raw/materials_project/materials_project-part-146.jsonl

{"cif": "# generated using pymatgen\ndata_Li2S\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   3.79112043\n_cell_length_b   6.26620298\n_cell_length_c   7.19367041\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   Li2S\n_chemical_formula_sum   'Li8 S4'\n_cell_volume   170.89233168\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  Li  Li0  1  0.25000000  0.85810469  0.92853905  1.0\n  Li  Li1  1  0.75000000  0.14189531  0.07146095  1.0\n  Li  Li2  1  0.25000000  0.35810469  0.57146095  1.0\n  Li  Li3  1  0.75000000  0.64189531  0.42853905  1.0\n  Li  Li4  1  0.75000000  0.02095640  0.66637376  1.0\n  Li  Li5  1  0.25000000  0.97904360  0.33362624  1.0\n  Li  Li6  1  0.75000000  0.52095640  0.83362624  1.0\n  Li  Li7  1  0.25000000  0.47904360  0.16637376  1.0\n  S  S8  1  0.25000000  0.24448232  0.89041638  1.0\n  S  S9  1  0.75000000  0.75551768  0.10958362  1.0\n  S  S10  1  0.25000000  0.74448232  0.60958362  1.0\n  S  S11  1  0.75000000  0.25551768  0.39041638  1.0\n", "composition": {"Li": 8.0, "S": 4.0}, "description": "", "elements": ["Li", "S"], "formula": "Li2S", "identifiers": {"materials_project_id": "mp-1125"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 3.8953999999999995, "density": 1.7858446391124732, "energy_above_hull": 0.061509288333333245, "formation_energy_per_atom": -1.4419439997222228, "is_stable": false, "ordering": "Unknown", "theoretical": false, "total_magnetization": 0.0, "volume": 170.8923316814056}, "record_id": "mp-1125", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 3.79112043, "alpha": 90.0, "b": 6.26620298, "beta": 90.0, "c": 7.19367041, "gamma": 90.0, "matrix": [[3.79112043, -0.0, 0.0], [-0.0, 6.26620298, 0.0], [0.0, 0.0, 7.19367041]], "pbc": [true, true, true], "volume": 170.8923316814056}, "properties": {}, "sites": [{"abc": [0.25, 0.85810469, 0.92853905], "label": "Li", "properties": {}, "species": [{"element": "Li", "occu": 1.0}], "xyz": [0.9477801075, 5.377058165629976, 6.679603888514511]}, {"abc": [0.75, 0.14189531, 0.07146095], "label": "Li", "properties": {}, "species": [{"element": "Li", "occu": 1.0}], "xyz": [2.8433403225, 0.8891448143700238, 0.5140665214854895]}, {"abc": [0.25, 0.35810469, 0.57146095], "label": "Li", "properties": {}, "species": [{"element": "Li", "occu": 1.0}], "xyz": [0.9477801075, 2.2439566756299762, 4.11090172648549]}, {"abc": [0.75, 0.64189531, 0.42853905], "label": "Li", "properties": {}, "species": [{"element": "Li", "occu": 1.0}], "xyz": [2.8433403225, 4.022246304370023, 3.0827686835145105]}, {"abc": [0.75, 0.0209564, 0.66637376], "label": "Li", "properties": {}, "species": [{"element": "Li", "occu": 1.0}], "xyz": [2.8433403225, 0.131317056130072, 4.793673199312442]}, {"abc": [0.25, 0.9790436, 0.33362624], "label": "Li", "properties": {}, "species": [{"element": "Li", "occu": 1.0}], "xyz": [0.9477801075, 6.134885923869928, 2.3999972106875584]}, {"abc": [0.75, 0.5209564, 0.83362624], "label": "Li", "properties": {}, "species": [{"element": "Li", "occu": 1.0}], "xyz": [2.8433403225, 3.264418546130072, 5.9968324156875585]}, {"abc": [0.25, 0.4790436, 0.16637376], "label": "Li", "properties": {}, "species": [{"element": "Li", "occu": 1.0}], "xyz": [0.9477801075, 3.001784433869928, 1.1968379943124416]}, {"abc": [0.25, 0.24448232, 0.89041638], "label": "S", "properties": {}, "species": [{"element": "S", "occu": 1.0}], "xyz": [0.9477801075, 1.5319758421413137, 6.405361965385316]}, {"abc": [0.75, 0.75551768, 0.10958362], "label": "S", "properties": {}, "species": [{"element": "S", "occu": 1.0}], "xyz": [2.8433403225, 4.734227137858686, 0.7883084446146843]}, {"abc": [0.25, 0.74448232, 0.60958362], "label": "S", "properties": {}, "species": [{"element": "S", "occu": 1.0}], "xyz": [0.9477801075, 4.665077332141314, 4.385143649614684]}, {"abc": [0.75, 0.25551768, 0.39041638], "label": "S", "properties": {}, "species": [{"element": "S", "occu": 1.0}], "xyz": [2.8433403225, 1.6011256478586866, 2.808526760385316]}], "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_Li2S\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   4.00953374\n_cell_length_b   4.00953231\n_cell_length_c   4.00953300\n_cell_angle_alpha   59.99998603\n_cell_angle_beta   59.99999785\n_cell_angle_gamma   59.99999628\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   Li2S\n_chemical_formula_sum   'Li2 S1'\n_cell_volume   45.57916017\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  Li  Li0  1  0.25000000  0.25000000  0.25000000  1.0\n  Li  Li1  1  0.75000000  0.75000000  0.75000000  1.0\n  S  S2  1  0.00000000  0.00000000  0.00000000  1.0\n", "composition": {"Li": 2.0, "S": 1.0}, "description": "", "elements": ["Li", "S"], "formula": "Li2S", "identifiers": {"materials_project_id": "mp-1153"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 3.3862000000000005, "density": 1.6739402022406453, "energy_above_hull": 0.0, "formation_energy_per_atom": -1.503453288055556, "is_stable": true, "ordering": "Unknown", "theoretical": false, "total_magnetization": 0.0, "volume": 45.579160174025624}, "record_id": "mp-1153", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 4.009533739034128, "alpha": 59.99998603339616, "b": 4.009532307134338, "beta": 59.999997846961215, "c": 4.009533, "gamma": 59.99999627767066, "matrix": [[3.472358, 0.0, 2.004767], [1.157452, 