raw/materials_project/materials_project-part-147.jsonl

{"cif": "# generated using pymatgen\ndata_Na2S\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   4.59499800\n_cell_length_b   4.59499879\n_cell_length_c   4.59499800\n_cell_angle_alpha   60.00000565\n_cell_angle_beta   60.00000001\n_cell_angle_gamma   60.00000149\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   Na2S\n_chemical_formula_sum   'Na2 S1'\n_cell_volume   68.60267970\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  Na  Na0  1  0.25000000  0.25000000  0.25000000  1.0\n  Na  Na1  1  0.75000000  0.75000000  0.75000000  1.0\n  S  S2  1  0.00000000  0.00000000  0.00000000  1.0\n", "composition": {"Na": 2.0, "S": 1.0}, "description": "", "elements": ["Na", "S"], "formula": "Na2S", "identifiers": {"materials_project_id": "mp-648"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 2.4395, "density": 1.889080805023612, "energy_above_hull": 0.0, "formation_energy_per_atom": -1.2692445342708336, "is_stable": true, "ordering": "Unknown", "theoretical": false, "total_magnetization": 0.0, "volume": 68.60267970013784}, "record_id": "mp-648", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 4.594998001438738, "alpha": 60.000005652756585, "b": 4.59499878520615, "beta": 60.00000001035759, "c": 4.594998, "gamma": 60.000001492917214, "matrix": [[3.979385, 0.0, 2.297499], [1.326462, 3.751801, 2.297499], [0.0, 0.0, 4.594998]], "pbc": [true, true, true], "volume": 68.60267970013784}, "properties": {}, "sites": [{"abc": [0.25, 0.25, 0.25], "label": "Na", "properties": {}, "species": [{"element": "Na", "occu": 1.0}], "xyz": [1.32646175, 0.93795025, 2.297499]}, {"abc": [0.75, 0.75, 0.75], "label": "Na", "properties": {}, "species": [{"element": "Na", "occu": 1.0}], "xyz": [3.97938525, 2.81385075, 6.8924970000000005]}, {"abc": [0.0, 0.0, 0.0], "label": "S", "properties": {}, "species": [{"element": "S", "occu": 1.0}], "xyz": [0.0, 0.0, 0.0]}], "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_Na2S\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   4.66353407\n_cell_length_b   4.66353407\n_cell_length_c   6.63598000\n_cell_angle_alpha   90.00000000\n_cell_angle_beta   90.00000000\n_cell_angle_gamma   120.00000104\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   Na2S\n_chemical_formula_sum   'Na4 S2'\n_cell_volume   124.98733383\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  Na  Na0  1  0.66666700  0.33333300  0.25000000  1.0\n  Na  Na1  1  0.33333300  0.66666700  0.75000000  1.0\n  Na  Na2  1  0.00000000  0.00000000  0.00000000  1.0\n  Na  Na3  1  0.00000000  0.00000000  0.50000000  1.0\n  S  S4  1  0.66666700  0.33333300  0.75000000  1.0\n  S  S5  1  0.33333300  0.66666700  0.25000000  1.0\n", "composition": {"Na": 4.0, "S": 2.0}, "description": "", "elements": ["Na", "S"], "formula": "Na2S", "identifiers": {"materials_project_id": "mp-8374"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 1.6813000000000002, "density": 2.073746217673056, "energy_above_hull": 0.10313462833333276, "formation_energy_per_atom": -1.1661099059375009, "is_stable": false, "ordering": "NM", "theoretical": false, "total_magnetization": 0.0002035, "volume": 124.98733383116927}, "record_id": "mp-8374", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 4.66353407325496, "alpha": 90.0, "b": 4.66353407325496, "beta": 90.0, "c": 6.63598, "gamma": 120.00000103923526, "matrix": [[2.331767, -4.038739, 0.0], [2.331767, 4.038739, 0.0], [0.0, 0.0, 6.63598]], "pbc": [true, true, true], "volume": 124.98733383116927}, "properties": {}, "sites": [{"abc": [0.666667, 0.333333, 0.25], "label": "Na", "properties": {"magmom": 0.0}, "species": [{"element": "Na", "occu": 1.0}], "xyz": [2.331767, -1.346249025826, 1.658995]}, {"abc": [0.333333, 0.666667, 0.75], "label": "Na", "properties": {"magmom": 0.0}, "species": [{"element": "Na", "occu": 1.0}], "xyz": [2.331767, 1.346249025826, 4.976985]}, {"abc": [0.0, 0.0, 0.0], "label": "Na", "properties": {"magmom": 0.0}, "species": [{"element": "Na", "occu": 1.0}], "xyz": [0.0, 0.0, 0.0]}, {"abc": [0.0, 0.0, 0.5], "label": "Na", "properties": {"magmom": 0.0}, "species": [{"element": "Na", "occu": 1.0}], "xyz": [0.0, 0.0, 3.31799]}, {"abc": [0.666667, 0.333333, 0.75], "label": "S", "properties": {"magmom": -0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [2.331767, -1.346249025826, 4.976985]}, {"abc": [0.333333, 0.666667, 0.25], "label": "S", "properties": {"magmom": -0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [2.331767, 