490619998, 2.7886584811949997]}, {"abc": [0.523284, 0.453103, 0.198689], "label": "S", "properties": {"magmom": 0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [2.508961722113, 2.495027791288, 1.415426460181]}, {"abc": [0.686704, 0.947938, 0.202246], "label": "S", "properties": {"magmom": 0.001}, "species": [{"element": "S", "occu": 1.0}], "xyz": [3.4214899825900007, 5.5271186260239995, 1.440765919934]}, {"abc": [0.917989, 0.248089, 0.003197], "label": "S", "properties": {"magmom": -0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [5.427081771052, 1.518124843114, 0.022774881313]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Triclinic", "hall": "-P 1", "number": 2, "point_group": "-1", "symbol": "P-1", "symprec": 0.1, "version": "2.7.0"}}}
	{"cif": "# generated using pymatgen\ndata_Ni9S8\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.20107620\n_cell_length_b 7.20107620\n_cell_length_c 9.31389900\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 79.43211976\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ni9S8\n_chemical_formula_sum 'Ni18 S16'\n_cell_volume 474.78477469\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ni Ni0 1 0.71375141 0.46154005 0.37325785 1.0\n Ni Ni1 1 0.28624859 0.53845995 0.37325785 1.0\n Ni Ni2 1 0.53845995 0.28624859 0.62674215 1.0\n Ni Ni3 1 0.46154005 0.71375141 0.62674215 1.0\n Ni Ni4 1 0.50000100 0.50000100 0.00000000 1.0\n Ni Ni5 1 -0.00000000 -0.00000000 0.21439831 1.0\n Ni Ni6 1 -0.00000000 -0.00000000 0.78560169 1.0\n Ni Ni7 1 0.22207887 0.77792313 0.00000000 1.0\n Ni Ni8 1 0.77792313 0.22207887 0.00000000 1.0\n Ni Ni9 1 -0.00000000 -0.00000000 0.50000100 1.0\n Ni Ni10 1 0.05680171 0.30909105 0.12166744 1.0\n Ni Ni11 1 0.94319729 0.69090895 0.12166744 1.0\n Ni Ni12 1 0.69090895 0.94319729 0.87833256 1.0\n Ni Ni13 1 0.30909105 0.05680171 0.87833256 1.0\n Ni Ni14 1 0.50000000 0.00000100 0.26957728 1.0\n Ni Ni15 1 0.00000100 0.50000000 0.73042372 1.0\n Ni Ni16 1 0.23650909 0.23650909 0.50000100 1.0\n Ni Ni17 1 0.76349091 0.76349091 0.50000100 1.0\n S S18 1 0.73000107 0.96714834 0.11941889 1.0\n S S19 1 0.26999893 0.03285166 0.11941889 1.0\n S S20 1 0.03285166 0.26999893 0.88058211 1.0\n S S21 1 0.96714834 0.73000107 0.88058211 1.0\n S S22 1 0.98298426 0.24761292 0.36045016 1.0\n S S23 1 0.01701674 0.75238708 0.36045016 1.0\n S S24 1 0.75238708 0.01701674 0.63954884 1.0\n S S25 1 0.24761292 0.98298426 0.63954884 1.0\n S S26 1 0.74874783 0.48415357 0.13424173 1.0\n S S27 1 0.25125217 0.51584543 0.13424173 1.0\n S S28 1 0.51584543 0.25125217 0.86575827 1.0\n S S29 1 0.48415357 0.74874783 0.86575827 1.0\n S S30 1 0.49838185 0.25929443 0.38630911 1.0\n S S31 1 0.50161715 0.74070457 0.38630911 1.0\n S S32 1 0.74070457 0.50161715 0.61369089 1.0\n S S33 1 0.25929443 0.49838185 0.61369089 1.0\n", "composition": {"Ni": 18.0, "S": 16.0}, "description": "", "elements": ["Ni", "S"], "formula": "Ni9S8", "identifiers": {"materials_project_id": "mp-976920"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 5.489332032175668, "energy_above_hull": 0.0, "formation_energy_per_atom": -0.6109804505882337, "is_stable": true, "ordering": "Unknown", "theoretical": true, "total_magnetization": 3.5e-06, "volume": 474.7847746905604}, "record_id": "mp-976920", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 7.201076202198635, "alpha": 90.0, "b": 7.201076202198635, "beta": 90.0, "c": 9.313899, "gamma": 79.43211976109437, "matrix": [[4.60136854, 5.53921529, 0.0], [-4.60136854, 5.53921529, 0.0], [0.0, 0.0, 9.313899]], "pbc": [true, true, true], "volume": 474.7847746905604}, "properties": {}, "sites": [{"abc": [0.71375141, 0.46154005, 0.37325785], "label": "Ni", "properties": {}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [1.1605174173346144, 6.510192425438422, 3.47648591585715]}, {"abc": [0.28624859, 0.53845995, 0.37325785], "label": "Ni", "properties": {}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [-1.1605174173346144, 4.568238154561577, 3.47648591585715]}, {"abc": [0.53845995, 0.28624859, 0.62674215], "label": "Ni", "properties": {}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [1.1605174173346144, 4.568238154561577, 5.83741308414285]}, {"abc": [0.46154005, 0.71375141, 0.62674215], "label": "Ni", "properties": {}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [-1.1605174173346144, 6.510192425438422, 5.83741308414285]}, {"abc": [0.500001, 0.500001, 0.0], "label": "Ni", "properties": {}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [0.0, 5.53922636843058, 0.0]}, {"abc": [-0.0, -0.0, 0.21439831], "label": "Ni", "properties": {}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [0.0, 0.0, 1.9968842051106899]}, {"abc": [-0.0, -0.0, 0.78560169], "label": "Ni", "properties": {}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [0.0, 0.0, 7.317014794889309]}, {"abc": [0.22207887, 0.77792313, 0.0], "label": "Ni", "properties": {}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [-2.5576442911035806, 5.53922636843058, 0.0]}, {"abc": [0.77792313, 0.22207887, 0.0], "label": "Ni", "properties": {}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [2.5576442911035806, 5.53922636843058, 0.0]}, {"abc": [-0.0, -0.0, 0.500001], "label": "Ni", "properties": {}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [0.0, 0.0, 4.656958813899]}, {"abc": [0.05680171, 0.30909105, 0.12166744], "label": "Ni", "properties": {}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [-1.1608762320533634, 2.0267587706923003, 1.1331982477485598]}, {"abc": [0.94319729, 0.69090895, 0.12166744], "label": "Ni", "properties": {}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [1.1608716306848237, 9.051666270092408, 1.1331982477485598]}, {"abc": [0.69090895, 0.94319729, 0.87833256], "label": "Ni", "properties": {}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [-1.1608716306848237, 9.051666270092408, 8.18070075225144]}, {"abc": [0.30909105, 0.05680171, 0.87833256], "label": "Ni", "properties": {}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [1.1608762320533634, 2.0267587706923003, 8.18070075225144]}, {"abc": [0.5, 1e-06, 0.26957728], "label": "Ni", "properties": {}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [2.30067966863146, 2.76961318421529, 2.5108155586147194]}, {"abc": [1e-06, 0.5, 0.73042372], "label": "Ni", "properties": {}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [-2.30067966863146, 2.76961318421529, 6.803092755284279]}, {"abc": [0.23650909, 0.23650909, 0.500001], "label": "Ni", "properties": {}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [0.0, 2.620149535103972, 4.656958813899]}, {"abc": [0.76349091, 0.76349091, 0.500001], "label": "Ni", "properties": {}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [0.0, 8.458281044896028, 4.656958813899]}, {"abc": [0.73000107, 0.96714834, 0.11941889], "label": "S", "properties": {}, "species": [{"element": "S", "occu": 1.0}], "xyz": [-1.0912019875248862, 9.400875961286477, 1.1122554801521098]}, {"abc": [0.26999893, 0.03285166, 0.11941889], "label": "S", "properties": {}, "species": [{"element": "S", "occu": 1.0}], "xyz": [1.091201987524886, 1.677554618713521, 1.1122554801521098]}, {"abc": [0.03285166, 0.26999893, 0.88058211], "label": "S", "properties": {}, "species": [{"element": "S", "occu": 1.0}], "xyz": [-1.091201987524886, 1.677554618713521, 8.20165283374689]}, {"abc": [0.96714834, 0.73000107, 0.88058211], "label": "S", "properties": {}, "species": [{"element": "S", "occu": 1.0}], "xyz": [1.0912019875248862, 9.400875961286477, 8.20165283374689]}, {"abc": [0.98298426, 0.24761292, 0.36045016], "label": "S", "properties": {}, "species": [{"element": "S", "occu": 1.0}], "xyz": [3.3837145490936447, 6.816542715286882, 3.35719638477384]}, {"abc": [0.01701674, 0.75238708, 0.36045016], "label": "S", "properties": {}, "species": [{"element": "S", "occu": 1.0}], "xyz": [-3.383709947725104, 4.261893403928407, 3.35719638477384]}, {"abc": [0.75238708, 0.01701674, 