3.273769, 2.004767], [0.0, 0.0, 4.009533]], "pbc": [true, true, true], "volume": 45.579160174025624}, "properties": {}, "sites": [{"abc": [0.25, 0.25, 0.25], "label": "Li", "properties": {}, "species": [{"element": "Li", "occu": 1.0}], "xyz": [1.1574525, 0.81844225, 2.00476675]}, {"abc": [0.75, 0.75, 0.75], "label": "Li", "properties": {}, "species": [{"element": "Li", "occu": 1.0}], "xyz": [3.4723574999999998, 2.4553267500000002, 6.01430025]}, {"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_Li2S\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   3.99635700\n_cell_length_b   3.99635672\n_cell_length_c   44.66346397\n_cell_angle_alpha   60.51829146\n_cell_angle_beta   60.51829112\n_cell_angle_gamma   59.99481179\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   Li2S\n_chemical_formula_sum   'Li22 S11'\n_cell_volume   508.28445891\n_cell_formula_units_Z   11\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  Li  Li0  1  0.52620700  0.52620700  0.03835500  1.0\n  Li  Li1  1  0.52215300  0.52215300  0.13034300  1.0\n  Li  Li2  1  0.75192200  0.75192200  0.06765400  1.0\n  Li  Li3  1  0.75520600  0.75520600  0.15768000  1.0\n  Li  Li4  1  0.53319900  0.53319900  0.21822200  1.0\n  Li  Li5  1  0.23772200  0.23772200  0.29880200  1.0\n  Li  Li6  1  0.74219400  0.74219400  0.25213000  1.0\n  Li  Li7  1  0.24617200  0.24617200  0.38741100  1.0\n  Li  Li8  1  0.24812100  0.24812100  0.47779500  1.0\n  Li  Li9  1  0.74652700  0.74652700  0.34185000  1.0\n  Li  Li10  1  0.74815200  0.74815200  0.43232300  1.0\n  Li  Li11  1  0.24846400  0.24846400  0.56859700  1.0\n  Li  Li12  1  0.74965800  0.74965800  0.52281100  1.0\n  Li  Li13  1  0.24853800  0.24853800  0.65949400  1.0\n  Li  Li14  1  0.74990700  0.74990700  0.61365500  1.0\n  Li  Li15  1  0.24838200  0.24838200  0.75043200  1.0\n  Li  Li16  1  0.74989000  0.74989000  0.70456100  1.0\n  Li  Li17  1  0.24761500  0.24761500  0.84155800  1.0\n  Li  Li18  1  0.74970900  0.74970900  0.79551500  1.0\n  Li  Li19  1  0.23938700  0.23938700  0.93471800  1.0\n  Li  Li20  1  0.74772900  0.74772900  0.88699000  1.0\n  Li  Li21  1  0.75473200  0.75473200  0.97602100  1.0\n  S  S22  1  0.98684100  0.98684100  0.00354300  1.0\n  S  S23  1  0.98673700  0.98673700  0.09450900  1.0\n  S  S24  1  0.98613400  0.98613400  0.18561000  1.0\n  S  S25  1  0.99714600  0.99714600  0.36440100  1.0\n  S  S26  1  0.99576600  0.99576600  0.27388300  1.0\n  S  S27  1  0.00057400  0.00057400  0.45439600  1.0\n  S  S28  1  0.00166800  0.00166800  0.63591900  1.0\n  S  S29  1  0.00157800  0.00157800  0.72682800  1.0\n  S  S30  1  0.00150000  0.00150000  0.54504200  1.0\n  S  S31  1  0.00108000  0.00108000  0.81787500  1.0\n  S  S32  1  0.99938900  0.99938900  0.90926200  1.0\n", "composition": {"Li": 22.0, "S": 11.0}, "description": "", "elements": ["Li", "S"], "formula": "Li2S", "identifiers": {"materials_project_id": "mp-32899"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 1.8753999999999997, "density": 1.6511712288045644, "energy_above_hull": 0.07512909393939537, "formation_energy_per_atom": -1.4283241941161604, "is_stable": false, "ordering": "NM", "theoretical": true, "total_magnetization": 8.95e-05, "volume": 508.28445890736646}, "record_id": "mp-32899", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 3.99635700410086, "alpha": 60.5182914633431, "b": 3.99635671893501, "beta": 60.51829111528644, "c": 44.66346396571723, "gamma": 59.994811793183345, "matrix": [[3.996357, 0.000181, -4e-06], [1.998335, 3.460856, -4e-06], [21.980393, 12.690386, 36.751074]], "pbc": [true, true, true], "volume": 508.2844589073664}, "properties": {}, "sites": [{"abc": [0.526207, 0.526207, 0.038355], "label": "Li", "properties": {"magmom": 0.0}, "species": [{"element": "Li", "occu": 1.0}], "xyz": [3.997506866759, 2.3079616516890002, 1.4095832336140002]}, {"abc": [0.522153, 0.522153, 0.130343], "label": "Li", "properties": {"magmom": 0.0}, "species": [{"element": "Li", "occu": 1.0}], "xyz": [5.9951367766749994, 3.461293835059, 4.790241061158]}, {"abc": [0.751922, 0.751922, 0.067654], "label": "Li", "properties": {"magmom": 0.0}, "species": [{"element": "Li", "occu": 1.0}], "xyz": [5.994602306046, 3.4609852375580004, 2.4863511450200004]}, {"abc": [0.755206, 0.755206, 0.15768], "label": "Li", "properties": {"magmom": -0.0}, "species": [{"element": "Li", "occu": 1.0}], "xyz": [7.993095734792, 4.614815973102001, 5.794903306672]}, {"abc": [0.533199, 0.533199, 0.218222], "label": "Li", "properties": {"magmom": 0.0}, "species": [{"element": "Li", "occu": 1.0}], "xyz": [7.992969100954, 4.614742881054999, 8.019888604836]}, {"abc": [0.237722, 0.237722, 0.298802], "label": "Li", "properties": {"magmom": -0.0}, "species": [{"element": "Li", "occu": 1.0}], "xyz": [7.992855560810001, 4.614677355286, 10.981292511572]}, {"abc": [0.742194, 0.742194, 0.25213], "label": "Li", "properties": {"magmom": 0.0}, "species": [{"element": "Li", "occu": 1.0}], "xyz": [9.991140921338001, 5.768387917358, 9.266042350068002]}, {"abc": [0.246172, 0.246172, 0.387411], "label": "Li", "properties": {"magmom": -0.0}, "species": [{"element": "Li", "occu": 1.0}], "xyz": [9.991171351547, 5.76840553101, 14.237768360038002]}, {"abc": [0.248121, 0.248121, 0.477795], "label": "Li", "properties": {"magmom": -0.0}, "species": [{"element": "Li", "occu": 1.0}], "xyz": [11.989530847167, 