Buckets:
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"occu": 1.0}], "xyz": [3.4521559731179994, 5.5147336905, 8.687157137810999]}, {"abc": [0.971143, 0.286051, 0.952351], "label": "S", "properties": {"magmom": 0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [5.842750026881999, -5.514733690500001, 18.289387637810997]}, {"abc": [0.713949, 0.685092, 0.952351], "label": "S", "properties": {"magmom": 0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [6.501977292572999, -0.23228802862499887, 18.289387637810997]}, {"abc": [0.685092, 0.971143, 0.452351], "label": "S", "properties": {"magmom": 0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [7.6972743194549995, 2.302603280875, 8.687157137810999]}, {"abc": [0.685092, 0.971143, 0.047649], "label": "S", "properties": {"magmom": 0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [7.6972743194549995, 2.302603280875, 0.9150733621889998]}, {"abc": [0.366318, 0.38217, 0.642727], "label": "S", "properties": {"magmom": -0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [3.4785628010639997, 0.1276026555000005, 12.343225605147]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Hexagonal", "hall": "-P 6c", "number": 176, "point_group": "6/m", "symbol": "P6_3/m", "symprec": 0.1, "version": "2.7.0"}}} | |
| {"cif": "# generated using pymatgen\ndata_Mo21S8\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 11.75994537\n_cell_length_b 11.75994537\n_cell_length_c 11.75994537\n_cell_angle_alpha 91.04373190\n_cell_angle_beta 91.04373190\n_cell_angle_gamma 164.48680823\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Mo21S8\n_chemical_formula_sum 'Mo21 S8'\n_cell_volume 431.00589361\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 Mo Mo0 1 0.34774200 0.44485800 0.79260000 1.0\n Mo Mo1 1 0.65225800 0.55514200 0.20740000 1.0\n Mo Mo2 1 0.55514200 0.34774200 0.90288400 1.0\n Mo Mo3 1 0.44485800 0.65225800 0.09711600 1.0\n Mo Mo4 1 0.02212300 0.27945900 0.30158200 1.0\n Mo Mo5 1 0.97787700 0.72054100 0.69841800 1.0\n Mo Mo6 1 0.72054100 0.02212300 0.74266500 1.0\n Mo Mo7 1 0.27945900 0.97787700 0.25733500 1.0\n Mo Mo8 1 0.19459400 0.19706100 0.39165500 1.0\n Mo Mo9 1 0.80540600 0.80293900 0.60834500 1.0\n Mo Mo10 1 0.80293900 0.19459400 0.99753300 1.0\n Mo Mo11 1 0.19706100 0.80540600 0.00246700 1.0\n Mo Mo12 1 0.44832600 0.07689100 0.52521700 1.0\n Mo Mo13 1 0.55167400 0.92310900 0.47478300 1.0\n Mo Mo14 1 0.92310900 0.44832600 0.37143500 1.0\n Mo Mo15 1 0.07689100 0.55167400 0.62856500 1.0\n Mo Mo16 1 0.18450700 0.38508500 0.56959300 1.0\n Mo Mo17 1 0.81549300 0.61491500 0.43040700 1.0\n Mo Mo18 1 0.61491500 0.18450700 0.79942200 1.0\n Mo Mo19 1 0.38508500 0.81549300 0.20057800 1.0\n Mo Mo20 1 0.00000000 0.00000000 0.00000000 1.0\n S S21 1 0.06246800 0.13420200 0.19666900 1.0\n S S22 1 0.93753200 0.86579800 0.80333100 1.0\n S S23 1 0.86579800 0.06246800 0.92826600 1.0\n S S24 1 0.13420200 0.93753200 0.07173400 1.0\n S S25 1 0.36530100 0.21306000 0.57836100 1.0\n S S26 1 0.63469900 0.78694000 0.42163900 1.0\n S S27 1 0.78694000 0.36530100 0.15224100 1.0\n S S28 1 0.21306000 0.63469900 0.84775900 1.0\n", "composition": {"Mo": 21.0, "S": 8.0}, "description": "", "elements": ["Mo", "S"], "formula": "Mo21S8", "identifiers": {"materials_project_id": "mp-1210708"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 8.750497433105663, "energy_above_hull": 0.27701578655172554, "formation_energy_per_atom": -0.12276733560345135, "is_stable": false, "ordering": "NM", "theoretical": true, "total_magnetization": 0.0109034, "volume": 431.00589360857384}, "record_id": "mp-1210708", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 11.759945365739545, "alpha": 