1.346249025826, 1.658995]}], "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_Na2S\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   4.29268252\n_cell_length_b   7.06397447\n_cell_length_c   8.31110711\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   Na2S\n_chemical_formula_sum   'Na8 S4'\n_cell_volume   252.02102309\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  Na  Na0  1  0.25000000  0.14498100  0.57293908  1.0\n  Na  Na1  1  0.75000000  0.47897362  0.66796275  1.0\n  Na  Na2  1  0.75000000  0.97897362  0.83203725  1.0\n  Na  Na3  1  0.75000000  0.35501900  0.07293908  1.0\n  Na  Na4  1  0.25000000  0.52102638  0.33203725  1.0\n  Na  Na5  1  0.75000000  0.85501900  0.42706092  1.0\n  Na  Na6  1  0.25000000  0.64498100  0.92706092  1.0\n  Na  Na7  1  0.25000000  0.02102638  0.16796275  1.0\n  S  S8  1  0.25000000  0.75310720  0.61233580  1.0\n  S  S9  1  0.25000000  0.25310720  0.88766420  1.0\n  S  S10  1  0.75000000  0.74689280  0.11233580  1.0\n  S  S11  1  0.75000000  0.24689280  0.38766420  1.0\n", "composition": {"Na": 8.0, "S": 4.0}, "description": "", "elements": ["Na", "S"], "formula": "Na2S", "identifiers": {"materials_project_id": "mp-556978"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 2.1153, "density": 2.0569078532712033, "energy_above_hull": 0.034994842499999734, "formation_energy_per_atom": -1.2342496917708334, "is_stable": false, "ordering": "Unknown", "theoretical": false, "total_magnetization": 2e-07, "volume": 252.0210230878557}, "record_id": "mp-556978", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 4.29268252, "alpha": 90.0, "b": 7.06397447, "beta": 90.0, "c": 8.31110711, "gamma": 90.0, "matrix": [[4.29268252, 0.0, 0.0], [0.0, 7.06397447, 0.0], [0.0, 0.0, 8.31110711]], "pbc": [true, true, true], "volume": 252.0210230878557}, "properties": {}, "sites": [{"abc": [0.25, 0.144981, 0.57293908], "label": "Na", "properties": {}, "species": [{"element": "Na", "occu": 1.0}], "xyz": [1.07317063, 1.02414208263507, 4.761758061384859]}, {"abc": [0.75, 0.47897362, 0.66796275], "label": "Na", "properties": {}, "species": [{"element": "Na", "occu": 1.0}], "xyz": [3.2195118899999997, 3.383457423483481, 5.551509960740153]}, {"abc": [0.75, 0.97897362, 0.83203725], "label": "Na", "properties": {}, "species": [{"element": "Na", "occu": 1.0}], "xyz": [3.2195118899999997, 6.915444658483481, 6.9151507042598475]}, {"abc": [0.75, 0.355019, 0.07293908], "label": "Na", "properties": {}, "species": [{"element": "Na", "occu": 1.0}], "xyz": [3.2195118899999997, 2.5078451523649297, 0.6062045063848588]}, {"abc": [0.25, 0.52102638, 0.33203725], "label": "Na", "properties": {}, "species": [{"element": "Na", "occu": 1.0}], "xyz": [1.07317063, 3.6805170465165187, 2.7595971492598474]}, {"abc": [0.75, 0.855019, 0.42706092], "label": "Na", "properties": {}, "species": [{"element": "Na", "occu": 1.0}], "xyz": [3.2195118899999997, 6.03983238736493, 3.549349048615141]}, {"abc": [0.25, 0.644981, 0.92706092], "label": "Na", "properties": {}, "species": [{"element": "Na", "occu": 1.0}], "xyz": [1.07317063, 4.55612931763507, 7.704902603615141]}, {"abc": [0.25, 0.02102638, 0.16796275], "label": "Na", "properties": {}, "species": [{"element": "Na", "occu": 1.0}], "xyz": [1.07317063, 0.1485298115165186, 1.3959564057401526]}, {"abc": [0.25, 0.7531072, 0.6123358], "label": "S", "properties": {}, "species": [{"element": "S", "occu": 1.0}], "xyz": [1.07317063, 5.319930033973184, 5.089188421087538]}, {"abc": [0.25, 0.2531072, 0.8876642], "label": "S", "properties": {}, "species": [{"element": "S", "occu": 1.0}], "xyz": [1.07317063, 1.7879427989731838, 7.377472243912462]}, {"abc": [0.75, 0.7468928, 0.1123358], "label": "S", "properties": {}, "species": [{"element": "S", "occu": 1.0}], "xyz": [3.2195118899999997, 5.276031671026816, 0.933634866087538]}, {"abc": [0.75, 0.2468928, 0.3876642], "label": "S", "properties": {}, "species": [{"element": "S", "occu": 1.0}], "xyz": [3.2195118899999997, 1.744044436026816, 3.2219186889124622]}], "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_Na2S5\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   5.79066164\n_cell_length_b   7.64736737\n_cell_length_c   14.51053462\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   Na2S5\n_chemical_formula_sum   'Na8 S20'\n_cell_volume   642.57460262\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  Na  Na0  1  0.20169499  0.94769153  0.75000000  1.0\n  Na  Na1  1  0.70169499  0.55230847  0.25000000  1.0\n  Na  Na2  