6.922158940347, 17.559477416862002]}, {"abc": [0.746527, 0.746527, 0.34185], "label": "Li", "properties": {"magmom": -0.0}, "species": [{"element": "Li", "occu": 1.0}], "xyz": [11.989196781734, 6.921966022599, 12.563348674684]}, {"abc": [0.748152, 0.748152, 0.432323], "label": "Li", "properties": {"magmom": -0.0}, "species": [{"element": "Li", "occu": 1.0}], "xyz": [13.987570252123, 8.075727500302001, 15.888328579686002]}, {"abc": [0.248464, 0.248464, 0.568597], "label": "Li", "properties": {"magmom": 0.0}, "species": [{"element": "Li", "occu": 1.0}], "xyz": [13.987450671709, 8.07565850561, 20.896548435466002]}, {"abc": [0.749658, 0.749658, 0.522811], "label": "Li", "properties": {"magmom": -0.0}, "species": [{"element": "Li", "occu": 1.0}], "xyz": [15.985560060059, 9.229267470392001, 19.21385975175]}, {"abc": [0.248538, 0.248538, 0.659494], "label": "Li", "properties": {"magmom": 0.0}, "species": [{"element": "Li", "occu": 1.0}], "xyz": [15.985846061438, 9.229432638590001, 24.237110808252]}, {"abc": [0.749907, 0.749907, 0.613655], "label": "Li", "properties": {"magmom": 0.0}, "species": [{"element": "Li", "occu": 1.0}], "xyz": [17.983839560059, 10.382974694389, 22.552474316214]}, {"abc": [0.248382, 0.248382, 0.750432], "label": "Li", "properties": {"magmom": 0.0}, "species": [{"element": "Li", "occu": 1.0}], "xyz": [17.983763868119997, 10.382931038886, 27.579179976912002]}, {"abc": [0.74989, 0.74989, 0.704561], "label": "Li", "properties": {"magmom": 0.0}, "species": [{"element": "Li", "occu": 1.0}], "xyz": [19.981887256352998, 11.536548086476, 25.893367449394002]}, {"abc": [0.247615, 0.247615, 0.841558], "label": "Li", "properties": {"magmom": 0.0}, "species": [{"element": "Li", "occu": 1.0}], "xyz": [19.982151231874, 11.536700538143, 30.928158352372]}, {"abc": [0.749709, 0.749709, 0.795515], "label": "Li", "properties": {"magmom": 0.0}, "species": [{"element": "Li", "occu": 1.0}], "xyz": [21.980006882022998, 12.690163007023001, 29.236024635438]}, {"abc": [0.239387, 0.239387, 0.934718], "label": "Li", "properties": {"magmom": 0.0}, "species": [{"element": "Li", "occu": 1.0}], "xyz": [21.980520317978, 12.690459485467, 34.351888472036]}, {"abc": [0.747729, 0.747729, 0.88699], "label": "Li", "properties": {"magmom": 0.0}, "species": [{"element": "Li", "occu": 1.0}], "xyz": [23.978793841538, 13.844163213113001, 32.597829145428]}, {"abc": [0.754732, 0.754732, 0.976021], "label": "Li", "properties": {"magmom": 0.0}, "species": [{"element": "Li", "occu": 1.0}], "xyz": [25.977711038797, 14.99823861119, 35.86981395869801]}, {"abc": [0.986841, 0.986841, 0.003543], "label": "S", "properties": {"magmom": -0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [5.9936843803710005, 3.4604552517150005, 0.13020116045400001]}, {"abc": [0.986737, 0.986737, 0.094509], "label": "S", "properties": {"magmom": -0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [7.992529362040999, 4.614488956743, 3.4732993587700003]}, {"abc": [0.986134, 0.986134, 0.18561], "label": "S", "properties": {"magmom": -0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [9.991350345457999, 5.768508806418, 6.821358956068]}, {"abc": [0.997146, 0.997146, 0.364401], "label": "S", "properties": {"magmom": 0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [13.987260338625, 8.075548549188, 13.392120139506]}, {"abc": [0.995766, 0.995766, 0.273883], "label": "S", "properties": {"magmom": 0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [11.989366450091001, 6.922063958180001, 10.065486434214]}, {"abc": [0.000574, 0.000574, 0.454396], "label": "S", "properties": {"magmom": 0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [9.991243610836001, 5.768447272094, 16.699541016712]}, {"abc": [0.001668, 0.001668, 0.635919], "label": "S", "properties": {"magmom": -0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [13.987748682423, 8.075830584450001, 23.370706213662004]}, {"abc": [0.001578, 0.001578, 0.726828], "label": "S", "properties": {"magmom": -0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [15.98542470738, 9.229189391994, 26.711709600648003]}, {"abc": [0.0015, 0.0015, 0.545042], "label": "S", "properties": {"magmom": -0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [11.989229399506002, 6.921984921712, 20.030878863108]}, {"abc": [0.00108, 0.00108, 0.817875], "label": "S", "properties": {"magmom": -0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [17.983688192235, 10.382887369710001, 30.057784639110004]}, {"abc": [0.999389, 0.999389, 0.909262], "label": "S", "properties": {"magmom": -0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [25.976965343154, 14.997808061525, 33.416347052276]}], "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_Li2S\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   3.92931199\n_cell_length_b   3.92931199\n_cell_length_c   7.10713500\n_cell_angle_alpha   90.00000000\n_cell_angle_beta   90.00000000\n_cell_angle_gamma   119.99999983\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   Li2S\n_chemical_formula_sum   'Li4 S2'\n_cell_volume   95.02945188\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  Li  Li0  1  0.33333300  0.66666700  0.59212500  1.0\n  Li  Li1  1  0.33333300  0.66666700  0.90787500  1.0\n  Li  Li2  1  0.66666700  0.33333300  0.40787500  1.0\n  Li  Li3  1  0.66666700  0.33333300  0.09212500  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": {"Li": 