91.04373189702036, "b": 11.759945365739545, "beta": 91.04373189702036, "c": 11.759945365739545, "gamma": 164.4868082309796, "matrix": [[-8.239453, 8.239453, 1.587181], [8.239453, -8.239453, 1.587181], [8.239453, 8.239453, -1.587181]], "pbc": [true, true, true], "volume": 431.00589360857384}, "properties": {}, "sites": [{"abc": [0.347742, 0.444858, 0.7926], "label": "Mo", "properties": {"magmom": -0.001}, "species": [{"element": "Mo", "occu": 1.0}], "xyz": [7.330773165347999, 5.730407730251999, 0.0]}, {"abc": [0.652258, 0.555142, 0.2074], "label": "Mo", "properties": {"magmom": -0.001}, "species": [{"element": "Mo", "occu": 1.0}], "xyz": [0.9086798346519998, 2.509045269748, 1.587181]}, {"abc": [0.555142, 0.347742, 0.902884], "label": "Mo", "properties": {"magmom": -0.001}, "species": [{"element": "Mo", "occu": 1.0}], "xyz": [5.730407730251999, 9.148132834652, 0.0]}, {"abc": [0.444858, 0.652258, 0.097116], "label": "Mo", "properties": {"magmom": -0.001}, "species": [{"element": "Mo", "occu": 1.0}], "xyz": [2.5090452697480004, -0.9086798346520004, 1.587181]}, {"abc": [0.022123, 0.279459, 0.301582], "label": "Mo", "properties": {"magmom": -0.0}, "species": [{"element": "Mo", "occu": 1.0}], "xyz": [4.605178591854, 0.3645628374380001, 0.0]}, {"abc": [0.977877, 0.720541, 0.698418], "label": "Mo", "properties": {"magmom": -0.0}, "species": [{"element": "Mo", "occu": 1.0}], "xyz": [3.634274408146, 7.874890162561998, 1.587181]}, {"abc": [0.720541, 0.022123, 0.742665], "label": "Mo", "properties": {"magmom": -0.0}, "species": [{"element": "Mo", "occu": 1.0}], "xyz": [0.3645710768909991, 11.873735647598998, -1.5871809999623565e-06]}, {"abc": [0.279459, 0.977877, 0.257335], "label": "Mo", "properties": {"magmom": -0.0}, "species": [{"element": "Mo", "occu": 1.0}], "xyz": [7.874881923108999, -3.6342826475989995, 1.587182587181]}, {"abc": [0.194594, 0.197061, 0.391655], "label": "Mo", "properties": {"magmom": -0.0}, "species": [{"element": "Mo", "occu": 1.0}], "xyz": [3.2473496952659993, 3.206696234164, 0.0]}, {"abc": [0.805406, 0.802939, 0.608345], "label": "Mo", "properties": {"magmom": -0.0}, "species": [{"element": "Mo", "occu": 1.0}], "xyz": [4.992103304734, 5.032756765836, 1.5871809999999997]}, {"abc": [0.802939, 0.194594, 0.997533], "label": "Mo", "properties": {"magmom": -0.0}, "species": [{"element": "Mo", "occu": 1.0}], "xyz": [3.206696234164, 13.231556304734, 0.0]}, {"abc": [0.197061, 0.805406, 0.002467], "label": "Mo", "properties": {"magmom": -0.0}, "species": [{"element": "Mo", "occu": 1.0}], "xyz": [5.032756765835999, -4.992103304733999, 1.587181]}, {"abc": [0.448326, 0.076891, 0.525217], "label": "Mo", "properties": {"magmom": -0.0}, "species": [{"element": "Mo", "occu": 1.0}], "xyz": [1.2670795612460002, 7.387922011356, -1.1102230246251565e-16]}, {"abc": [0.551674, 0.923109, 0.474783], "label": "Mo", "properties": {"magmom": -0.0}, "species": [{"element": "Mo", "occu": 1.0}], "xyz": [6.9723734387539995, 0.8515309886439995, 1.5871809999999997]}, {"abc": [0.923109, 0.448326, 0.371435], "label": "Mo", "properties": {"magmom": -0.0}, "species": [{"element": "Mo", "occu": 1.0}], "xyz": [-0.8515309886439999, 6.9723734387539995, 1.5871809999999997]}, {"abc": [0.076891, 0.551674, 0.628565], "label": "Mo", "properties": {"magmom": -0.0}, "species": [{"element": "Mo", "occu": 1.0}], "xyz": [9.090983988643998, 1.2670795612460006, 0.0]}, {"abc": [0.184507, 0.385085, 0.569593], "label": "Mo", "properties": {"magmom": -0.0}, "species": [{"element": "Mo", "occu": 1.0}], "xyz": [6.345787756462999, 3.040481748795, -1.5871809999623565e-06]}, {"abc": [0.815493, 0.614915, 0.430407], "label": "Mo", "properties": {"magmom": -0.0}, "species": [{"element": "Mo", "occu": 