1  0.29830501  0.44769153  0.75000000  1.0\n  Na  Na3  1  0.79830501  0.05230847  0.25000000  1.0\n  Na  Na4  1  -0.00000000  0.00000000  0.50000000  1.0\n  Na  Na5  1  0.50000000  0.50000000  0.50000000  1.0\n  Na  Na6  1  0.50000000  0.50000000  0.00000000  1.0\n  Na  Na7  1  -0.00000000  0.00000000  0.00000000  1.0\n  S  S8  1  0.11011277  0.45727314  0.13411589  1.0\n  S  S9  1  0.61011277  0.04272686  0.86588411  1.0\n  S  S10  1  0.38988723  0.95727314  0.36588411  1.0\n  S  S11  1  0.88988723  0.54272686  0.63411589  1.0\n  S  S12  1  0.88988723  0.54272686  0.86588411  1.0\n  S  S13  1  0.38988723  0.95727314  0.13411589  1.0\n  S  S14  1  0.61011277  0.04272686  0.63411589  1.0\n  S  S15  1  0.11011277  0.45727314  0.36588411  1.0\n  S  S16  1  0.27135967  0.35790271  0.25000000  1.0\n  S  S17  1  0.77135967  0.14209729  0.75000000  1.0\n  S  S18  1  0.22864033  0.85790271  0.25000000  1.0\n  S  S19  1  0.72864033  0.64209729  0.75000000  1.0\n  S  S20  1  0.83580923  0.29673246  0.39732761  1.0\n  S  S21  1  0.33580923  0.20326754  0.60267239  1.0\n  S  S22  1  0.66419077  0.79673246  0.10267239  1.0\n  S  S23  1  0.16419077  0.70326754  0.89732761  1.0\n  S  S24  1  0.16419077  0.70326754  0.60267239  1.0\n  S  S25  1  0.66419077  0.79673246  0.39732761  1.0\n  S  S26  1  0.33580923  0.20326754  0.89732761  1.0\n  S  S27  1  0.83580923  0.29673246  0.10267239  1.0\n", "composition": {"Na": 8.0, "S": 20.0}, "description": "", "elements": ["Na", "S"], "formula": "Na2S5", "identifiers": {"materials_project_id": "mp-28127"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 1.7772000000000001, "density": 2.132525904232112, "energy_above_hull": 0.0, "formation_energy_per_atom": -0.6075186095089283, "is_stable": true, "ordering": "Unknown", "theoretical": false, "total_magnetization": 0.0, "volume": 642.57460262411}, "record_id": "mp-28127", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 5.79066164, "alpha": 90.0, "b": 7.64736737, "beta": 90.0, "c": 14.51053462, "gamma": 90.0, "matrix": [[5.79066164, 0.0, 0.0], [0.0, 7.64736737, 0.0], [0.0, 0.0, 14.51053462]], "pbc": [true, true, true], "volume": 642.57460262411}, "properties": {}, "sites": [{"abc": [0.20169499, 0.94769153, 0.75], "label": "Na", "properties": {}, "species": [{"element": "Na", "occu": 1.0}], "xyz": [1.1679474415731834, 7.247345283347376, 10.882900965]}, {"abc": [0.70169499, 0.55230847, 0.25], "label": "Na", "properties": {}, "species": [{"element": "Na", "occu": 1.0}], "xyz": [4.063278261573184, 4.223705771652624, 3.627633655]}, {"abc": [0.29830501, 0.44769153, 0.75], "label": "Na", "properties": {}, "species": [{"element": "Na", "occu": 1.0}], "xyz": [1.7273833784268162, 3.423661598347376, 10.882900965]}, {"abc": [0.79830501, 0.05230847, 0.25], "label": "Na", "properties": {}, "species": [{"element": "Na", "occu": 1.0}], "xyz": [4.622714198426816, 0.40002208665262395, 3.627633655]}, {"abc": [-0.0, 0.0, 0.5], "label": "Na", "properties": {}, "species": [{"element": "Na", "occu": 1.0}], "xyz": [0.0, 0.0, 7.25526731]}, {"abc": [0.5, 0.5, 0.5], "label": "Na", "properties": {}, "species": [{"element": "Na", "occu": 1.0}], "xyz": [2.89533082, 3.823683685, 7.25526731]}, {"abc": [0.5, 0.5, 0.0], "label": "Na", "properties": {}, "species": [{"element": "Na", "occu": 1.0}], "xyz": [2.89533082, 3.823683685, 0.0]}, {"abc": [-0.0, 0.0, 0.0], "label": "Na", "properties": {}, "species": [{"element": "Na", "occu": 1.0}], "xyz": [0.0, 0.0, 0.0]}, {"abc": [0.11011277, 0.45727314, 0.13411589], "label": "S", "properties": {}, "species": [{"element": "S", "occu": 1.0}], "xyz": [0.6376257933131427, 3.496935690013442, 1.9460932649371117]}, {"abc": [0.61011277, 0.04272686, 0.86588411], "label": "S", "properties": {}, "species": [{"element": "S", "occu": 1.0}], "xyz": [3.5329566133131425, 0.3267479949865582, 12.564441355062888]}, {"abc": [0.38988723, 0.95727314, 0.36588411], "label": "S", "properties": {}, "species": [{"element": "S", "occu": 1.0}], "xyz": [2.257705026686857, 7.320619375013442, 5.309174045062888]}, {"abc": [0.88988723, 0.54272686, 0.63411589], "label": "S", "properties": {}, "species": [{"element": "S", "occu": 1.0}], "xyz": [5.1530358466868575, 4.150431679986559, 9.201360574937112]}, {"abc": [0.88988723, 0.54272686, 0.86588411], "label": "S", "properties": {}, "species": [{"element": "S", "occu": 1.0}], "xyz": [5.1530358466868575, 4.150431679986559, 12.564441355062888]}, {"abc": [0.38988723, 0.95727314, 0.13411589], "label": "S", "properties": {}, "species": [{"element": "S", "occu": 