4.0, "S": 2.0}, "description": "", "elements": ["Li", "S"], "formula": "Li2S", "identifiers": {"materials_project_id": "mp-557142"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 3.1532000000000004, "density": 1.6057503666747135, "energy_above_hull": 0.1749633300000002, "formation_energy_per_atom": -1.3284899580555554, "is_stable": false, "ordering": "NM", "theoretical": true, "total_magnetization": 0.0007271, "volume": 95.0294518788338}, "record_id": "mp-557142", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 3.929311990131606, "alpha": 90.0, "b": 3.929311990131606, "beta": 90.0, "c": 7.107135, "gamma": 119.99999983384171, "matrix": [[1.964656, -3.402884, 0.0], [1.964656, 3.402884, 0.0], [0.0, 0.0, 7.107135]], "pbc": [true, true, true], "volume": 95.0294518788338}, "properties": {}, "sites": [{"abc": [0.333333, 0.666667, 0.592125], "label": "Li", "properties": {"magmom": 0.0}, "species": [{"element": "Li", "occu": 1.0}], "xyz": [1.9646559999999997, 1.1342969352560002, 4.208312311875001]}, {"abc": [0.333333, 0.666667, 0.907875], "label": "Li", "properties": {"magmom": 0.0}, "species": [{"element": "Li", "occu": 1.0}], "xyz": [1.9646559999999997, 1.1342969352560002, 6.452390188125]}, {"abc": [0.666667, 0.333333, 0.407875], "label": "Li", "properties": {"magmom": 0.0}, "species": [{"element": "Li", "occu": 1.0}], "xyz": [1.9646559999999997, -1.1342969352560002, 2.898822688125]}, {"abc": [0.666667, 0.333333, 0.092125], "label": "Li", "properties": {"magmom": 0.0}, "species": [{"element": "Li", "occu": 1.0}], "xyz": [1.9646559999999997, -1.1342969352560002, 0.654744811875]}, {"abc": [0.666667, 0.333333, 0.75], "label": "S", "properties": {"magmom": -0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [1.9646559999999997, -1.1342969352560002, 5.3303512500000005]}, {"abc": [0.333333, 0.666667, 0.25], "label": "S", "properties": {"magmom": -0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [1.9646559999999997, 1.1342969352560002, 1.77678375]}], "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_Li2S\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   36.82345544\n_cell_length_b   36.82345544\n_cell_length_c   36.82345536\n_cell_angle_alpha   6.22105896\n_cell_angle_beta   6.22105896\n_cell_angle_gamma   6.22105889\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   Li2S\n_chemical_formula_sum   'Li22 S11'\n_cell_volume   508.28435310\n_cell_formula_units_Z   11\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  Li  Li0  1  0.67483900  0.67590200  0.68592100  1.0\n  Li  Li1  1  0.03283500  0.04115500  0.05627300  1.0\n  Li  Li2  1  0.01188700  0.03621200  0.01900800  1.0\n  Li  Li3  1  0.37955300  0.39985000  0.37809100  1.0\n  Li  Li4  1  0.41139200  0.41322100  0.39380600  1.0\n  Li  Li5  1  0.41925600  0.43743900  0.44197600  1.0\n  Li  Li6  1  0.75186800  0.74036000  0.76021700  1.0\n  Li  Li7  1  0.78478000  0.79649900  0.80631600  1.0\n  Li  Li8  1  0.16898200  0.14698100  0.16070000  1.0\n  Li  Li9  1  0.11755100  0.12381600  0.09983200  1.0\n  Li  Li10  1  0.47396000  0.46782400  0.49050500  1.0\n  Li  Li11  1  0.52324100  0.53389000  0.51157500  1.0\n  Li  Li12  1  0.85047600  0.84334400  0.82916200  1.0\n  Li  Li13  1  0.89523500  0.87287100  0.89128900  1.0\n  Li  Li14  1  0.19202600  0.20671100  0.21492200  1.0\n  Li  Li15  1  0.24422900  0.26198000  0.24450800  1.0\n  Li  Li16  1  0.55803300  0.57146200  0.57355300  1.0\n  Li  Li17  1  0.61973200  0.60409900  0.61820700  1.0\n  Li  Li18  1  0.92053600  0.92953600  0.94462200  1.0\n  Li  Li19  1  0.98096500  0.98877900  0.96435900  1.0\n  Li  Li20  1  0.28208300  0.30139500  0.30346200  1.0\n  Li  Li21  1  0.66748300  0.65757400  0.65149800  1.0\n  S  S22  1  0.01391000  0.99179600  0.99788500  1.0\n  S  S23  1  0.37252200  0.36222400  0.36041900  1.0\n  S  S24  1  0.72854300  0.73291300  0.72241300  1.0\n  S  S25  1  0.46538700  0.45717700  0.44170800  1.0\n  S  S26  1  0.10378700  0.08918200  0.08001900  1.0\n  S  S27  1  0.80764100  0.81927500  0.82777500  1.0\n  S  S28  1  0.53474900  0.55879700  0.54167100  1.0\n  S  S29  1  0.91565500  0.91625300  0.89433000  1.0\n  S  S30  1  0.16777100  0.18926600  0.18787300  1.0\n  S  S31  1  0.27854900  0.26737100  0.27024200  1.0\n  S  S32  1  0.62252200  0.64639200  0.64005100  1.0\n", "composition": {"Li": 22.0, "S": 11.0}, "description": "", "elements": ["Li", "S"], "formula": "Li2S", "identifiers": {"materials_project_id": "mp-723352"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 1.921, "density": 1.6511715725064018, "energy_above_hull": 0.08199014303030427, "formation_energy_per_atom": -1.4214631450252517, "is_stable": false, "ordering": "NM", "theoretical": true, "total_magnetization": 0.0008898, "volume": 508.2843531047319}, "record_id": "mp-723352", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 36.82345543679317, "alpha": 6.221058958165574, "b": 36.82345543679317, "beta": 6.221058958165574, "c": 36.82345536020139, "gamma": 6.22105889488376, "matrix": [[36.769204, -1.998126, 0.0], [36.769204, 1.998126, 0.0], [36.660621, 0.0, 3.459152]], "pbc": [true, true, true], "volume": 508.2843531047319}, "properties": {}, "sites": [{"abc": [0.674839, 0.675902, 0.685921], "label": "Li", "properties": {"magmom": 0.0}, "species": [{"element": "Li", "occu": 1.0}], "xyz": [74.811961197105, 0.00212400793800005, 