1.0}], "xyz": [1.8936652435369998, 5.198971251204999, 1.5871825871810004]}, {"abc": [0.614915, 0.184507, 0.799422], "label": "Mo", "properties": {"magmom": -0.0}, "species": [{"element": "Mo", "occu": 1.0}], "xyz": [3.040473509342, 10.133126482989999, 0.0]}, {"abc": [0.385085, 0.815493, 0.200578], "label": "Mo", "properties": {"magmom": -0.0}, "species": [{"element": "Mo", "occu": 1.0}], "xyz": [5.198979490657999, -1.8936734829899995, 1.5871810000000002]}, {"abc": [0.0, 0.0, 0.0], "label": "Mo", "properties": {"magmom": -0.001}, "species": [{"element": "Mo", "occu": 1.0}], "xyz": [0.0, 0.0, 0.0]}, {"abc": [0.062468, 0.134202, 0.196669], "label": "S", "properties": {"magmom": -0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [2.2114939035589996, 1.0293960605550003, 1.5871810000178677e-06]}, {"abc": [0.937532, 0.865798, 0.803331], "label": "S", "properties": {"magmom": -0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [6.027959096441, 7.210056939445, 1.5871794128189998]}, {"abc": [0.865798, 0.062468, 0.928266], "label": "S", "properties": {"magmom": 0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [1.0294043000080002, 14.267403856987999, -2.220446049250313e-16]}, {"abc": [0.134202, 0.937532, 0.071734], "label": "S", "properties": {"magmom": 0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [7.210048699991999, -6.027950856987999, 1.587181]}, {"abc": [0.365301, 0.21306, 0.578361], "label": "S", "properties": {"magmom": 0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [3.5109957123599997, 6.019760840705999, 0.0]}, {"abc": [0.634699, 0.78694, 0.421639], "label": "S", "properties": {"magmom": 0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [4.7284572876399995, 2.219692159294, 1.587181]}, {"abc": [0.78694, 0.365301, 0.152241], "label": "S", "properties": {"magmom": 0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [-2.2196921592940004, 4.7284572876399995, 1.5871809999999997]}, {"abc": [0.21306, 0.634699, 0.847759], "label": "S", "properties": {"magmom": 0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [10.459145159294, 3.5109957123599997, -2.220446049250313e-16]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Tetragonal", "hall": "-I 4", "number": 87, "point_group": "4/m", "symbol": "I4/m", "symprec": 0.1, "version": "2.7.0"}}} | |
| {"cif": "# generated using pymatgen\ndata_Mo2S3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.20985700\n_cell_length_b 6.17036400\n_cell_length_c 8.70627230\n_cell_angle_alpha 77.04242643\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Mo2S3\n_chemical_formula_sum 'Mo4 S6'\n_cell_volume 168.04545355\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 Mo Mo0 1 0.25000000 0.68747200 0.00912100 1.0\n Mo Mo1 1 0.75000000 0.31252800 0.99087900 1.0\n Mo Mo2 1 0.25000000 0.89253500 0.62641400 1.0\n Mo Mo3 1 0.75000000 0.10746500 0.37358600 1.0\n S S4 1 0.25000000 0.49327400 0.80353300 1.0\n S S5 1 0.75000000 0.50672600 0.19646700 1.0\n S S6 1 0.25000000 0.02626500 0.15780500 1.0\n S S7 1 0.75000000 0.97373500 0.84219500 1.0\n S S8 1 0.25000000 0.27347000 0.51325000 1.0\n S S9 1 0.75000000 0.72653000 0.48675000 1.0\n", "composition": {"Mo": 4.0, "S": 6.0}, "description": "", "elements": ["Mo", "S"], "formula": "Mo2S3", "identifiers": {"materials_project_id": "mp-1627"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 5.69321909245513, "energy_above_hull": 0.09554071300000189, "formation_energy_per_atom": -0.773987577687501, "is_stable": false, "ordering": "NM", "theoretical": false, "total_magnetization": 0.0207705, "volume": 168.04545355124995}, "record_id": "mp-1627", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 