1.0}], "xyz": [2.257705026686857, 7.320619375013442, 1.9460932649371117]}, {"abc": [0.61011277, 0.04272686, 0.63411589], "label": "S", "properties": {}, "species": [{"element": "S", "occu": 1.0}], "xyz": [3.5329566133131425, 0.3267479949865582, 9.201360574937112]}, {"abc": [0.11011277, 0.45727314, 0.36588411], "label": "S", "properties": {}, "species": [{"element": "S", "occu": 1.0}], "xyz": [0.6376257933131427, 3.496935690013442, 5.309174045062888]}, {"abc": [0.27135967, 0.35790271, 0.25], "label": "S", "properties": {}, "species": [{"element": "S", "occu": 1.0}], "xyz": [1.5713520317120586, 2.737013506088573, 3.627633655]}, {"abc": [0.77135967, 0.14209729, 0.75], "label": "S", "properties": {}, "species": [{"element": "S", "occu": 1.0}], "xyz": [4.466682851712059, 1.0866701789114273, 10.882900965]}, {"abc": [0.22864033, 0.85790271, 0.25], "label": "S", "properties": {}, "species": [{"element": "S", "occu": 1.0}], "xyz": [1.3239787882879412, 6.560697191088573, 3.627633655]}, {"abc": [0.72864033, 0.64209729, 0.75], "label": "S", "properties": {}, "species": [{"element": "S", "occu": 1.0}], "xyz": [4.219309608287941, 4.9103538639114275, 10.882900965]}, {"abc": [0.83580923, 0.29673246, 0.39732761], "label": "S", "properties": {}, "species": [{"element": "S", "occu": 1.0}], "xyz": [4.839888446518937, 2.26922213222383, 5.765436040386858]}, {"abc": [0.33580923, 0.20326754, 0.60267239], "label": "S", "properties": {}, "species": [{"element": "S", "occu": 1.0}], "xyz": [1.9445576265189373, 1.5544615527761698, 8.74509857961314]}, {"abc": [0.66419077, 0.79673246, 0.10267239], "label": "S", "properties": {}, "species": [{"element": "S", "occu": 1.0}], "xyz": [3.846104013481063, 6.09290581722383, 1.4898312696131417]}, {"abc": [0.16419077, 0.70326754, 0.89732761], "label": "S", "properties": {}, "species": [{"element": "S", "occu": 1.0}], "xyz": [0.9507731934810628, 5.37814523777617, 13.020703350386858]}, {"abc": [0.16419077, 0.70326754, 0.60267239], "label": "S", "properties": {}, "species": [{"element": "S", "occu": 1.0}], "xyz": [0.9507731934810628, 5.37814523777617, 8.74509857961314]}, {"abc": [0.66419077, 0.79673246, 0.39732761], "label": "S", "properties": {}, "species": [{"element": "S", "occu": 1.0}], "xyz": [3.846104013481063, 6.09290581722383, 5.765436040386858]}, {"abc": [0.33580923, 0.20326754, 0.89732761], "label": "S", "properties": {}, "species": [{"element": "S", "occu": 1.0}], "xyz": [1.9445576265189373, 1.5544615527761698, 13.020703350386858]}, {"abc": [0.83580923, 0.29673246, 0.10267239], "label": "S", "properties": {}, "species": [{"element": "S", "occu": 1.0}], "xyz": [4.839888446518937, 2.26922213222383, 1.4898312696131417]}], "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_NaS\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   7.56804732\n_cell_length_b   7.56804629\n_cell_length_c   5.34684511\n_cell_angle_alpha   90.00000000\n_cell_angle_beta   90.00000000\n_cell_angle_gamma   119.99999578\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   NaS\n_chemical_formula_sum   'Na6 S6'\n_cell_volume   265.21364969\n_cell_formula_units_Z   6\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  Na  Na0  1  0.31022617  -0.00000000  -0.00000000  1.0\n  Na  Na1  1  0.68977383  0.68977383  -0.00000000  1.0\n  Na  Na2  1  0.00000000  0.31022617  -0.00000000  1.0\n  Na  Na3  1  0.64227841  -0.00000000  0.50000000  1.0\n  Na  Na4  1  0.35772159  0.35772159  0.50000000  1.0\n  Na  Na5  1  0.00000000  0.64227841  0.50000000  1.0\n  S  S6  1  0.00000000  0.00000000  0.30178150  1.0\n  S  S7  1  0.00000000  0.00000000  0.69821850  1.0\n  S  S8  1  0.33333300  0.66666700  0.19975889  1.0\n  S  S9  1  0.33333300  0.66666700  0.80024111  1.0\n  S  S10  1  0.66666700  0.33333300  0.80024111  1.0\n  S  S11  1  0.66666700  0.33333300  0.19975889  1.0\n", "composition": {"Na": 6.0, "S": 6.0}, "description": "", "elements": ["Na", "S"], "formula": "NaS", "identifiers": {"materials_project_id": "mp-409"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.8820999999999999, "density": 2.0682328098810263, "energy_above_hull": 0.002286554999999524, "formation_energy_per_atom": -1.0019840564062494, "is_stable": false, "ordering": "Unknown", "theoretical": false, "total_magnetization": 0.0, "volume": 265.2136496908455}, "record_id": "mp-409", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 7.56804732, "alpha": 90.0, "b": 7.568046286387436, "beta": 90.0, "c": 5.34684511, "gamma": 