2.372704998992]}, {"abc": [0.032835, 0.041155, 0.056273], "label": "Li", "properties": {"magmom": 0.0}, "species": [{"element": "Li", "occu": 1.0}], "xyz": [4.783556529493, 0.016624408319999992, 0.19465686049599998]}, {"abc": [0.011887, 0.036212, 0.019008], "label": "Li", "properties": {"magmom": 0.0}, "species": [{"element": "Li", "occu": 1.0}], "xyz": [2.4654070271640003, 0.04860441495, 0.065751561216]}, {"abc": [0.379553, 0.39985, 0.378091], "label": "Li", "properties": {"magmom": 0.0}, "species": [{"element": "Li", "occu": 1.0}], "xyz": [42.519078759723, 0.040555963422000074, 1.307874238832]}, {"abc": [0.411392, 0.413221, 0.393806], "label": "Li", "properties": {"magmom": 0.0}, "species": [{"element": "Li", "occu": 1.0}], "xyz": [44.757536131578, 0.003654572454000027, 1.362234812512]}, {"abc": [0.419256, 0.437439, 0.441976], "label": "Li", "properties": {"magmom": 0.0}, "species": [{"element": "Li", "occu": 1.0}], "xyz": [47.703107847876, 0.03633192505799998, 1.528862164352]}, {"abc": [0.751868, 0.74036, 0.760217], "label": "Li", "properties": {"magmom": 0.0}, "species": [{"element": "Li", "occu": 1.0}], "xyz": [82.738063061269, -0.022994434007999942, 2.629706155984]}, {"abc": [0.78478, 0.796499, 0.806316], "label": "Li", "properties": {"magmom": 0.0}, "species": [{"element": "Li", "occu": 1.0}], "xyz": [87.702415414152, 0.023416038593999877, 2.789169604032]}, {"abc": [0.168982, 0.146981, 0.1607], "label": "Li", "properties": {"magmom": 0.0}, "species": [{"element": "Li", "occu": 1.0}], "xyz": [17.509069798151998, -0.043960770126000026, 0.5558857264]}, {"abc": [0.117551, 0.123816, 0.099832], "label": "Li", "properties": {"magmom": 0.0}, "species": [{"element": "Li", "occu": 1.0}], "xyz": [12.53477557754, 0.01251825938999998, 0.345334062464]}, {"abc": [0.47396, 0.467824, 0.490505], "label": "Li", "properties": {"magmom": 0.0}, "species": [{"element": "Li", "occu": 1.0}], "xyz": [52.610865923541, -0.012260501135999968, 1.69673135176]}, {"abc": [0.523241, 0.53389, 0.511575], "label": "Li", "properties": {"magmom": 0.0}, "species": [{"element": "Li", "occu": 1.0}], "xyz": [57.624522581799, 0.02127804377400011, 1.7696156844]}, {"abc": [0.850476, 0.843344, 0.829162], "label": "Li", "properties": {"magmom": 0.0}, "species": [{"element": "Li", "occu": 1.0}], "xyz": [92.678006948882, -0.014250634632000159, 2.8681973906239997]}, {"abc": [0.895235, 0.872871, 0.891289], "label": "Li", "properties": {"magmom": 0.0}, "species": [{"element": "Li", "occu": 1.0}], "xyz": [97.687058438093, -0.044686089864000245, 3.083104126928]}, {"abc": [0.192026, 0.206711, 0.214922], "label": "Li", "properties": {"magmom": 0.0}, "species": [{"element": "Li", "occu": 1.0}], "xyz": [22.540416081910003, 0.029342480309999974, 0.743447866144]}, {"abc": [0.244229, 0.26198, 0.244508], "label": "Li", "properties": {"magmom": 0.0}, "species": [{"element": "Li", "occu": 1.0}], "xyz": [27.576717107104002, 0.03546873462599992, 0.845790337216]}, {"abc": [0.558033, 0.571462, 0.573553], "label": "Li", "properties": {"magmom": 0.0}, "species": [{"element": "Li", "occu": 1.0}], "xyz": [62.557441228393, 0.026832834054000054, 1.9840070070559999]}, {"abc": [0.619732, 0.604099, 0.618207], "label": "Li", "properties": {"magmom": 0.0}, "species": [{"element": "Li", "occu": 1.0}], "xyz": [67.663144227071, -0.031236703757999695, 2.1384719804639998]}, {"abc": [0.920536, 0.929536, 0.944622], "label": "Li", "properties": {"magmom": 0.0}, "species": [{"element": "Li", "occu": 1.0}], "xyz": [102.65610391294999, 0.017983134000000067, 3.267591080544]}, {"abc": [0.980965, 0.988779, 0.964359], "label": "Li", "properties": {"magmom": 0.0}, "species": [{"element": "Li", "occu": 1.0}], "xyz": [107.779918770715, 0.01561335656399998, 3.335864363568]}, {"abc": [0.282083, 0.301395, 0.303462], "label": "Li", "properties": {"magmom": 0.0}, "species": [{"element": "Li", "occu": 1.0}], "xyz": [32.579126981414, 0.03858780931200012, 1.049721184224]}, {"abc": [0.667483, 0.657574, 0.651498], "label": "Li", "properties": {"magmom": 0.0}, "species": [{"element": "Li", "occu": 1.0}], "xyz": [72.605612404886, -0.01979943053400013, 2.253630609696]}, {"abc": [0.01391, 0.991796, 0.997885], "label": "S", "properties": {"magmom": 0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [73.56209286460901, 1.953939441636, 3.45183589352]}, {"abc": [0.372522, 0.362224, 0.360419], "label": "S", "properties": {"magmom": 0.001}, "species": [{"element": "S", "occu": 1.0}], "xyz": [40.229209922383006, -0.020576701548000065, 1.246744104688]}, {"abc": [0.728543, 0.732913, 0.722413], "label": "S", "properties": {"magmom": 0.001}, "species": [{"element": "S", "occu": 1.0}], "xyz": [80.220682999497, 0.008731810620000058, 2.498936373776]}, {"abc": [0.465387, 0.457177, 0.441708], "label": "S", "properties": {"magmom": 0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [50.115233499724006, -0.016404614459999967, 1.527935111616]}, {"abc": [0.103787, 0.089182, 0.080019], "label": "S", "properties": {"magmom": 0.001}, "species": [{"element": "S", "occu": 1.0}], "xyz": [10.028862758475, -0.029182630230000006, 0.27679788388800003]}, {"abc": [0.807641, 0.819275, 0.827775], "label": "S", "properties": {"magmom": 0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [90.167151843139, 0.02324619788399973, 2.8633995468]}, {"abc": [0.534749, 0.558797, 0.541671], "label": "S", "properties": {"magmom": 