0.63954884], "label": "S", "properties": {}, "species": [{"element": "S", "occu": 1.0}], "xyz": [3.383709947725104, 4.261893403928407, 5.956693301327159]}, {"abc": [0.24761292, 0.98298426, 0.63954884], "label": "S", "properties": {}, "species": [{"element": "S", "occu": 1.0}], "xyz": [-3.3837145490936447, 6.816542715286882, 5.956693301327159]}, {"abc": [0.74874783, 0.48415357, 0.13424173], "label": "S", "properties": {}, "species": [{"element": "S", "occu": 1.0}], "xyz": [1.2174957038285803, 6.829306285942406, 1.25031391480527]}, {"abc": [0.25125217, 0.51584543, 0.13424173], "label": "S", "properties": {}, "species": [{"element": "S", "occu": 1.0}], "xyz": [-1.2174911024600406, 4.249118754842304, 1.25031391480527]}, {"abc": [0.51584543, 0.25125217, 0.86575827], "label": "S", "properties": {}, "species": [{"element": "S", "occu": 1.0}], "xyz": [1.2174911024600406, 4.249118754842304, 8.06358508519473]}, {"abc": [0.48415357, 0.74874783, 0.86575827], "label": "S", "properties": {}, "species": [{"element": "S", "occu": 1.0}], "xyz": [-1.2174957038285803, 6.829306285942406, 8.06358508519473]}, {"abc": [0.49838185, 0.25929443, 0.38630911], "label": "S", "properties": {}, "species": [{"element": "S", "occu": 1.0}], "xyz": [1.1001293326977668, 4.196932035046322, 3.5980440333198898]}, {"abc": [0.50161715, 0.74070457, 0.38630911], "label": "S", "properties": {}, "species": [{"element": "S", "occu": 1.0}], "xyz": [-1.100129332697767, 6.881487466523098, 3.5980440333198898]}, {"abc": [0.74070457, 0.50161715, 0.61369089], "label": "S", "properties": {}, "species": [{"element": "S", "occu": 1.0}], "xyz": [1.100129332697767, 6.881487466523098, 5.7158549666801095]}, {"abc": [0.25929443, 0.49838185, 0.61369089], "label": "S", "properties": {}, "species": [{"element": "S", "occu": 1.0}], "xyz": [-1.1001293326977668, 4.196932035046322, 5.7158549666801095]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Orthorhombic", "hall": "C 2 2", "number": 21, "point_group": "222", "symbol": "C222", "symprec": 0.1, "version": "2.7.0"}}}
	{"cif": "# generated using pymatgen\ndata_Ni9S8\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 9.54609900\n_cell_length_b 9.54609900\n_cell_length_c 12.97223143\n_cell_angle_alpha 111.58884702\n_cell_angle_beta 111.58884702\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ni9S8\n_chemical_formula_sum 'Ni36 S32'\n_cell_volume 1009.48607066\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ni Ni0 1 0.48403700 0.74880600 0.50272900 1.0\n Ni Ni1 1 0.76596300 0.99607600 0.99727100 1.0\n Ni Ni2 1 0.01869200 0.75392400 0.50272900 1.0\n Ni Ni3 1 0.23130800 0.00119400 0.99727100 1.0\n Ni Ni4 1 0.25119400 0.98130800 0.49727100 1.0\n Ni Ni5 1 0.99880600 0.23403700 0.00272900 1.0\n Ni Ni6 1 0.24607600 0.51596300 0.49727100 1.0\n Ni Ni7 1 0.00392400 0.76869200 0.00272900 1.0\n Ni Ni8 1 0.75336900 0.75336900 0.50673800 1.0\n Ni Ni9 1 0.49663100 0.99663100 0.99326200 1.0\n Ni Ni10 1 0.24663100 0.24663100 0.49326200 1.0\n Ni Ni11 1 0.00336900 0.50336900 0.00673800 1.0\n Ni Ni12 1 0.41625100 0.37500000 0.25000000 1.0\n Ni Ni13 1 0.83374900 0.87500000 0.25000000 1.0\n Ni Ni14 1 0.62500000 0.16625100 0.75000000 1.0\n Ni Ni15 1 0.12500000 0.58374900 0.75000000 1.0\n Ni Ni16 1 0.88422100 0.38422100 0.76844200 1.0\n Ni Ni17 1 0.36577900 0.36577900 0.73155800 1.0\n Ni Ni18 1 0.61577900 0.11577900 0.23155800 1.0\n Ni Ni19 1 0.63422100 0.63422100 0.26844200 1.0\n Ni Ni20 1 0.23603200 0.74309800 0.67839800 1.0\n Ni Ni21 1 0.01396800 0.81470000 0.82160200 1.0\n Ni Ni22 1 0.44236700 0.93530000 0.67839800 1.0\n Ni Ni23 1 0.80763300 0.00690200 0.82160200 1.0\n Ni Ni24 1 0.25690200 0.55763300 0.32160200 1.0\n Ni Ni25 1 0.99309800 0.98603200 0.17839800 1.0\n Ni Ni26 1 0.06470000 0.76396800 0.32160200 1.0\n Ni Ni27 1 0.18530000 0.19236700 0.17839800 1.0\n Ni Ni28 1 0.59405900 0.32919000 0.42266500 1.0\n Ni Ni29 1 0.65594100 0.65652500 0.07733500 1.0\n Ni Ni30 1 0.82860600 0.09347500 0.42266500 1.0\n Ni Ni31 1 0.42139400 0.42081000 0.07733500 1.0\n Ni Ni32 1 0.67081000 0.17139400 0.57733500 1.0\n Ni Ni33 1 0.57919000 0.34405900 0.92266500 1.0\n Ni Ni34 1 0.90652500 0.40594100 0.57733500 1.0\n Ni Ni35 1 0.34347500 0.57860600 0.92266500 1.0\n S S36 1 0.57476700 0.56263000 0.39981700 1.0\n S S37 1 0.67523300 0.91281400 0.10018300 1.0\n S S38 1 0.82505000 0.83718600 0.39981700 1.0\n S S39 1 0.42495000 0.18737000 0.10018300 1.0\n S S40 1 0.43737000 0.17495000 0.60018300 1.0\n S S41 1 0.81263000 0.32476700 0.89981700 1.0\n S S42 1 0.16281400 0.42523300 0.60018300 1.0\n S S43 1 0.08718600 0.57505000 0.89981700 1.0\n S S44 1 0.67710300 0.94747500 0.62288400 1.0\n S S45 1 0.57289700 0.07459100 0.87711600 1.0\n S S46 1 0.94578200 0.67540900 0.62288400 1.0\n S S47 1 0.30421800 0.80252500 0.87711600 1.0\n S S48 1 0.05252500 0.05421800 0.37711600 1.0\n S S49 1 0.19747500 0.42710300 0.12288400 1.0\n S S50 1 0.32459100 0.32289700 0.37711600 1.0\n S S51 1 0.92540900 0.69578200 0.12288400 1.0\n S S52 1 0.44423400 0.69024800 0.64084800 1.0\n S S53 1 0.80576600 0.79940000 0.85915200 1.0\n S S54 1 0.19661400 0.95060000 0.64084800 1.0\n S S55 1 0.05338600 0.05975200 0.85915200 1.0\n S S56 1 0.30975200 0.80338600 0.35915200 1.0\n S S57 1 0.94024800 0.19423400 0.14084800 1.0\n S S58 1 0.04940000 0.55576600 0.35915200 1.0\n S S59 1 0.20060000 0.94661400 0.14084800 1.0\n S S60 1 0.69916100 0.42864600 0.62551800 1.0\n S S61 1 0.55083900 0.55312800 0.87448200 1.0\n S S62 1 0.92635700 0.19687200 0.62551800 1.0\n S S63 1 0.32364300 0.32135400 0.87448200 1.0\n S S64 1 0.57135400 0.07364300 0.37448200 1.0\n S S65 1 0.67864600 0.44916100 0.12551800 1.0\n S S66 1 0.80312800 0.30083900 0.37448200 1.0\n S S67 1 0.44687200 0.67635700 0.12551800 1.0\n", "composition": {"Ni": 36.0, "S": 32.0}, "description": "", "elements": ["Ni", "S"], "formula": "Ni9S8", "identifiers": {"materials_project_id": "mp-1202035"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 5.16352101896137, "energy_above_hull": 0.10229054588235176, "formation_energy_per_atom": -0.5086899047058817, "is_stable": false, "ordering": "NM", "theoretical": false, "total_magnetization": 0.0295407, "volume": 1009.4860706589867}, "record_id": "mp-1202035", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 9.546099, "alpha": 111.58884702003827, "b": 9.546099, "beta": 111.58884702003827, "c": 12.972231430908215, "gamma": 90.0, "matrix": [[9.546099, 0.0, 0.0], [0.0, 9.546099, 0.0], [-4.773049, -4.773049, 11.077671]], "pbc": [true, true, true], "volume": 1009.4860706589867}, "properties": {}, "sites": [{"abc": [0.484037, 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0.246631, 0.493262], "label": "Ni", "properties": {"magmom": 0.0}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [2.4663100006705463e-07, 2.4663100006705463e-07, 5.464194152802]}, {"abc": [0.003369, 0.503369, 0.006738], "label": "Ni", "properties": {"magmom": -0.001}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [3.3689999956454386e-09, 4.773049503368999, 0.074641347198]}, {"abc": [0.416251, 0.375, 0.25], "label": "Ni", "properties": {"magmom": -0.0}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [2.7803110048489996, 2.386524875, 2.76941775]}, {"abc": [0.833749, 0.875, 0.25], "label": "Ni", "properties": {"magmom": -0.0}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [6.765788245151, 7.159574375, 2.76941775]}, {"abc": [0.625, 0.166251, 0.75], "label": "Ni", "properties": {"magmom": 0.0}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [2.3865251249999995, -1.992738245151, 8.30825325]}, {"abc": [0.125, 0.583749, 0.75], "label": "Ni", "properties": {"magmom": 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[0.925409, 0.695782, 0.122884], "label": "S", "properties": {"magmom": -0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [8.247514576175, 6.055472501102, 1.361268523164]}, {"abc": [0.444234, 0.690248, 0.640848], "label": "S", "properties": {"magmom": 0.001}, "species": [{"element": "S", "occu": 