119.9999957759457, "matrix": [[7.56804732, 0.0, 0.0], [-3.78402266, 6.55412062, -0.0], [-0.0, 0.0, 5.34684511]], "pbc": [true, true, true], "volume": 265.2136496908455}, "properties": {}, "sites": [{"abc": [0.31022617, -0.0, -0.0], "label": "Na", "properties": {}, "species": [{"element": "Na", "occu": 1.0}], "xyz": [2.3478063344623643, 0.0, 0.0]}, {"abc": [0.68977383, 0.68977383, -0.0], "label": "Na", "properties": {}, "species": [{"element": "Na", "occu": 1.0}], "xyz": [2.610121182542648, 4.520860882339375, 0.0]}, {"abc": [0.0, 0.31022617, -0.0], "label": "Na", "properties": {}, "species": [{"element": "Na", "occu": 1.0}], "xyz": [-1.1739028570050123, 2.0332597376606256, 0.0]}, {"abc": [0.64227841, -0.0, 0.5], "label": "Na", "properties": {}, "species": [{"element": "Na", "occu": 1.0}], "xyz": [4.86079339949436, 0.0, 2.673422555]}, {"abc": [0.35772159, 0.35772159, 0.5], "label": "Na", "properties": {}, "species": [{"element": "Na", "occu": 1.0}], "xyz": [1.3536273179744092, 2.3445504492381857, 2.673422555]}, {"abc": [0.0, 0.64227841, 0.5], "label": "Na", "properties": {}, "species": [{"element": "Na", "occu": 1.0}], "xyz": [-2.4303960574687706, 4.209570170761814, 2.673422555]}, {"abc": [0.0, 0.0, 0.3017815], "label": "S", "properties": {}, "species": [{"element": "S", "occu": 1.0}], "xyz": [0.0, 0.0, 1.613578937563465]}, {"abc": [0.0, 0.0, 0.6982185], "label": "S", "properties": {}, "species": [{"element": "S", "occu": 1.0}], "xyz": [0.0, 0.0, 3.733266172436535]}, {"abc": [0.333333, 0.666667, 0.19975889], "label": "S", "properties": {}, "species": [{"element": "S", "occu": 1.0}], "xyz": [-3.117356660364834e-06, 4.36941593137354, 1.068079844175528]}, {"abc": [0.333333, 0.666667, 0.80024111], "label": "S", "properties": {}, "species": [{"element": "S", "occu": 1.0}], "xyz": [-3.117356660364834e-06, 4.36941593137354, 4.278765265824473]}, {"abc": [0.666667, 0.333333, 0.80024111], "label": "S", "properties": {}, "species": [{"element": "S", "occu": 1.0}], "xyz": [3.78402777735666, 2.18470468862646, 4.278765265824473]}, {"abc": [0.666667, 0.333333, 0.19975889], "label": "S", "properties": {}, "species": [{"element": "S", "occu": 1.0}], "xyz": [3.78402777735666, 2.18470468862646, 1.068079844175528]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Hexagonal", "hall": "P -6 -2", "number": 189, "point_group": "-6m2", "symbol": "P-62m", "symprec": 0.1, "version": "2.7.0"}}}
{"cif": "# generated using pymatgen\ndata_NaS\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   4.45154640\n_cell_length_b   4.45154804\n_cell_length_c   10.17580278\n_cell_angle_alpha   90.00000000\n_cell_angle_beta   90.00000000\n_cell_angle_gamma   119.99998783\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   NaS\n_chemical_formula_sum   'Na4 S4'\n_cell_volume   174.63099763\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  Na  Na0  1  0.00000000  -0.00000000  0.00000000  1.0\n  Na  Na1  1  0.00000000  -0.00000000  0.50000000  1.0\n  Na  Na2  1  0.33333300  0.66666700  0.25000000  1.0\n  Na  Na3  1  0.66666700  0.33333300  0.75000000  1.0\n  S  S4  1  0.33333300  0.66666700  0.64418912  1.0\n  S  S5  1  0.66666700  0.33333300  0.14418912  1.0\n  S  S6  1  0.66666700  0.33333300  0.35581088  1.0\n  S  S7  1  0.33333300  0.66666700  0.85581088  1.0\n", "composition": {"Na": 4.0, "S": 4.0}, "description": "", "elements": ["Na", "S"], "formula": "NaS", "identifiers": {"materials_project_id": "mp-2400"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 1.2566, "density": 2.0940290454295916, "energy_above_hull": 0.0, "formation_energy_per_atom": -1.00427061140625, "is_stable": true, "ordering": "Unknown", "theoretical": false, "total_magnetization": 0.0, "volume": 174.63099763463234}, "record_id": "mp-2400", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 4.4515464, "alpha": 90.0, "b": 4.451548038065359, "beta": 90.0, "c": 10.17580278, "gamma": 119.99998782743393, "matrix": [[4.4515464, 0.0, 0.0], [-2.2257732, 3.85515416, 0.0], [-0.0, 0.0, 10.17580278]], "pbc": [true, true, true], "volume": 174.63099763463234}, "properties": {}, "sites": [{"abc": [0.0, -0.0, 0.0], "label": "Na", "properties": {}, "species": [{"element": "Na", "occu": 1.0}], "xyz": [0.0, 0.0, 0.0]}, {"abc": [0.0, -0.0, 0.5], "label": "Na", "properties": {}, "species": [{"element": "Na", "occu": 1.0}], "xyz": [0.0, 0.0, 5.08790139]}, {"abc": [0.333333, 0.666667, 0.25], "label": "Na", "properties": {}, "species": [{"element": "Na", "occu": 1.0}], "xyz": [-2.2257732001929043e-06, 