0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [60.066811195075005, 0.04805093404799998, 1.8737223229920001]}, {"abc": [0.915655, 0.916253, 0.89433], "label": "S", "properties": {"magmom": 0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [100.14449214016199, 0.0011948793480001108, 3.09362340816]}, {"abc": [0.167771, 0.189266, 0.187873], "label": "S", "properties": {"magmom": 0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [20.015507137681002, 0.042949718369999945, 0.6498812636960001]}, {"abc": [0.278549, 0.267371, 0.270242], "label": "S", "properties": {"magmom": -0.001}, "species": [{"element": "S", "occu": 1.0}], "xyz": [29.980283387962, -0.022335052427999935, 0.9348081547839999]}, {"abc": [0.622522, 0.646392, 0.640051], "label": "S", "properties": {"magmom": -0.001}, "species": [{"element": "S", "occu": 1.0}], "xyz": [70.121624856127, 0.04769526761999998, 2.2140336967520002]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Triclinic", "hall": "P 1", "number": 1, "point_group": "1", "symbol": "P1", "symprec": 0.1, "version": "2.7.0"}}}
{"cif": "# generated using pymatgen\ndata_LiS\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   3.55200525\n_cell_length_b   3.55200525\n_cell_length_c   3.55200525\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   LiS\n_chemical_formula_sum   'Li1 S1'\n_cell_volume   31.68880045\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  Li  Li0  1  0.50000000  0.50000000  0.50000000  1.0\n  S  S1  1  0.00000000  0.00000000  0.00000000  1.0\n", "composition": {"Li": 1.0, "S": 1.0}, "description": "", "elements": ["Li", "S"], "formula": "LiS", "identifiers": {"materials_project_id": "mp-32641"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 2.0439709299340976, "energy_above_hull": 0.43029531750000016, "formation_energy_per_atom": -0.7548477854166662, "is_stable": false, "ordering": "NM", "theoretical": true, "total_magnetization": 0.0575722, "volume": 31.68880044902687}, "record_id": "mp-32641", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 3.552005251293697, "alpha": 59.99999999999999, "b": 3.552005251293697, "beta": 59.99999999999999, "c": 3.552005251293697, "gamma": 59.99999999999999, "matrix": [[0.0, 2.511647, 2.511647], [2.511647, 0.0, 2.511647], [2.511647, 2.511647, 0.0]], "pbc": [true, true, true], "volume": 31.68880044902687}, "properties": {}, "sites": [{"abc": [0.5, 0.5, 0.5], "label": "Li", "properties": {"magmom": 0.0}, "species": [{"element": "Li", "occu": 1.0}], "xyz": [2.511647, 2.511647, 2.511647]}, {"abc": [0.0, 0.0, 0.0], "label": "S", "properties": {"magmom": 0.033}, "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_LiS\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   4.29883593\n_cell_length_b   4.29883593\n_cell_length_c   4.29883593\n_cell_angle_alpha   139.26273370\n_cell_angle_beta   139.26273370\n_cell_angle_gamma   58.97446239\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   LiS\n_chemical_formula_sum   'Li1 S1'\n_cell_volume   33.50962344\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  Li  Li0  1  0.50000000  0.50000000  0.00000000  1.0\n  S  S1  1  0.75000000  0.25000000  0.50000000  1.0\n", "composition": {"Li": 1.0, "S": 1.0}, "description": "", "elements": ["Li", "S"], "formula": "LiS", "identifiers": {"materials_project_id": "mp-1057216"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 1.9329070358290157, "energy_above_hull": 0.30924872250000046, "formation_energy_per_atom": -0.8758943804166659, "is_stable": false, "ordering": "NM", "theoretical": false, "total_magnetization": 0.0003073, "volume": 33.509623443692156}, "record_id": "mp-1057216", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 4.298835929312958, "alpha": 139.2627336960924, "b": 4.298835929312958, "beta": 139.2627336960924, "c": 4.298835929312958, "gamma": 58.97446238707229, "matrix": [[-1.496248, 1.496248, 3.741988], [1.496248, -1.496248, 3.741988], [1.496248, 1.496248, -3.741988]], "pbc": [true, true, true], "volume": 33.509623443692156}, "properties": {}, "sites": [{"abc": [0.5, 0.5, 0.0], "label": "Li", "properties": {"magmom": 0.0}, "species": [{"element": "Li", "occu": 1.0}], "xyz": [0.0, 0.0, 3.741988]}, {"abc": [0.75, 0.25, 0.5], "label": "S", "properties": {"magmom": 0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [-1.1102230246251565e-16, 1.496248, 1.870994]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Tetragonal", "hall": "I -4 -2", "number": 119, "point_group": "-42m", "symbol": "I-4m2", "symprec": 0.1, "version": "2.7.0"}}}
{"cif": "# generated using pymatgen\ndata_LiS\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   7.75944595\n_cell_length_b   7.75944595\n_cell_length_c   7.75944595\n_cell_angle_alpha   144.12837251\n_cell_angle_beta   144.12837251\n_cell_angle_gamma   51.63537380\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   LiS\n_chemical_formula_sum   'Li4 S4'\n_cell_volume   159.53202414\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  Li  Li0  1  0.72330500  0.72330500  0.00000000  1.0\n  Li  Li1  1  0.27669500  0.27669500  0.00000000  1.0\n  Li  Li2  1  0.00000000  0.50000000  0.50000000  1.0\n  Li  Li3  1  0.50000000  0.00000000  0.50000000  1.0\n  S  S4  1  0.03652800  0.72157600  0.00000000  1.0\n  S  S5  1  0.72157600  0.03652800  0.00000000  1.0\n  S  S6  1  0.96347200  0.96347200  0.68504800  1.0\n  