1.0}], "xyz": [1.1819028376140004, 3.5303768369999995, 7.099103305008]}, {"abc": [0.805766, 0.7994, 0.859152], "label": "S", "properties": {"magmom": 0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [3.5911474123859994, 3.530376946152, 9.517403194992001]}, {"abc": [0.196614, 0.9506, 0.640848], "label": "S", "properties": {"magmom": 0.001}, "species": [{"element": "S", "occu": 1.0}], "xyz": [-1.181902196766, 6.015722803847999, 7.099103305008]}, {"abc": [0.053386, 0.059752, 0.859152], "label": "S", "properties": {"magmom": 0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [-3.5911465532340006, -3.5303760870000005, 9.517403194992001]}, {"abc": [0.309752, 0.803386, 0.359152], "label": "S", "properties": {"magmom": 0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [1.2426731630000003, 5.954952196766, 3.9785676949920004]}, {"abc": [0.940248, 0.194234, 0.140848], "label": "S", "properties": {"magmom": 0.001}, "species": [{"element": "S", "occu": 1.0}], "xyz": [8.303426086999998, 1.181902587614, 1.560267805008]}, {"abc": [0.0494, 0.555766, 0.359152], "label": "S", "properties": {"magmom": 0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [-1.2426728038480002, 3.591147162385999, 3.9785676949920004]}, {"abc": [0.2006, 0.946614, 0.140848], "label": "S", "properties": {"magmom": 0.001}, "species": [{"element": "S", "occu": 1.0}], "xyz": [1.242673053848, 8.364196553233999, 1.560267805008]}, {"abc": [0.699161, 0.428646, 0.625518], "label": "S", "properties": {"magmom": 0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [3.6886320585570003, 1.1062690875719996, 6.929282608578]}, {"abc": [0.550839, 0.553128, 0.874482], "label": "S", "properties": {"magmom": -0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [1.0844181914429996, 1.1062692120539994, 9.687223891422]}, {"abc": [0.926357, 0.196872, 0.625518], "label": "S", "properties": {"magmom": 0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [5.857467566960999, -1.1062684620540004, 6.929282608578]}, {"abc": [0.323643, 0.321354, 0.874482], "label": "S", "properties": {"magmom": -0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [-1.0844173169609999, -1.1062683375720006, 9.687223891422]}, {"abc": [0.571354, 0.073643, 0.374482], "label": "S", "properties": {"magmom": -0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [3.666780912428, -1.0844175669610001, 4.148388391422]}, {"abc": [0.678646, 0.449161, 0.125518], "label": "S", "properties": {"magmom": 0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [5.879318337571999, 3.688631808556999, 1.390447108578]}, {"abc": [0.803128, 0.300839, 0.374482], "label": "S", "properties": {"magmom": -0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [5.879318462053999, 1.0844179414430002, 4.148388391422]}, {"abc": [0.446872, 0.676357, 0.125518], "label": "S", "properties": {"magmom": 0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [3.6667807879459993, 5.857467316960999, 1.390447108578]}], "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_NiS\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.43867037\n_cell_length_b 3.43867037\n_cell_length_c 5.18158800\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 120.00000708\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NiS\n_chemical_formula_sum 'Ni2 S2'\n_cell_volume 53.06089503\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ni Ni0 1 0.00000000 0.00000000 0.50000000 1.0\n Ni Ni1 1 0.00000000 0.00000000 0.00000000 1.0\n S S2 1 0.66666700 0.33333300 0.25000000 1.0\n S S3 1 0.33333300 0.66666700 0.75000000 1.0\n", "composition": {"Ni": 2.0, "S": 2.0}, "description": "", "elements": ["Ni", "S"], "formula": "NiS", "identifiers": {"materials_project_id": "mp-594"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 5.680562642043633, "energy_above_hull": 0.10474928333333189, "formation_energy_per_atom": -0.5200972712499992, "is_stable": false, "ordering": "NM", "theoretical": false, "total_magnetization": 1.98e-05, "volume": 53.06089503079588}, "record_id": "mp-594", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 3.438670367860374, "alpha": 90.0, "b": 3.438670367860374, "beta": 90.0, "c": 5.181588, "gamma": 120.00000707757461, "matrix": [[-1.719335, -2.977976, 0.0], [-1.719335, 2.977976, 0.0], [0.0, 0.0, -5.181588]], "pbc": [true, true, true], "volume": 53.06089503079588}, "properties": {}, "sites": [{"abc": [0.0, 0.0, 0.5], "label": "Ni", "properties": {"magmom": -0.0}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [0.0, 0.0, -2.590794]}, {"abc": [0.0, 0.0, 0.0], "label": "Ni", "properties": {"magmom": -0.0}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [0.0, 0.0, 0.0]}, {"abc": [0.666667, 0.333333, 0.25], "label": "S", "properties": {"magmom": 0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [-1.719335, -0.992660651984, -1.295397]}, {"abc": [0.333333, 0.666667, 0.75], "label": "S", "properties": {"magmom": 0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [-1.719335, 0.992660651984, -3.8861909999999997]}], "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_NiS\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.58536353\n_cell_length_b 5.58539618\n_cell_length_c 5.58539650\n_cell_angle_alpha 116.60176392\n_cell_angle_beta 116.60061738\n_cell_angle_gamma 116.60062638\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NiS\n_chemical_formula_sum 'Ni3 S3'\n_cell_volume 81.52968414\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ni Ni0 1 0.65965952 0.39687861 0.39687861 1.0\n Ni Ni1 1 0.39687808 0.39685974 0.65963116 1.0\n Ni Ni2 1 0.39687808 0.65963116 0.39685974 1.0\n S S3 1 0.78351199 0.11925663 0.11925663 1.0\n S S4 1 0.11923767 0.11924664 0.78352921 1.0\n S S5 1 0.11923767 0.78352921 0.11924664 1.0\n", "composition": {"Ni": 3.0, "S": 3.0}, "description": "", "elements": ["Ni", "S"], "formula": "NiS", "identifiers": {"materials_project_id": "mp-1547"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 5.545509121634153, "energy_above_hull": 0.014181840833332515, "formation_energy_per_atom": -0.6106647137499989, "is_stable": false, "ordering": "Unknown", "theoretical": false, "total_magnetization": 0.0, "volume": 81.52968414282847}, "record_id": "mp-1547", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 5.585363532377339, "alpha": 116.60176391963667, "b": 5.585396179613542, "beta": 116.60061738020937, "c": 5.585396497651502, "gamma": 116.600626378933, "matrix": [[4.99417527, -0.00022791, -2.50089966], [-4.04927403, 2.9232247, -2.50095735], [-5.754e-05, -0.00028664, 5.58539649]], "pbc": [true, true, true], "volume": 81.52968414282849}, "properties": {}, "sites": [{"abc": [0.65965952, 0.39687861, 0.39687861], "label": "Ni", "properties": {}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [1.687362176473353, 1.1599012513676936, -0.4255943507709681]}, {"abc": [0.39687808, 0.39685974, 0.65963116], "label": "Ni", "properties": {}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [0.37504689842958305, 1.1598306652446628, 1.6992200267530864]}, {"abc": [0.39687808, 0.65963116, 0.39685974], "label": "Ni", "properties": {}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [-0.6889714685351327, 1.9280458914425656, -0.42564265440616644]}, {"abc": [0.78351199, 0.11925663, 0.11925663], "label": "S", "properties": {}, "species": [{"element": "S", "occu": 1.0}], "xyz": [3.4300865674156786, 0.34840117251669694, -1.5916450521204255]}, {"abc": [0.11923767, 0.11924664, 0.78352921], "label": "S", "properties": {}, "species": [{"element": "S", "occu": 1.0}], "xyz": [0.11258641597891828, 0.34833295716988394, 3.7798890902134765]}, {"abc": [0.11923767, 0.78352921, 0.11924664], "label": "S", "properties": {}, "species": [{"element": "S", "occu": 1.0}], "xyz": [-2.577237520484661, 2.2903705835292274, -1.591734820551092]}], "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_NiS2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.68771469\n_cell_length_b 5.67707152\n_cell_length_c 5.69832572\n_cell_angle_alpha 