2.57010405838472, 2.543950695]}, {"abc": [0.666667, 0.333333, 0.75], "label": "Na", "properties": {}, "species": [{"element": "Na", "occu": 1.0}], "xyz": [2.2257754257732003, 1.28505010161528, 7.631852085]}, {"abc": [0.333333, 0.666667, 0.64418912], "label": "S", "properties": {}, "species": [{"element": "S", "occu": 1.0}], "xyz": [-2.2257732001929043e-06, 2.57010405838472, 6.555141438141753]}, {"abc": [0.666667, 0.333333, 0.14418912], "label": "S", "properties": {}, "species": [{"element": "S", "occu": 1.0}], "xyz": [2.2257754257732003, 1.28505010161528, 1.4672400481417536]}, {"abc": [0.666667, 0.333333, 0.35581088], "label": "S", "properties": {}, "species": [{"element": "S", "occu": 1.0}], "xyz": [2.2257754257732003, 1.28505010161528, 3.6206613418582463]}, {"abc": [0.333333, 0.666667, 0.85581088], "label": "S", "properties": {}, "species": [{"element": "S", "occu": 1.0}], "xyz": [-2.2257732001929043e-06, 2.57010405838472, 8.708562731858247]}], "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_NaS\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   3.40051700\n_cell_length_b   3.40051700\n_cell_length_c   3.40051700\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   NaS\n_chemical_formula_sum   'Na1 S1'\n_cell_volume   39.32193229\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  Na  Na0  1  0.00000000  0.00000000  0.00000000  1.0\n  S  S1  1  0.50000000  0.50000000  0.50000000  1.0\n", "composition": {"Na": 1.0, "S": 1.0}, "description": "", "elements": ["Na", "S"], "formula": "NaS", "identifiers": {"materials_project_id": "mp-1058159"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 2.324926319839976, "energy_above_hull": 0.3752557212500003, "formation_energy_per_atom": -0.6290148901562498, "is_stable": false, "ordering": "NM", "theoretical": true, "total_magnetization": 0.0100287, "volume": 39.32193228648598}, "record_id": "mp-1058159", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 3.400517, "alpha": 90.0, "b": 3.400517, "beta": 90.0, "c": 3.400517, "gamma": 90.0, "matrix": [[3.400517, 0.0, 0.0], [0.0, 3.400517, 0.0], [0.0, 0.0, 3.400517]], "pbc": [true, true, true], "volume": 39.32193228648598}, "properties": {}, "sites": [{"abc": [0.0, 0.0, 0.0], "label": "Na", "properties": {"magmom": -0.0}, "species": [{"element": "Na", "occu": 1.0}], "xyz": [0.0, 0.0, 0.0]}, {"abc": [0.5, 0.5, 0.5], "label": "S", "properties": {"magmom": 0.006}, "species": [{"element": "S", "occu": 1.0}], "xyz": [1.7002585, 1.7002585, 1.7002585]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Cubic", "hall": "-P 4 2 3", "number": 221, "point_group": "m-3m", "symbol": "Pm-3m", "symprec": 0.1, "version": "2.7.0"}}}
{"cif": "# generated using pymatgen\ndata_NaS\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   4.05877878\n_cell_length_b   4.05877878\n_cell_length_c   4.05877878\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   NaS\n_chemical_formula_sum   'Na1 S1'\n_cell_volume   47.27931179\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  Na  Na0  1  0.00000000  0.00000000  0.00000000  1.0\n  S  S1  1  0.50000000  0.50000000  0.50000000  1.0\n", "composition": {"Na": 1.0, "S": 1.0}, "description": "", "elements": ["Na", "S"], "formula": "NaS", "identifiers": {"materials_project_id": "mp-1058171"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 1.9336278778820482, "energy_above_hull": 0.5049059712499995, "formation_energy_per_atom": -0.4993646401562506, "is_stable": false, "ordering": "FM", "theoretical": false, "total_magnetization": 1.0001455, "volume": 47.279311787722}, "record_id": "mp-1058171", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 4.0587787818751595, "alpha": 59.99999999999999, "b": 4.0587787818751595, "beta": 59.99999999999999, "c": 4.0587787818751595, "gamma": 59.99999999999999, "matrix": [[-2.86999, -2.86999, 0.0], [-2.86999, 0.0, -2.86999], [0.0, -2.86999, -2.86999]], "pbc": [true, true, true], "volume": 47.279311787722}, "properties": {}, "sites": [{"abc": [0.0, 0.0, 0.0], "label": "Na", "properties": {"magmom": -0.001}, "species": [{"element": "Na", "occu": 1.0}], "xyz": [0.0, 0.0, 0.0]}, {"abc": [0.5, 0.5, 0.5], "label": "S", "properties": {"magmom": 0.602}, "species": [{"element": "S", "occu": 1.0}], "xyz": [-2.86999, -2.86999, -2.86999]}], "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_NaS\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   7.81031537\n_cell_length_b   7.81031537\n_cell_length_c   5.26695378\n_cell_angle_alpha   77.05820636\n_cell_angle_beta   