S  S7  1  0.27842400  0.27842400  0.31495200  1.0\n", "composition": {"Li": 4.0, "S": 4.0}, "description": "", "elements": ["Li", "S"], "formula": "LiS", "identifiers": {"materials_project_id": "mp-1180520"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.4295, "density": 1.6240247002896275, "energy_above_hull": 0.21188733000000015, "formation_energy_per_atom": -0.9732557729166662, "is_stable": false, "ordering": "NM", "theoretical": true, "total_magnetization": 8.36e-05, "volume": 159.53202413914588}, "record_id": "mp-1180520", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 7.759445946887703, "alpha": 144.1283725061844, "b": 7.759445946887703, "beta": 144.1283725061844, "c": 7.759445946887703, "gamma": 51.63537380160782, "matrix": [[-2.389532, 2.389532, 6.984932], [2.389532, -2.389532, 6.984932], [2.389532, 2.389532, -6.984932]], "pbc": [true, true, true], "volume": 159.53202413914588}, "properties": {}, "sites": [{"abc": [0.723305, 0.723305, 0.0], "label": "Li", "properties": {"magmom": 0.0}, "species": [{"element": "Li", "occu": 1.0}], "xyz": [0.0, 0.0, 10.104472480519998]}, {"abc": [0.276695, 0.276695, 0.0], "label": "Li", "properties": {"magmom": 0.0}, "species": [{"element": "Li", "occu": 1.0}], "xyz": [0.0, 0.0, 3.86539151948]}, {"abc": [0.0, 0.5, 0.5], "label": "Li", "properties": {"magmom": 0.0}, "species": [{"element": "Li", "occu": 1.0}], "xyz": [2.389532, 0.0, 0.0]}, {"abc": [0.5, 0.0, 0.5], "label": "Li", "properties": {"magmom": 0.0}, "species": [{"element": "Li", "occu": 1.0}], "xyz": [0.0, 2.389532, 0.0]}, {"abc": [0.036528, 0.721576, 0.0], "label": "S", "properties": {"magmom": 0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [1.636944117536, -1.636944117536, 5.295304888927999]}, {"abc": [0.721576, 0.036528, 0.0], "label": "S", "properties": {"magmom": 0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [-1.636944117536, 1.636944117536, 5.295304888927999]}, {"abc": [0.963472, 0.963472, 0.685048], "label": "S", "properties": {"magmom": 0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [1.636944117536, 1.636944117536, 8.674559111072]}, {"abc": [0.278424, 0.278424, 0.314952], "label": "S", "properties": {"magmom": 0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [0.752587882464, 0.752587882464, 1.6896271110719998]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Tetragonal", "hall": "I -4 2", "number": 121, "point_group": "-42m", "symbol": "I-42m", "symprec": 0.1, "version": "2.7.0"}}}
{"cif": "# generated using pymatgen\ndata_LiS4\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   12.35602000\n_cell_length_b   12.86585511\n_cell_length_c   13.38132891\n_cell_angle_alpha   95.66762429\n_cell_angle_beta   92.33615182\n_cell_angle_gamma   89.87000746\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   LiS4\n_chemical_formula_sum   'Li2 S8'\n_cell_volume   2115.07846240\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  Li  Li0  1  0.35250400  0.68277400  0.52381000  1.0\n  Li  Li1  1  0.47829500  0.51776000  0.46648600  1.0\n  S  S2  1  0.53634600  0.70209500  0.49244000  1.0\n  S  S3  1  0.56990100  0.63465900  0.62495800  1.0\n  S  S4  1  0.70468700  0.54241700  0.60532400  1.0\n  S  S5  1  0.66098600  0.41252600  0.50543400  1.0\n  S  S6  1  0.57881700  0.30974900  0.58829300  1.0\n  S  S7  1  0.41631000  0.30426200  0.54377600  1.0\n  S  S8  1  0.33211700  0.43044700  0.60975900  1.0\n  S  S9  1  0.28343400  0.51331100  0.48972100  1.0\n", "composition": {"Li": 2.0, "S": 8.0}, "description": "", "elements": ["Li", "S"], "formula": "LiS4", "identifiers": {"materials_project_id": "mp-995393"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 2.1584999999999996, "density": 0.21229145551583373, "energy_above_hull": 0.0, "formation_energy_per_atom": -0.6121847696666656, "is_stable": true, "ordering": "NM", "theoretical": true, "total_magnetization": 0.0002742, "volume": 2115.0784624047956}, "record_id": "mp-995393", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 12.35602, "alpha": 95.66762429412594, "b": 12.865855113119531, "beta": 92.3361518180965, "c": 13.381328908539466, "gamma": 89.87000745585101, "matrix": [[-12.35602, 0.0, 0.0], [-0.02919, -12.865822, 0.0], [0.545453, 1.320272, 13.304861]], "pbc": [true, true, true], "volume": 2115.0784624047956}, "properties": {}, "sites": [{"abc": [0.352504, 0.682774, 0.52381], "label": "Li", "properties": {"magmom": -0.0}, "species": [{"element": "Li", "occu": 1.0}], "xyz": [-4.089762911209999, -8.092877073908, 6.96921924041]}, {"abc": [0.478295, 0.51776, 0.466486], "label": "Li", "properties": {"magmom": -0.0}, "species": [{"element": "Li", "occu": 1.0}], "xyz": [-5.670489812142, -6.045519594528, 6.206531388446001]}, {"abc": [0.536346, 0.702095, 0.49244], "label": "S", "properties": {"magmom": 0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [-6.378993180649999, -8.38287455341, 6.55184575084]}, {"abc": [0.569901, 0.634659, 0.624958], "label": "S", "properties": {"magmom": 0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [-6.719348634256, -7.340295176122, 8.314979320838]}, {"abc": [0.704687, 0.542417, 0.605324], "label": "S", "properties": {"magmom": 0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [-8.392784026198, -6.179448243646, 8.053751679964]}, {"abc": [0.660986, 0.412526, 0.505434], "label": "S", "properties": {"magmom": 