3.209857, "alpha": 77.04242643281985, "b": 6.170364, "beta": 90.0, "c": 8.706272299925496, "gamma": 90.0, "matrix": [[3.209857, 0.0, 0.0], [0.0, 6.170364, 0.0], [0.0, 1.952203, 8.484579]], "pbc": [true, true, true], "volume": 168.04545355124995}, "properties": {}, "sites": [{"abc": [0.25, 0.687472, 0.009121], "label": "Mo", "properties": {"magmom": 0.001}, "species": [{"element": "Mo", "occu": 1.0}], "xyz": [0.80246425, 4.259758523371, 0.07738784505900001]}, {"abc": [0.75, 0.312528, 0.990879], "label": "Mo", "properties": {"magmom": 0.001}, "species": [{"element": "Mo", "occu": 1.0}], "xyz": [2.40739275, 3.8628084766289996, 8.407191154941]}, {"abc": [0.25, 0.892535, 0.626414], "label": "Mo", "properties": {"magmom": 0.006}, "species": [{"element": "Mo", "occu": 1.0}], "xyz": [0.80246425, 6.730153122782, 5.314859069706]}, {"abc": [0.75, 0.107465, 0.373586], "label": "Mo", "properties": {"magmom": 0.006}, "species": [{"element": "Mo", "occu": 1.0}], "xyz": [2.40739275, 1.392413877218, 3.169719930294]}, {"abc": [0.25, 0.493274, 0.803533], "label": "S", "properties": {"magmom": 0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [0.80246425, 4.612339664935, 6.817639217607001]}, {"abc": [0.75, 0.506726, 0.196467], "label": "S", "properties": {"magmom": 0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [2.40739275, 3.510227335065, 1.6669397823930001]}, {"abc": [0.25, 0.026265, 0.157805], "label": "S", "properties": {"magmom": 0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [0.80246425, 0.47013200487499995, 1.3389089890950001]}, {"abc": [0.75, 0.973735, 0.842195], "label": "S", "properties": {"magmom": 0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [2.40739275, 7.652434995125001, 7.145670010905]}, {"abc": [0.25, 0.27347, 0.51325], "label": "S", "properties": {"magmom": -0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [0.80246425, 2.68937763283, 4.35471017175]}, {"abc": [0.75, 0.72653, 0.48675], "label": "S", "properties": {"magmom": -0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [2.40739275, 5.43318936717, 4.12986882825]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Monoclinic", "hall": "-P 2yb", "number": 11, "point_group": "2/m", "symbol": "P2_1/m", "symprec": 0.1, "version": "2.7.0"}}} | |
| {"cif": "# generated using pymatgen\ndata_Mo3S4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.49357983\n_cell_length_b 6.49357983\n_cell_length_c 6.49357997\n_cell_angle_alpha 91.32476057\n_cell_angle_beta 91.32476057\n_cell_angle_gamma 91.32475724\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Mo3S4\n_chemical_formula_sum 'Mo6 S8'\n_cell_volume 273.58904782\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 Mo Mo0 1 0.21212600 0.40535700 0.55050800 1.0\n Mo Mo1 1 0.55050800 0.21212600 0.40535700 1.0\n Mo Mo2 1 0.40535700 0.55050800 0.21212600 1.0\n Mo Mo3 1 0.78787400 0.59464300 0.44949200 1.0\n Mo Mo4 1 0.44949200 0.78787400 0.59464300 1.0\n Mo Mo5 1 0.59464300 0.44949200 0.78787400 1.0\n S S6 1 0.38829200 0.13303200 0.73277600 1.0\n S S7 1 0.73277600 0.38829200 0.13303200 1.0\n S S8 1 0.13303200 0.73277600 0.38829200 1.0\n S S9 1 0.61170800 0.86696800 0.26722400 1.0\n S S10 1 0.26722400 0.61170800 0.86696800 1.0\n S S11 1 0.86696800 0.26722400 0.61170800 1.0\n S S12 1 0.22104100 0.22104100 0.22104100 1.0\n S S13 1 0.77895900 0.77895900 0.77895900 1.0\n", "composition": {"Mo": 6.0, "S": 8.0}, "description": "", "elements": ["Mo", "S"], "formula": "Mo3S4", "identifiers": {"materials_project_id": "mp-2164"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 5.050765747488392, "energy_above_hull": 0.06481158214285543, "formation_energy_per_atom": -0.7633105994642884, "is_stable": false, "ordering": "NM", "theoretical": false, "total_magnetization": 