77.05820636\n_cell_angle_gamma   94.03679226\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   NaS\n_chemical_formula_sum   'Na1 S1'\n_cell_volume   302.70613283\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  Na  Na0  1  0.00000000  0.00000000  0.00000000  1.0\n  S  S1  1  0.00000000  0.00000000  0.50000000  1.0\n", "composition": {"Na": 1.0, "S": 1.0}, "description": "", "elements": ["Na", "S"], "formula": "NaS", "identifiers": {"materials_project_id": "mp-1180106"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.3533999999999997, "density": 0.3020110443915612, "energy_above_hull": 1.0060650862499996, "formation_energy_per_atom": 0.001794474843749505, "is_stable": false, "ordering": "FM", "theoretical": true, "total_magnetization": 0.9999406, "volume": 302.7061328303233}, "record_id": "mp-1180106", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 7.81031537416467, "alpha": 77.05820635622072, "b": 7.81031537416467, "beta": 77.05820635622072, "c": 5.2669537821192245, "gamma": 94.03679225887956, "matrix": [[5.713813, 5.324788, 0.0], [-5.713813, 5.324788, 0.0], [0.0, 1.730208, 4.974654]], "pbc": [true, true, true], "volume": 302.7061328303233}, "properties": {}, "sites": [{"abc": [0.0, 0.0, 0.0], "label": "Na", "properties": {"magmom": -0.003}, "species": [{"element": "Na", "occu": 1.0}], "xyz": [0.0, 0.0, 0.0]}, {"abc": [0.0, 0.0, 0.5], "label": "S", "properties": {"magmom": 0.522}, "species": [{"element": "S", "occu": 1.0}], "xyz": [0.0, 0.865104, 2.487327]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Monoclinic", "hall": "-C 2y", "number": 12, "point_group": "2/m", "symbol": "C2/m", "symprec": 0.1, "version": "2.7.0"}}}
{"cif": "# generated using pymatgen\ndata_NaS2\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   8.93840577\n_cell_length_b   8.93840521\n_cell_length_c   8.93840506\n_cell_angle_alpha   98.56182035\n_cell_angle_beta   115.18622533\n_cell_angle_gamma   115.18622262\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   NaS2\n_chemical_formula_sum   'Na8 S16'\n_cell_volume   535.22305101\n_cell_formula_units_Z   8\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n  1  'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n  Na  Na0  1  -0.00000000  0.17197833  0.17197833  1.0\n  Na  Na1  1  0.00000000  0.82802167  0.82802167  1.0\n  Na  Na2  1  0.50000000  0.57802167  0.07802167  1.0\n  Na  Na3  1  0.50000000  0.92197833  0.42197833  1.0\n  Na  Na4  1  0.52259390  0.37500000  0.39759390  1.0\n  Na  Na5  1  0.97740610  0.60240610  0.12500000  1.0\n  Na  Na6  1  0.02259390  0.14759390  0.62500000  1.0\n  Na  Na7  1  0.47740610  0.87500000  0.85240610  1.0\n  S  S8  1  0.28417086  0.54783382  0.32813719  1.0\n  S  S9  1  0.21969364  0.67186281  0.95603368  1.0\n  S  S10  1  0.78030636  0.73633904  0.45216618  1.0\n  S  S11  1  0.71969364  0.70603368  0.92186281  1.0\n  S  S12  1  0.28030636  0.20216618  0.98633904  1.0\n  S  S13  1  0.71582914  0.04396632  0.26366096  1.0\n  S  S14  1  0.78417086  0.07813719  0.79783382  1.0\n  S  S15  1  0.21582914  0.01366096  0.29396632  1.0\n  S  S16  1  0.26270558  0.51409617  0.54438756  1.0\n  S  S17  1  0.96970661  0.45561244  0.71832002  1.0\n  S  S18  1  0.03029339  0.74861141  0.48590383  1.0\n  S  S19  1  0.46970661  0.46832002  0.70561244  1.0\n  S  S20  1  0.53029339  0.23590383  0.99861141  1.0\n  S  S21  1  0.73729442  0.28167998  0.25138859  1.0\n  S  S22  1  0.76270558  0.29438756  0.76409617  1.0\n  S  S23  1  0.23729442  0.00138859  0.53167998  1.0\n", "composition": {"Na": 8.0, "S": 16.0}, "description": "", "elements": ["Na", "S"], "formula": "NaS2", "identifiers": {"materials_project_id": "mp-12180"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 2.0185, "density": 2.1623251134968147, "energy_above_hull": 0.0, "formation_energy_per_atom": -0.7058514764583327, "is_stable": true, "ordering": "Unknown", "theoretical": false, "total_magnetization": 0.0, "volume": 535.223051008419}, "record_id": "mp-12180", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 8.93840576880983, "alpha": 98.56182034563727, "b": 8.938405210150952, "beta": 115.1862253327156, "c": 8.938405063216864, "gamma": 115.186222616394, "matrix": [[8.07914159, 0.03381377, -3.82379726], [-4.85024725, 7.39623104, -1.29071907], [0.02217411, -0.03381377, 8.9383136]], "pbc": [true, true, true], "volume": 535.2230510084191}, "properties": {}, "sites": [{"abc": [-0.0, 0.17197833, 0.17197833], "label": "Na", "properties": {}, "species": [{"element": "Na", "occu": 