0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [-7.903507378057998, -4.640175728324, 6.724729114674001]}, {"abc": [0.578817, 0.309749, 0.588293], "label": "S", "properties": {"magmom": 0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [-6.840029819921001, -3.208468722982, 7.827156592273]}, {"abc": [0.41631, 0.304262, 0.543776], "label": "S", "properties": {"magmom": 0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [-4.856211843452, -3.1966485062919996, 7.234864095136001]}, {"abc": [0.332117, 0.430447, 0.609759], "label": "S", "properties": {"magmom": 0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [-3.7836141664429994, -4.733006747986, 8.112758738499002]}, {"abc": [0.283434, 0.513311, 0.489721], "label": "S", "properties": {"magmom": 0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [-3.249979932157, -5.95760303253, 6.515669833781001]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Triclinic", "hall": "P 1", "number": 1, "point_group": "1", "symbol": "P1", "symprec": 0.1, "version": "2.7.0"}}}
{"cif": "# generated using pymatgen\ndata_LiS4\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   12.58265738\n_cell_length_b   11.77495974\n_cell_length_c   13.06503333\n_cell_angle_alpha   86.59073602\n_cell_angle_beta   95.84073235\n_cell_angle_gamma   96.19317079\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   LiS4\n_chemical_formula_sum   'Li2 S8'\n_cell_volume   1912.12910262\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  Li  Li0  1  0.66508951  0.63205283  0.56831852  1.0\n  Li  Li1  1  0.52361213  0.51764479  0.43744715  1.0\n  S  S2  1  0.70872023  0.47654901  0.48170818  1.0\n  S  S3  1  0.65735162  0.42010276  0.62112892  1.0\n  S  S4  1  0.53796988  0.28808586  0.59970938  1.0\n  S  S5  1  0.40654778  0.34348314  0.51266244  1.0\n  S  S6  1  0.31627087  0.42032417  0.61048946  1.0\n  S  S7  1  0.29371552  0.58101181  0.54813710  1.0\n  S  S8  1  0.41886603  0.69623061  0.59252901  1.0\n  S  S9  1  0.52185643  0.71111702  0.47787185  1.0\n", "composition": {"Li": 2.0, "S": 8.0}, "description": "", "elements": ["Li", "S"], "formula": "LiS4", "identifiers": {"materials_project_id": "mp-1143546"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 2.4989, "density": 0.2348236239377652, "energy_above_hull": 0.21230688803125108, "formation_energy_per_atom": -0.24543709558333263, "is_stable": false, "ordering": "Unknown", "theoretical": true, "total_magnetization": 0.0, "volume": 1912.1291026200445}, "record_id": "mp-1143546", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 12.582657376771975, "alpha": 86.590736019904, "b": 11.774959735188766, "beta": 95.84073234814456, "c": 13.065033327948194, "gamma": 96.19317079013598, "matrix": [[12.55073242, -0.65681936, -0.60907365], [-0.6427961, 11.75297359, 0.322648], [-0.679973, 0.383186, 13.04169855]], "pbc": [true, true, true], "volume": 1912.1291026200447}, "properties": {}, "sites": [{"abc": [0.66508951, 0.63205283, 0.56831852], "label": "Li", "properties": {"selective_dynamics": [true, true, true]}, "species": [{"element": "Li", "occu": 1.0}], "xyz": [7.554638132240992, 7.209428252578566, 7.210680904283575]}, {"abc": [0.52361213, 0.51764479, 0.43744715], "label": "Li", "properties": {"selective_dynamics": [true, true, true]}, "species": [{"element": "Li", "occu": 1.0}], "xyz": [5.9415234323719845, 5.907570585376158, 5.553152566857178]}, {"abc": [0.70872023, 0.47654901, 0.48170818], "label": "S", "properties": {"selective_dynamics": [true, true, true]}, "species": [{"element": "S", "occu": 1.0}], "xyz": [8.261085566004853, 5.319950591644473, 6.004387640292679]}, {"abc": [0.65735162, 0.42010276, 0.62112892], "label": "S", "properties": {"selective_dynamics": [true, true, true]}, "species": [{"element": "S", "occu": 1.0}], "xyz": [7.5578529776271255, 4.743703279361865, 7.835745900108733]}, {"abc": [0.53796988, 0.28808586, 0.59970938], "label": "S", "properties": {"selective_dynamics": [true, true, true]}, "species": [{"element": "S", "occu": 1.0}], "xyz": [6.158949360379623, 3.2623167104362407, 7.586515999723016]}, {"abc": [0.40654778, 0.34348314, 0.51266244], "label": "S", "properties": {"selective_dynamics": [true, true, true]}, "species": [{"element": "S", "occu": 1.0}], "xyz": [4.533086162603153, 3.9663648900950923, 6.549195608278185]}, {"abc": [0.31627087, 0.42032417, 0.61048946], "label": "S", "properties": {"selective_dynamics": [true, true, true]}, "species": [{"element": "S", "occu": 1.0}], "xyz": [3.2841319748142874, 4.966257053048187, 7.904804004894867]}, {"abc": [0.29371552, 0.58101181, 0.5481371], "label": "S", "properties": {"selective_dynamics": [true, true, true]}, "species": [{"element": "S", "occu": 1.0}], "xyz": [2.9401543453009173, 6.8457368813402315, 7.157206736916037]}, {"abc": [0.41886603, 0.69623061, 0.59252901], "label": "S", "properties": {"selective_dynamics": [true, true, true]}, "species": [{"element": "S", "occu": 1.0}], "xyz": [4.406637413032342, 8.134709475355109, 7.697101882652106]}, {"abc": [0.52185643, 0.71111702, 0.47787185], "label": "S", "properties": {"selective_dynamics": [true, true, true]}, "species": [{"element": "S", "occu": 1.0}], "xyz": [5.767637212026789, 8.198087951809116, 6.143852096903708]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Triclinic", "hall": "P 1", "number": 1, "point_group": "1", "symbol": "P1", "symprec": 0.1, "version": "2.7.0"}}}