89.99515038\n_cell_angle_beta 89.99884575\n_cell_angle_gamma 89.99929982\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NiS2\n_chemical_formula_sum 'Ni4 S8'\n_cell_volume 183.99644723\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ni Ni0 1 0.99532253 0.99615300 0.00232314 1.0\n Ni Ni1 1 0.49564842 0.49578605 0.00265373 1.0\n Ni Ni2 1 0.99576008 0.49625476 0.50248187 1.0\n Ni Ni3 1 0.49543136 0.99606467 0.50246500 1.0\n S S4 1 0.60043684 0.10004381 0.89633421 1.0\n S S5 1 0.89068918 0.60021886 0.10868501 1.0\n S S6 1 0.60075191 0.60018153 0.60881979 1.0\n S S7 1 0.89053676 0.10040757 0.39618316 1.0\n S S8 1 0.39043709 0.89173723 0.10866171 1.0\n S S9 1 0.10070170 0.39205293 0.89632701 1.0\n S S10 1 0.39079489 0.39194457 0.39652284 1.0\n S S11 1 0.10048926 0.89215400 0.60854553 1.0\n", "composition": {"Ni": 4.0, "S": 8.0}, "description": "", "elements": ["Ni", "S"], "formula": "NiS2", "identifiers": {"materials_project_id": "mp-2282"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 4.433847660581616, "energy_above_hull": 0.015161365833333385, "formation_energy_per_atom": -0.5763651724999997, "is_stable": false, "ordering": "Unknown", "theoretical": false, "total_magnetization": 1.48e-05, "volume": 183.99644723096765}, "record_id": "mp-2282", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 5.687714690733354, "alpha": 89.99515038215644, "b": 5.67707152289241, "beta": 89.99884574776115, "c": 5.698325721070939, "gamma": 89.99929981993087, "matrix": [[-7.356e-05, 5.68771469, 5.414e-05], [0.00018057, 1.534e-05, 5.67707152], [5.69832571, 0.00018849, 0.00030107]], "pbc": [true, true, true], "volume": 183.99644723096765}, "properties": {}, "sites": [{"abc": [0.99532253, 0.996153, 0.00232314], "label": "Ni", "properties": {}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [0.0133446678118326, 5.661126294044644, 5.655286412052095]}, {"abc": [0.49564842, 0.49578605, 0.00265373], "label": "Ni", "properties": {}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [0.0151748820756716, 2.819114905068864, 2.8146404978322455]}, {"abc": [0.99576008, 0.49625476, 0.50248187], "label": "Ni", "properties": {}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [2.8633217192404063, 5.66370156008727, 2.8174789573277677]}, {"abc": [0.49543136, 0.99606467, 0.502465], "label": "Ni", "properties": {}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [2.8633526433417704, 2.817982213418566, 5.654908469926579]}, {"abc": [0.60043684, 0.10004381, 0.89633421], "label": "S", "properties": {}, "species": [{"element": "S", "occu": 1.0}], "xyz": [5.107578170372361, 3.4152839199924676, 0.5682582314944136]}, {"abc": [0.89068918, 0.60021886, 0.10868501], "label": "S", "properties": {}, "species": [{"element": "S", "occu": 1.0}], "xyz": [0.6193654491980765, 5.066015626704901, 3.407566339581033]}, {"abc": [0.60075191, 0.60018153, 0.60881979], "label": "S", "properties": {}, "species": [{"element": "S", "occu": 1.0}], "xyz": [3.4693176455821733, 3.417029426779445, 3.407489292875608]}, {"abc": [0.89053676, 0.10040757, 0.39618316], "label": "S", "properties": {}, "species": [{"element": "S", "occu": 1.0}], "xyz": [2.257533309207893, 5.065195228652957, 0.570188448563574]}, {"abc": [0.39043709, 0.89173723, 0.10866171], "label": "S", "properties": {}, "species": [{"element": "S", "occu": 1.0}], "xyz": [0.6193221162248448, 2.220728933208678, 5.062509884801773]}, {"abc": [0.1007017, 0.39205293, 0.89632701], "label": "S", "properties": {}, "species": [{"element": "S", "occu": 1.0}], "xyz": [5.1076266310309455, 0.5729375011680341, 2.2259878323984923]}, {"abc": [0.39079489, 0.39194457, 0.39652284], "label": "S", "properties": {}, "species": [{"element": "S", "occu": 1.0}], "xyz": [2.2595583203331127, 2.2228105896497494, 2.22523789453243]}, {"abc": [0.10048926, 0.892154, 0.60854553], "label": "S", "properties": {}, "species": [{"element": "S", "occu": 1.0}], "xyz": [3.4678443435623905, 0.5716826306785392, 5.065010720145333]}], "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_NiS2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.02588276\n_cell_length_b 4.02588276\n_cell_length_c 4.02588276\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 NiS2\n_chemical_formula_sum 'Ni1 S2'\n_cell_volume 46.13902071\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ni Ni0 1 0.00000000 0.00000000 0.00000000 1.0\n S S1 1 0.25000000 0.25000000 0.25000000 1.0\n S S2 1 0.75000000 0.75000000 0.75000000 1.0\n", "composition": {"Ni": 1.0, "S": 2.0}, "description": "", "elements": ["Ni", "S"], "formula": "NiS2", "identifiers": {"materials_project_id": "mp-849053"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 4.420402755828714, "energy_above_hull": 0.467331043333334, "formation_energy_per_atom": -0.1241954949999992, "is_stable": false, "ordering": "FM", "theoretical": true, "total_magnetization": 0.5714737, "volume": 46.13902070544535}, "record_id": "mp-849053", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 4.0258827602007985, "alpha": 60.00000000000001, "b": 4.0258827602007985, "beta": 60.00000000000001, "c": 4.0258827602007985, "gamma": 60.00000000000001, "matrix": [[0.0, 2.846729, 2.846729], [2.846729, 0.0, 2.846729], [2.846729, 2.846729, 0.0]], "pbc": [true, true, true], "volume": 46.13902070544535}, "properties": {}, "sites": [{"abc": [0.0, 0.0, 0.0], "label": "Ni", "properties": {"magmom": 0.426}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [0.0, 0.0, 0.0]}, {"abc": [0.25, 0.25, 0.25], "label": "S", "properties": {"magmom": 0.055}, "species": [{"element": "S", "occu": 1.0}], "xyz": [1.4233645, 1.4233645, 1.4233645]}, {"abc": [0.75, 0.75, 0.75], "label": "S", "properties": {"magmom": 0.055}, "species": [{"element": "S", "occu": 1.0}], "xyz": [4.2700935, 4.2700935, 4.2700935]}], "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_NiS2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.56422082\n_cell_length_b 4.61226221\n_cell_length_c 5.70340001\n_cell_angle_alpha 90.00100241\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NiS2\n_chemical_formula_sum 'Ni2 S4'\n_cell_volume 93.75888285\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ni Ni0 1 0.50000000 0.50000000 0.50000000 1.0\n Ni Ni1 1 -0.00000000 -0.00000000 -0.00000000 1.0\n S S2 1 0.50000000 0.32050009 0.89002037 1.0\n S S3 1 0.00000000 0.17950532 0.39003078 1.0\n S S4 1 -0.00000000 0.82049468 0.60996922 1.0\n S S5 1 0.50000000 0.67949991 0.10997963 1.0\n", "composition": {"Ni": 2.0, "S": 4.0}, "description": "", "elements": ["Ni", "S"], "formula": "NiS2", "identifiers": {"materials_project_id": "mp-849059"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 4.350586271603416, "energy_above_hull": 0.021258213333333664, "formation_energy_per_atom": -0.5702683249999995, "is_stable": false, "ordering": "Unknown", "theoretical": true, "total_magnetization": 2.3e-05, "volume": 93.75888284703359}, "record_id": "mp-849059", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 3.56422082, "alpha": 90.00100241047741, "b": 4.612262210122824, "beta": 90.0, "c": 5.703400010296542, "gamma": 90.0, "matrix": [[0.0, 0.0, 3.56422082], [4.61226221, -3.366e-05, 0.0], [-5.816e-05, 5.70340001, 0.0]], "pbc": [true, true, true], "volume": 93.75888284703359}, "properties": {}, "sites": [{"abc": [0.5, 0.5, 0.5], "label": "Ni", "properties": {}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [2.306102025, 2.8516831750000002, 1.78211041]}, {"abc": [-0.0, -0.0, -0.0], "label": "Ni", "properties": {}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [0.0, 0.0, 0.0]}, {"abc": [0.5, 0.32050009, 0.89002037], "label": "S", "properties": {}, "species": [{"element": "S", "occu": 1.0}], "xyz": [1.4781786898238798, 5.076131399125174, 1.78211041]}, {"abc": [0.0, 0.17950532, 0.39003078], "label": "S", "properties": {}, "species": [{"element": "S", "occu": 1.0}], "xyz": [0.8279029197397924, 2.224495512403237, 0.0]}, {"abc": [-0.0, 0.82049468, 0.60996922], "label": "S", "properties": {}, "species": [{"element": "S", "occu": 1.0}], "xyz": [3.7843011302602076, 3.478870837596763, 0.0]}, {"abc": [0.5, 0.67949991, 0.10997963], "label": "S", "properties": {}, "species": [{"element": "S", "occu": 1.0}], "xyz": [3.13402536017612, 0.6272349508748257, 1.78211041]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Orthorhombic", "hall": "-P 2 2n", "number": 58, "point_group": "mmm", "symbol": "Pnnm", "symprec": 0.1, "version": "2.7.0"}}}