1.0}], "xyz": [-0.8303239557350562, 1.2661762268577592, 1.3152205357865352]}, {"abc": [0.0, 0.82802167, 0.82802167], "label": "Na", "properties": {}, "species": [{"element": "Na", "occu": 1.0}], "xyz": [-3.997749184264944, 6.096241043142242, 6.332373994213466]}, {"abc": [0.5, 0.57802167, 0.07802167], "label": "Na", "properties": {}, "species": [{"element": "Na", "occu": 1.0}], "xyz": [1.2377528407350566, 4.2894504956422415, -1.9605800682865353]}, {"abc": [0.5, 0.92197833, 0.42197833], "label": "Na", "properties": {}, "species": [{"element": "Na", "occu": 1.0}], "xyz": [-0.42289507073505544, 6.8218029493577585, 0.6698610032865351]}, {"abc": [0.5225939, 0.375, 0.3975939], "label": "Na", "properties": {}, "species": [{"element": "Na", "occu": 1.0}], "xyz": [2.41208368429423, 2.77781336125, 1.0715061894843263]}, {"abc": [0.9774061, 0.6024061, 0.125], "label": "Na", "properties": {}, "species": [{"element": "Na", "occu": 1.0}], "xyz": [4.977555506671474, 4.484357759317341, -3.397650608241613]}, {"abc": [0.0225939, 0.1475939, 0.625], "label": "Na", "properties": {}, "species": [{"element": "Na", "occu": 1.0}], "xyz": [-0.519468771671474, 1.0712689631826589, 5.309549245741613]}, {"abc": [0.4774061, 0.875, 0.8524061], "label": "Na", "properties": {}, "species": [{"element": "Na", "occu": 1.0}], "xyz": [-0.368033519294229, 6.45902199625, 4.664189713015675]}, {"abc": [0.28417086, 0.54783382, 0.32813719], "label": "S", "properties": {}, "species": [{"element": "S", "occu": 1.0}], "xyz": [-0.35399671507377595, 4.050418836875409, 1.139281793537993]}, {"abc": [0.21969364, 0.67186281, 0.95603368], "label": "S", "properties": {}, "species": [{"element": "S", "occu": 1.0}], "xyz": [-1.46256552661326, 4.944354137189272, 6.838078764039835]}, {"abc": [0.78030636, 0.73633904, 0.45216618], "label": "S", "properties": {}, "species": [{"element": "S", "occu": 1.0}], "xyz": [2.7428055448034727, 5.457229320186079, 0.10746295391198224]}, {"abc": [0.71969364, 0.70603368, 0.92186281], "label": "S", "properties": {}, "species": [{"element": "S", "occu": 1.0}], "xyz": [2.410510391508958, 5.215152117485956, 4.576645188447513]}, {"abc": [0.28030636, 0.20216618, 0.98633904], "label": "S", "properties": {}, "species": [{"element": "S", "occu": 1.0}], "xyz": [1.3059500027997621, 1.4713941491002236, 7.483433220279318]}, {"abc": [0.71582914, 0.04396632, 0.26366096], "label": "S", "properties": {}, "species": [{"element": "S", "occu": 1.0}], "xyz": [5.575883900765059, 0.34047457153841143, -0.4372493272648228]}, {"abc": [0.78417086, 0.07813719, 0.79783382], "label": "S", "properties": {}, "species": [{"element": "S", "occu": 1.0}], "xyz": [5.97413397265824, 0.5774587138694184, 4.0319253367968955]}, {"abc": [0.21582914, 0.01366096, 0.29396632], "label": "S", "properties": {}, "species": [{"element": "S", "occu": 1.0}], "xyz": [1.683973589151548, 0.09839750375522979, 1.7846438202512886]}, {"abc": [0.26270558, 0.51409617, 0.54438756], "label": "S", "properties": {}, "species": [{"element": "S", "occu": 1.0}], "xyz": [-0.3589866478368881, 3.792849320414252, 3.1978201237951436]}, {"abc": [0.96970661, 0.45561244, 0.71832002], "label": "S", "properties": {}, "species": [{"element": "S", "occu": 1.0}], "xyz": [5.640492125911804, 3.378315199273482, 2.1245404607591523]}, {"abc": [0.03029339, 0.74861141, 0.48590383], "label": "S", "properties": {}, "species": [{"element": "S", "occu": 1.0}], "xyz": [-3.375431360644191, 5.521497040912407, 3.261078007396388]}, {"abc": [0.46970661, 0.46832002, 0.70561244], "label": "S", "properties": {}, "species": [{"element": "S", "occu": 1.0}], "xyz": [1.5390046466858938, 3.455826203100141, 3.906452839782515]}, {"abc": [0.53029339, 0.23590383, 0.99861141], "label": "S", "properties": {}, "species": [{"element": "S", "occu": 1.0}], "xyz": [3.1622667985817183, 1.7289636320857478, 6.593681963373028]}, {"abc": [0.73729442, 0.28167998, 0.25138859], "label": "S", "properties": {}, "species": [{"element": "S", "occu": 1.0}], "xyz": [4.596062782569279, 2.0998005193998583, -0.9358440519506832]}, {"abc": [0.76270558, 0.29438756, 0.76409617], "label": "S", "properties": {}, "species": [{"element": "S", "occu": 1.0}], "xyz": [4.751097071503022, 2.1773113879714385, 3.533328043365432]}, {"abc": [0.23729442, 0.00138859, 0.53167998], "label": "S", "properties": {}, "species": [{"element": "S", "occu": 1.0}], "xyz": [1.9221897432293684, 0.000316046842672401, 3.843164363479028]}], "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"}}}