	{"cif": "# generated using pymatgen\ndata_NiS2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.35995630\n_cell_length_b 4.35995630\n_cell_length_c 2.56763600\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 120.00000453\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NiS2\n_chemical_formula_sum 'Ni1 S2'\n_cell_volume 42.26961969\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ni Ni0 1 0.00000000 0.00000000 0.00000000 1.0\n S S1 1 0.33333300 0.66666700 0.50000000 1.0\n S S2 1 0.66666700 0.33333300 0.50000000 1.0\n", "composition": {"Ni": 1.0, "S": 2.0}, "description": "", "elements": ["Ni", "S"], "formula": "NiS2", "identifiers": {"materials_project_id": "mp-849075"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 4.825050610028232, "energy_above_hull": 1.1039987066666672, "formation_energy_per_atom": 0.5124721683333343, "is_stable": false, "ordering": "NM", "theoretical": true, "total_magnetization": 0.0002832, "volume": 42.269619691387085}, "record_id": "mp-849075", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 4.359956298447612, "alpha": 90.0, "b": 4.359956298447612, "beta": 90.0, "c": 2.567636, "gamma": 120.00000452874603, "matrix": [[2.179978, -3.775833, 0.0], [2.179978, 3.775833, 0.0], [0.0, 0.0, 2.567636]], "pbc": [true, true, true], "volume": 42.269619691387085}, "properties": {}, "sites": [{"abc": [0.0, 0.0, 0.0], "label": "Ni", "properties": {"magmom": 0.0}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [0.0, 0.0, 0.0]}, {"abc": [0.333333, 0.666667, 0.5], "label": "S", "properties": {"magmom": 0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [2.179978, 1.258613517222, 1.283818]}, {"abc": [0.666667, 0.333333, 0.5], "label": "S", "properties": {"magmom": 0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [2.179978, -1.258613517222, 1.283818]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Hexagonal", "hall": "-P 6 2", "number": 191, "point_group": "6/mmm", "symbol": "P6/mmm", "symprec": 0.1, "version": "2.7.0"}}}
	{"cif": "# generated using pymatgen\ndata_NiS2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.51625821\n_cell_length_b 3.51625821\n_cell_length_c 9.98463300\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 120.00000400\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NiS2\n_chemical_formula_sum 'Ni2 S4'\n_cell_volume 106.91145489\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ni Ni0 1 0.33333300 0.66666700 0.25000000 1.0\n Ni Ni1 1 0.66666700 0.33333300 0.75000000 1.0\n S S2 1 0.66666700 0.33333300 0.14266300 1.0\n S S3 1 0.66666700 0.33333300 0.35733700 1.0\n S S4 1 0.33333300 0.66666700 0.64266300 1.0\n S S5 1 0.33333300 0.66666700 0.85733700 1.0\n", "composition": {"Ni": 2.0, "S": 4.0}, "description": "", "elements": ["Ni", "S"], "formula": "NiS2", "identifiers": {"materials_project_id": "mp-849079"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 3.815363928763773, "energy_above_hull": 0.19187747333333416, "formation_energy_per_atom": -0.399649064999999, "is_stable": false, "ordering": "NM", "theoretical": true, "total_magnetization": 0.0046529, "volume": 106.91145488900824}, "record_id": "mp-849079", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 3.516258212816857, "alpha": 90.0, "b": 3.516258212816857, "beta": 90.0, "c": 9.984633, "gamma": 120.00000400421384, "matrix": [[1.758129, -3.045169, 0.0], [1.758129, 3.045169, 0.0], [0.0, 0.0, 9.984633]], "pbc": [true, true, true], "volume": 106.91145488900824}, "properties": {}, "sites": [{"abc": [0.333333, 0.666667, 0.25], "label": "Ni", "properties": {"magmom": -0.001}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [1.758129, 1.015058363446, 2.49615825]}, {"abc": [0.666667, 0.333333, 0.75], "label": "Ni", "properties": {"magmom": -0.001}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [1.758129, -1.015058363446, 7.48847475]}, {"abc": [0.666667, 0.333333, 0.142663], "label": "S", "properties": {"magmom": -0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [1.758129, -1.015058363446, 1.4244376976790003]}, {"abc": [0.666667, 0.333333, 0.357337], "label": "S", "properties": {"magmom": -0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [1.758129, -1.015058363446, 3.567878802321]}, {"abc": [0.333333, 0.666667, 0.642663], "label": "S", "properties": {"magmom": -0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [1.758129, 1.015058363446, 6.416754197679]}, {"abc": [0.333333, 0.666667, 0.857337], "label": "S", "properties": {"magmom": -0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [1.758129, 1.015058363446, 8.560195302321]}], "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_NiS2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.22275400\n_cell_length_b 3.22275400\n_cell_length_c 10.14978600\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 NiS2\n_chemical_formula_sum 'Ni2 S4'\n_cell_volume 105.41713231\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ni Ni0 1 0.50000000 0.00000000 0.42680700 1.0\n Ni Ni1 1 0.00000000 0.50000000 0.57319300 1.0\n S S2 1 0.00000000 0.00000000 0.00000000 1.0\n S S3 1 0.50000000 0.00000000 0.64542500 1.0\n S S4 1 0.00000000 0.50000000 0.35457500 1.0\n S S5 1 0.50000000 0.50000000 0.00000000 1.0\n", "composition": {"Ni": 2.0, "S": 4.0}, "description": "", "elements": ["Ni", "S"], "formula": "NiS2", "identifiers": {"materials_project_id": "mp-849092"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 3.869447969304306, "energy_above_hull": 0.30560207666666717, "formation_energy_per_atom": -0.285924461666666, "is_stable": false, "ordering": "NM", "theoretical": true, "total_magnetization": 0.1848436, "volume": 105.41713231216168}, "record_id": "mp-849092", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 3.222754, "alpha": 90.0, "b": 3.222754, "beta": 90.0, "c": 10.149786, "gamma": 90.0, "matrix": [[3.222754, 0.0, 0.0], [0.0, 3.222754, 0.0], [0.0, 0.0, 10.149786]], "pbc": [true, true, true], "volume": 105.41713231216168}, "properties": {}, "sites": [{"abc": [0.5, 0.0, 0.426807], "label": "Ni", "properties": {"magmom": 0.03}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [1.611377, 0.0, 4.331999713302]}, {"abc": [0.0, 0.5, 0.573193], "label": "Ni", "properties": {"magmom": 0.03}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [0.0, 1.611377, 5.8177862866979995]}, {"abc": [0.0, 0.0, 0.0], "label": "S", "properties": {"magmom": 0.008}, "species": [{"element": "S", "occu": 1.0}], "xyz": [0.0, 0.0, 0.0]}, {"abc": [0.5, 0.0, 0.645425], "label": "S", "properties": {"magmom": 0.004}, "species": [{"element": "S", "occu": 1.0}], "xyz": [1.611377, 0.0, 6.550925629050001]}, {"abc": [0.0, 0.5, 0.354575], "label": "S", "properties": {"magmom": 0.004}, "species": [{"element": "S", "occu": 1.0}], "xyz": [0.0, 1.611377, 3.5988603709499998]}, {"abc": [0.5, 0.5, 0.0], "label": "S", "properties": {"magmom": 0.008}, "species": [{"element": "S", "occu": 1.0}], "xyz": [1.611377, 1.611377, 0.0]}], "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_NiS2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.48929100\n_cell_length_b 6.17952100\n_cell_length_c 6.55675600\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 NiS2\n_chemical_formula_sum 'Ni4 S8'\n_cell_volume 181.89534817\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ni Ni0 1 0.00000000 0.75000000 0.35957700 1.0\n Ni Ni1 1 0.00000000 0.25000000 0.64042300 1.0\n Ni Ni2 1 0.50000000 0.25000000 0.14042300 1.0\n Ni Ni3 1 0.50000000 0.75000000 0.85957700 1.0\n S S4 1 0.30874200 0.45479900 0.41221000 1.0\n S S5 1 0.69125800 0.04520100 0.41221000 1.0\n S S6 1 0.80874200 0.54520100 0.08779000 1.0\n S S7 1 0.80874200 0.04520100 0.91221000 1.0\n S S8 1 0.69125800 0.54520100 0.58779000 1.0\n S S9 1 0.30874200 0.95479900 0.58779000 1.0\n S S10 1 0.19125800 0.45479900 0.91221000 1.0\n S S11 1 0.19125800 0.95479900 0.08779000 1.0\n", "composition": {"Ni": 4.0, "S": 8.0}, "description": "", "elements": ["Ni", "S"], "formula": "NiS2", "identifiers": {"materials_project_id": "mp-850068"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 4.4850636660526995, "energy_above_hull": 0.0968874108333333, "formation_energy_per_atom": -0.4946391274999993, "is_stable": false, "ordering": "NM", "theoretical": true, "total_magnetization": 0.0024028, "volume": 181.895348172025}, "record_id": "mp-850068", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 4.489291, "alpha": 90.0, "b": 6.179521, "beta": 90.0, "c": 6.556756, "gamma": 90.0, "matrix": [[4.489291, 0.0, 0.0], [0.0, 6.179521, 0.0], [0.0, 0.0, 6.556756]], "pbc": [true, true, true], "volume": 181.895348172025}, "properties": {}, "sites": [{"abc": [0.0, 0.75, 0.359577], "label": "Ni", "properties": {"magmom": -0.0}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [0.0, 4.63464075, 2.3576586522119998]}, {"abc": [0.0, 0.25, 0.640423], "label": "Ni", "properties": {"magmom": -0.0}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [0.0, 1.54488025, 4.199097347787999]}, {"abc": [0.5, 0.25, 0.140423], "label": "Ni", "properties": {"magmom": -0.0}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [2.2446455, 1.54488025, 0.9207193477879999]}, {"abc": [0.5, 0.75, 0.859577], "label": "Ni", "properties": {"magmom": -0.0}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [2.2446455, 4.63464075, 5.636036652212001]}, {"abc": [0.308742, 0.454799, 0.41221], "label": "S", "properties": {"magmom": 0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [1.386032681922, 2.810439971279, 2.70276039076]}, {"abc": [0.691258, 0.045201, 0.41221], "label": "S", "properties": {"magmom": 0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [3.103258318078, 0.279320528721, 2.70276039076]}, {"abc": [0.808742, 0.545201, 0.08779], "label": "S", "properties": {"magmom": 0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [3.6306781819219998, 3.3690810287210002, 0.57561760924]}, {"abc": [0.808742, 0.045201, 0.91221], "label": "S", "properties": {"magmom": 0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [3.6306781819219998, 0.279320528721, 5.98113839076]}, {"abc": [0.691258, 0.545201, 0.58779], "label": "S", "properties": {"magmom": 0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [3.103258318078, 3.3690810287210002, 3.85399560924]}, {"abc": [0.308742, 0.954799, 0.58779], "label": "S", "properties": {"magmom": 0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [1.386032681922, 5.900200471279, 3.85399560924]}, {"abc": [0.191258, 0.454799, 0.91221], "label": "S", "properties": {"magmom": 0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [0.8586128180779999, 2.810439971279, 5.98113839076]}, {"abc": [0.191258, 0.954799, 0.08779], "label": "S", "properties": {"magmom": 0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [0.8586128180779999, 5.900200471279, 0.57561760924]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Orthorhombic", "hall": "-P 2n 2ab", "number": 60, "point_group": "mmm", "symbol": "Pbcn", "symprec": 0.1, "version": "2.7.0"}}}
	{"cif": "# generated using pymatgen\ndata_NiS2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.35066300\n_cell_length_b 3.76092100\n_cell_length_c 5.44602923\n_cell_angle_alpha 59.42031737\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NiS2\n_chemical_formula_sum 'Ni2 S4'\n_cell_volume 94.35085206\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ni Ni0 1 0.00000000 0.50000000 0.50000000 1.0\n Ni Ni1 1 0.50000000 0.50000000 0.00000000 1.0\n S S2 1 0.11391300 0.66843900 0.82050800 1.0\n S S3 1 0.38608700 0.66843900 0.32050800 1.0\n S S4 1 0.88608700 0.33156100 0.17949200 1.0\n S S5 1 0.61391300 0.33156100 0.67949200 1.0\n", "composition": {"Ni": 2.0, "S": 4.0}, "description": "", "elements": ["Ni", "S"], "formula": "NiS2", "identifiers": {"materials_project_id": "mp-850131"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 4.323290141332413, "energy_above_hull": 0.021697538333333988, "formation_energy_per_atom": -0.5698289999999991, "is_stable": false, "ordering": "NM", "theoretical": true, "total_magnetization": 0.0001595, "volume": 94.35085206413257}, "record_id": "mp-850131", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 5.350663, "alpha": 59.42031737014697, "b": 3.760921, "beta": 90.0, "c": 5.446029231040263, "gamma": 90.0, "matrix": [[5.350663, 0.0, 0.0], [0.0, 3.760921, 0.0], [0.0, 2.770592, 4.688609]], "pbc": [true, true, true], "volume": 94.35085206413257}, "properties": {}, "sites": [{"abc": [0.0, 0.5, 0.5], "label": "Ni", "properties": {"magmom": 0.0}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [0.0, 3.2657565, 2.3443045]}, {"abc": [0.5, 0.5, 0.0], "label": "Ni", "properties": {"magmom": 0.0}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [2.6753315, 1.8804605, 0.0]}, {"abc": [0.113913, 0.668439, 0.820508], "label": "S", "properties": {"magmom": -0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [0.609510074319, 4.787239173055, 3.8470411933719997]}, {"abc": [0.386087, 0.668439, 0.320508], "label": "S", "properties": {"magmom": -0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [2.065821425681, 3.4019431730550003, 1.5027366933719999]}, {"abc": [0.886087, 0.331561, 0.179492], "label": "S", "properties": {"magmom": -0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [4.741152925681, 1.7442738269450002, 0.841567806628]}, {"abc": [0.613913, 0.331561, 0.679492], "label": "S", "properties": {"magmom": -0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [3.284841574319, 3.1295698269450005, 3.1858723066279997]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Monoclinic", "hall": "-P 2ybc", "number": 14, "point_group": "2/m", "symbol": "P2_1/c", "symprec": 0.1, "version": "2.7.0"}}}
	{"cif": "# generated using pymatgen\ndata_NiS2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.73747321\n_cell_length_b 5.73747321\n_cell_length_c 5.73747321\n_cell_angle_alpha 127.08336211\n_cell_angle_beta 127.08336211\n_cell_angle_gamma 78.11472452\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NiS2\n_chemical_formula_sum 'Ni2 S4'\n_cell_volume 116.45510208\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ni Ni0 1 0.75000000 0.25000000 0.50000000 1.0\n Ni Ni1 1 0.00000000 0.00000000 0.00000000 1.0\n S S2 1 0.87500000 0.87920100 0.50420100 1.0\n S S3 1 0.12079900 0.62500000 0.99579900 1.0\n S S4 1 0.37500000 0.37079900 0.49579900 1.0\n S S5 1 0.62920100 0.12500000 0.00420100 1.0\n", "composition": {"Ni": 2.0, "S": 4.0}, "description": "", "elements": ["Ni", "S"], "formula": "NiS2", "identifiers": {"materials_project_id": "mp-1042115"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 3.502689888749888, "energy_above_hull": 0.38039320333333304, "formation_energy_per_atom": -0.21113333499999953, "is_stable": false, "ordering": "NM", "theoretical": true, "total_magnetization": 0.0002079, "volume": 116.4551020817773}, "record_id": "mp-1042115", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 5.737473207680974, "alpha": 127.08336211016693, "b": 5.737473207680974, "beta": 127.08336211016693, "c": 5.737473207680974, "gamma": 78.11472451736226, "matrix": [[-2.556312, 2.556312, 4.455237], [2.556312, -2.556312, 4.455237], [2.556312, 2.556312, -4.455237]], "pbc": [true, true, true], "volume": 116.4551020817773}, "properties": {}, "sites": [{"abc": [0.75, 0.25, 0.5], "label": "Ni", "properties": {"magmom": 0.0}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [0.0, 2.556312, 2.2276185]}, {"abc": [0.0, 0.0, 0.0], "label": "Ni", "properties": {"magmom": 0.0}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [0.0, 0.0, 0.0]}, {"abc": [0.875, 0.879201, 0.504201], "label": "S", "properties": {"magmom": 0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [1.299634133424, 1.278156, 5.56904625]}, {"abc": [0.120799, 0.625, 0.995799], "label": "S", "properties": {"magmom": 0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [3.834468, 1.2566778665760001, -1.11380925]}, {"abc": [0.375, 0.370799, 0.495799], "label": "S", "properties": {"magmom": 0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [1.2566778665760001, 1.278156, 1.11380925]}, {"abc": [0.629201, 0.125, 0.004201], "label": "S", "properties": {"magmom": 0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [-1.278156, 1.299634133424, 3.3414277500000003]}], "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_NiS2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.16964444\n_cell_length_b 5.16964444\n_cell_length_c 5.16964444\n_cell_angle_alpha 144.69012365\n_cell_angle_beta 144.69012365\n_cell_angle_gamma 50.79655180\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NiS2\n_chemical_formula_sum 'Ni1 S2'\n_cell_volume 45.91931444\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ni Ni0 1 0.50000000 0.50000000 0.00000000 1.0\n S S1 1 0.11401000 0.11401000 0.00000000 1.0\n S S2 1 0.88599000 0.88599000 0.00000000 1.0\n", "composition": {"Ni": 1.0, "S": 2.0}, "description": "", "elements": ["Ni", "S"], "formula": "NiS2", "identifiers": {"materials_project_id": "mp-1094089"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 4.441552683903549, "energy_above_hull": 0.5759648733333336, "formation_energy_per_atom": -0.0155616649999993, "is_stable": false, "ordering": "NM", "theoretical": true, "total_magnetization": 0.0039602, "volume": 45.91931443630663}, "record_id": "mp-1094089", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 5.16964444255531, "alpha": 144.69012364582719, "b": 5.16964444255531, "beta": 144.69012364582719, "c": 5.16964444255531, "gamma": 50.79655179706008, "matrix": [[-1.567869, 1.567869, 4.669989], [1.567869, -1.567869, 4.669989], [1.567869, 1.567869, -4.669989]], "pbc": [true, true, true], "volume": 45.91931443630663}, "properties": {}, "sites": [{"abc": [0.5, 0.5, 0.0], "label": "Ni", "properties": {"magmom": 0.002}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [0.0, 0.0, 4.669989]}, {"abc": [0.11401, 0.11401, 0.0], "label": "S", "properties": {"magmom": 0.001}, "species": [{"element": "S", "occu": 1.0}], "xyz": [0.0, 0.0, 1.0648508917800001]}, {"abc": [0.88599, 0.88599, 0.0], "label": "S", "properties": {"magmom": 0.001}, "species": [{"element": "S", "occu": 1.0}], "xyz": [0.0, 0.0, 8.275127108220001]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Tetragonal", "hall": "-I 4 2", "number": 139, "point_group": "4/mmm", "symbol": "I4/mmm", "symprec": 0.1, "version": "2.7.0"}}}
	{"cif": "# generated using pymatgen\ndata_NiS2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.56859500\n_cell_length_b 5.76650900\n_cell_length_c 9.10619800\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 NiS2\n_chemical_formula_sum 'Ni4 S8'\n_cell_volume 187.39039470\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ni Ni0 1 0.25000000 0.33263700 0.86628200 1.0\n Ni Ni1 1 0.25000000 0.16736300 0.36628200 1.0\n Ni Ni2 1 0.75000000 0.66736300 0.13371800 1.0\n Ni Ni3 1 0.75000000 0.83263700 0.63371800 1.0\n S S4 1 0.25000000 0.94025800 0.78965600 1.0\n S S5 1 0.25000000 0.55974200 0.28965600 1.0\n S S6 1 0.75000000 0.05974200 0.21034400 1.0\n S S7 1 0.75000000 0.44025800 0.71034400 1.0\n S S8 1 0.75000000 0.20773000 0.53342400 1.0\n S S9 1 0.75000000 0.29227000 0.03342400 1.0\n S S10 1 0.25000000 0.79227000 0.46657600 1.0\n S S11 1 0.25000000 0.70773000 0.96657600 1.0\n", "composition": {"Ni": 4.0, "S": 8.0}, "description": "", "elements": ["Ni", "S"], "formula": "NiS2", "identifiers": {"materials_project_id": "mp-1103643"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 4.353543405469102, "energy_above_hull": 0.06017464333333411, "formation_energy_per_atom": -0.531351894999999, "is_stable": false, "ordering": "NM", "theoretical": true, "total_magnetization": 0.123276, "volume": 187.3903947036562}, "record_id": "mp-1103643", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 3.568595, "alpha": 90.0, "b": 5.766509, "beta": 90.0, "c": 9.106198, "gamma": 90.0, "matrix": [[3.568595, 0.0, 0.0], [0.0, 5.766509, 0.0], [0.0, 0.0, 9.106198]], "pbc": [true, true, true], "volume": 187.3903947036562}, "properties": {}, "sites": [{"abc": [0.25, 0.332637, 0.866282], "label": "Ni", "properties": {"magmom": 0.021}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [0.89214875, 1.9181542542330001, 7.8885354158359995]}, {"abc": [0.25, 0.167363, 0.366282], "label": "Ni", "properties": {"magmom": 0.021}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [0.89214875, 0.965100245767, 3.3354364158359995]}, {"abc": [0.75, 0.667363, 0.133718], "label": "Ni", "properties": {"magmom": 0.021}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [2.67644625, 3.848354745767, 1.2176625841639999]}, {"abc": [0.75, 0.832637, 0.633718], "label": "Ni", "properties": {"magmom": 0.021}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [2.67644625, 4.801408754233, 5.770761584163999]}, {"abc": [0.25, 0.940258, 0.789656], "label": "S", "properties": {"magmom": 0.002}, "species": [{"element": "S", "occu": 1.0}], "xyz": [0.89214875, 5.422006219322, 7.190763887887999]}, {"abc": [0.25, 0.559742, 0.289656], "label": "S", "properties": {"magmom": 0.002}, "species": [{"element": "S", "occu": 1.0}], "xyz": [0.89214875, 3.227757280678, 2.637664887888]}, {"abc": [0.75, 0.059742, 0.210344], "label": "S", "properties": {"magmom": 0.002}, "species": [{"element": "S", "occu": 1.0}], "xyz": [2.67644625, 0.34450278067800005, 1.9154341121119998]}, {"abc": [0.75, 0.440258, 0.710344], "label": "S", "properties": {"magmom": 0.002}, "species": [{"element": "S", "occu": 1.0}], "xyz": [2.67644625, 2.538751719322, 6.4685331121119996]}, {"abc": [0.75, 0.20773, 0.533424], "label": "S", "properties": {"magmom": 0.003}, "species": [{"element": "S", "occu": 1.0}], "xyz": [2.67644625, 1.1978769145700001, 4.857464561952]}, {"abc": [0.75, 0.29227, 0.033424], "label": "S", "properties": {"magmom": 0.003}, "species": [{"element": "S", "occu": 1.0}], "xyz": [2.67644625, 1.68537758543, 0.304365561952]}, {"abc": [0.25, 0.79227, 0.466576], "label": "S", "properties": {"magmom": 0.003}, "species": [{"element": "S", "occu": 1.0}], "xyz": [0.89214875, 4.56863208543, 4.248733438047999]}, {"abc": [0.25, 0.70773, 0.966576], "label": "S", "properties": {"magmom": 0.003}, "species": [{"element": "S", "occu": 1.0}], "xyz": [0.89214875, 4.08113141457, 8.801832438047999]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Orthorhombic", "hall": "-P 2ac 2n", "number": 62, "point_group": "mmm", "symbol": "Pnma", "symprec": 0.1, "version": "2.7.0"}}}
	{"cif": "# generated using pymatgen\ndata_NiS2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.30005490\n_cell_length_b 5.27805032\n_cell_length_c 5.20147142\n_cell_angle_alpha 89.99203781\n_cell_angle_beta 90.00021900\n_cell_angle_gamma 45.34665226\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NiS2\n_chemical_formula_sum 'Ni2 S4'\n_cell_volume 103.50869888\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ni Ni0 1 0.75106429 0.49840761 0.16639573 1.0\n Ni Ni1 1 0.24894400 0.50158070 0.66641404 1.0\n S S2 1 0.26741690 0.64970349 0.04999310 1.0\n S S3 1 0.76670063 0.65083432 0.78357080 1.0\n S S4 1 0.23333780 0.34913996 0.28361544 1.0\n S S5 1 0.73253639 0.35033492 0.55001289 1.0\n", "composition": {"Ni": 2.0, "S": 4.0}, "description": "", "elements": ["Ni", "S"], "formula": "NiS2", "identifiers": {"materials_project_id": "mp-1180046"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.24040000000000017, "density": 3.9407906096972685, "energy_above_hull": 0.0, "formation_energy_per_atom": -0.5915265383333329, "is_stable": true, "ordering": "Unknown", "theoretical": true, "total_magnetization": 0.0, "volume": 103.50869887667355}, "record_id": "mp-1180046", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 5.3000548989920535, "alpha": 89.99203781118025, "b": 5.278050319628209, "beta": 90.00021900068259, "c": 5.201471419566741, "gamma": 45.34665226029898, "matrix": [[5.23270261, 0.84224013, -0.0060738], [3.06569059, 4.29641859, -0.01198676], [0.00399785, 0.01254709, 5.20145475]], "pbc": [true, true, true], "volume": 103.50869887667356}, "properties": {}, "sites": [{"abc": [0.75106429, 0.49840761, 0.16639573], "label": "Ni", "properties": {}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [5.458724815691367, 2.776031988449353, 0.8549637535003719]}, {"abc": [0.248944, 0.5015807, 0.66641404], "label": "Ni", "properties": {}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [2.8430053740292665, 2.3730328277250767, 3.458798110285958]}, {"abc": [0.2674169, 0.64970349, 0.0499931], "label": "S", "properties": {}, "species": [{"element": "S", "occu": 1.0}], "xyz": [3.3913028510861034, 3.0172546649691556, 0.2506247708892126]}, {"abc": [0.76670063, 0.65083432, 0.7835708], "label": "S", "properties": {}, "species": [{"element": "S", "occu": 1.0}], "xyz": [6.010305636685472, 3.4518342430892623, 4.063249878541202]}, {"abc": [0.2333378, 0.34913996, 0.28361544], "label": "S", "properties": {}, "species": [{"element": "S", "occu": 1.0}], "xyz": [2.2924762570234387, 1.70013642211284, 1.4696105735247704]}, {"abc": [0.73253639, 0.35033492, 0.55001289], "label": "S", "properties": {}, "species": [{"element": "S", "occu": 1.0}], "xyz": [4.909362416497667, 2.1290580685894835, 2.852218499120486]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Monoclinic", "hall": "-P 2ybc", "number": 14, "point_group": "2/m", "symbol": "P2_1/c", "symprec": 0.1, "version": "2.7.0"}}}
	{"cif": "# generated using pymatgen\ndata_NiS2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.43667544\n_cell_length_b 6.43667544\n_cell_length_c 6.43667673\n_cell_angle_alpha 29.83049460\n_cell_angle_beta 29.83049460\n_cell_angle_gamma 29.83049238\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NiS2\n_chemical_formula_sum 'Ni1 S2'\n_cell_volume 58.43551411\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ni Ni0 1 0.00000000 0.00000000 0.00000000 1.0\n S S1 1 0.39733760 0.39733760 0.39733760 1.0\n S S2 1 0.60266240 0.60266240 0.60266240 1.0\n", "composition": {"Ni": 1.0, "S": 2.0}, "description": "", "elements": ["Ni", "S"], "formula": "NiS2", "identifiers": {"materials_project_id": "mp-1411545"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.5085999999999999, "density": 3.4902243507117143, "energy_above_hull": 0.03497927666666634, "formation_energy_per_atom": -0.5565472616666666, "is_stable": false, "ordering": "Unknown", "theoretical": true, "total_magnetization": 0.0, "volume": 58.43551410556151}, "record_id": "mp-1411545", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 6.436675438320353, "alpha": 29.830494599978834, "b": 6.436675438320353, "beta": 29.830494599978834, "c": 6.436676734959929, "gamma": 29.830492375858046, "matrix": [[6.21866822, -1.65673546, -0.11909611], [6.21866822, 1.65673546, -0.11909611], [5.83174702, -0.0, 2.72424927]], "pbc": [true, true, true], "volume": 58.43551410556151}, "properties": {}, "sites": [{"abc": [0.0, 0.0, 0.0], "label": "Ni", "properties": {}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [0.0, 0.0, 0.0]}, {"abc": [0.3973376, 0.3973376, 0.3973376], "label": "S", "properties": {}, "species": [{"element": "S", "occu": 1.0}], "xyz": [7.258993776196096, 0.0, 0.9878039417100801]}, {"abc": [0.6026624, 0.6026624, 0.6026624], "label": "S", "properties": {}, "species": [{"element": "S", "occu": 1.0}], "xyz": [11.010089683803905, 0.0, 1.4982531082899202]}], "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_NiS2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.63549729\n_cell_length_b 6.63549729\n_cell_length_c 6.63549729\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 NiS2\n_chemical_formula_sum 'Ni4 S8'\n_cell_volume 206.58816139\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ni Ni0 1 0.12500000 0.12500000 0.12500000 1.0\n Ni Ni1 1 0.12500000 0.62500000 0.12500000 1.0\n Ni Ni2 1 0.62500000 0.12500000 0.12500000 1.0\n Ni Ni3 1 0.12500000 0.12500000 0.62500000 1.0\n S S4 1 0.36426364 0.90720908 0.36426364 1.0\n S S5 1 0.36426364 0.36426364 0.36426364 1.0\n S S6 1 0.36426364 0.36426364 0.90720908 1.0\n S S7 1 0.90720908 0.36426364 0.36426364 1.0\n S S8 1 0.88573636 0.88573636 0.88573636 1.0\n S S9 1 0.88573636 0.34279092 0.88573636 1.0\n S S10 1 0.34279092 0.88573636 0.88573636 1.0\n S S11 1 0.88573636 0.88573636 0.34279092 1.0\n", "composition": {"Ni": 4.0, "S": 8.0}, "description": "", "elements": ["Ni", "S"], "formula": "NiS2", "identifiers": {"materials_project_id": "mp-1444811"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 2.1403339796499665e-05, "density": 3.948978545549137, "energy_above_hull": 0.04376447166666697, "formation_energy_per_atom": -0.5477620666666662, "is_stable": false, "ordering": "Unknown", "theoretical": true, "total_magnetization": 8e-07, "volume": 206.5881613942548}, "record_id": "mp-1444811", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 6.635497289570137, "alpha": 59.99999999999999, "b": 6.635497289570137, "beta": 59.99999999999999, "c": 6.635497289570137, "gamma": 59.99999999999999, "matrix": [[0.0, 4.69200513, 4.69200513], [4.69200513, 0.0, 4.69200513], [4.69200513, 4.69200513, -0.0]], "pbc": [true, true, true], "volume": 206.5881613942548}, "properties": {}, "sites": [{"abc": [0.125, 0.125, 0.125], "label": "Ni", "properties": {}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [1.1730012825, 1.1730012825, 1.1730012825]}, {"abc": [0.125, 0.625, 0.125], "label": "Ni", "properties": {}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [3.5190038474999996, 1.1730012825, 3.5190038474999996]}, {"abc": [0.625, 0.125, 0.125], "label": "Ni", "properties": {}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [1.1730012825, 3.5190038474999996, 3.5190038474999996]}, {"abc": [0.125, 0.125, 0.625], "label": "Ni", "properties": {}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [3.5190038474999996, 3.5190038474999996, 1.1730012825]}, {"abc": [0.36426364, 0.90720908, 0.36426364], "label": "S", "properties": {}, "species": [{"element": "S", "occu": 1.0}], "xyz": [5.9657565248950535, 3.4182537351049462, 5.9657565248950535]}, {"abc": [0.36426364, 0.36426364, 0.36426364], "label": "S", "properties": {}, "species": [{"element": "S", "occu": 1.0}], "xyz": [3.4182537351049462, 3.4182537351049462, 3.4182537351049462]}, {"abc": [0.36426364, 0.36426364, 0.90720908], "label": "S", "properties": {}, "species": [{"element": "S", "occu": 1.0}], "xyz": [5.9657565248950535, 5.9657565248950535, 3.4182537351049462]}, {"abc": [0.90720908, 0.36426364, 0.36426364], "label": "S", "properties": {}, "species": [{"element": "S", "occu": 1.0}], "xyz": [3.4182537351049462, 5.9657565248950535, 5.9657565248950535]}, {"abc": [0.88573636, 0.88573636, 0.88573636], "label": "S", "properties": {}, "species": [{"element": "S", "occu": 1.0}], "xyz": [8.311759089895054, 8.311759089895054, 8.311759089895054]}, {"abc": [0.88573636, 0.34279092, 0.88573636], "label": "S", "properties": {}, "species": [{"element": "S", "occu": 1.0}], "xyz": [5.764256300104947, 8.311759089895054, 5.764256300104947]}, {"abc": [0.34279092, 0.88573636, 0.88573636], "label": "S", "properties": {}, "species": [{"element": "S", "occu": 1.0}], "xyz": [8.311759089895054, 5.764256300104947, 5.764256300104947]}, {"abc": [0.88573636, 0.88573636, 0.34279092], "label": "S", "properties": {}, "species": [{"element": "S", "occu": 1.0}], "xyz": [5.764256300104947, 5.764256300104947, 8.311759089895054]}], "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"}}}

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