0.0001121, "volume": 273.58904781509915}, "record_id": "mp-2164", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 6.493579831094478, "alpha": 91.32476057203668, "b": 6.493579831094478, "beta": 91.32476057203668, "c": 6.493579969229301, "gamma": 91.32475724286137, "matrix": [[4.538266, -4.644429, 0.0], [4.538266, 4.644429, 0.0], [-0.21481, 0.0, 6.490026]], "pbc": [true, true, true], "volume": 273.58904781509915}, "properties": {}, "sites": [{"abc": [0.212126, 0.405357, 0.550508], "label": "Mo", "properties": {"magmom": 0.0}, "species": [{"element": "Mo", "occu": 1.0}], "xyz": [2.6840474809980006, 0.897447660099, 3.572811233208]}, {"abc": [0.550508, 0.212126, 0.405357], "label": "Mo", "properties": {"magmom": 0.0}, "species": [{"element": "Mo", "occu": 1.0}], "xyz": [3.373961215474, -1.5715911738779997, 2.630777469282]}, {"abc": [0.405357, 0.550508, 0.212126], "label": "Mo", "properties": {"magmom": 0.0}, "species": [{"element": "Mo", "occu": 1.0}], "xyz": [4.292402844030001, 0.6741435137789997, 1.3767032552760001]}, {"abc": [0.787874, 0.594643, 0.449492], "label": "Mo", "properties": {"magmom": 0.0}, "species": [{"element": "Mo", "occu": 1.0}], "xyz": [6.177674519002, -0.8974476600989996, 2.917214766792]}, {"abc": [0.449492, 0.787874, 0.594643], "label": "Mo", "properties": {"magmom": 0.0}, "species": [{"element": "Mo", "occu": 1.0}], "xyz": [5.487760784526, 1.5715911738779997, 3.8592485307180002]}, {"abc": [0.594643, 0.449492, 0.787874], "label": "Mo", "properties": {"magmom": 0.0}, "species": [{"element": "Mo", "occu": 1.0}], "xyz": [4.569319155970001, -0.6741435137790002, 5.113322744724]}, {"abc": [0.388292, 0.133032, 0.732776], "label": "S", "properties": {"magmom": 0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [2.208499371624, -1.18553694654, 4.755735292176]}, {"abc": [0.732776, 0.388292, 0.133032], "label": "S", "properties": {"magmom": 0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [5.059128184167999, -1.5999314796359996, 0.8633811388320001]}, {"abc": [0.133032, 0.732776, 0.388292], "label": "S", "properties": {"magmom": 0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [3.845858004408, 2.7854684261759997, 2.5200251755920005]}, {"abc": [0.611708, 0.866968, 0.267224], "label": "S", "properties": {"magmom": 0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [6.6532226283760005, 1.1855369465399996, 1.7342907078240002]}, {"abc": [0.267224, 0.611708, 0.866968], "label": "S", "properties": {"magmom": 0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [3.8025938158320005, 1.5999314796360002, 5.626644861168]}, {"abc": [0.866968, 0.267224, 0.611708], "label": "S", "properties": {"magmom": 0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [5.015863995592, -2.785468426176, 3.9700008244080003]}, {"abc": [0.221041, 0.221041, 0.221041], "label": "S", "properties": {"magmom": 0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [1.958803892602, 0.0, 1.434561837066]}, {"abc": [0.778959, 0.778959, 0.778959], "label": "S", "properties": {"magmom": 0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [6.9029181073979995, 0.0, 5.055464162934]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Trigonal", "hall": "-R 3", "number": 148, "point_group": "-3", "symbol": "R-3", "symprec": 0.1, "version": "2.7.0"}}} | |
| {"cif": "# generated using pymatgen\ndata_Mo3S4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.37888000\n_cell_length_b 6.65905422\n_cell_length_c 6.87482137\n_cell_angle_alpha 104.16556243\n_cell_angle_beta 117.48185609\n_cell_angle_gamma 103.87338758\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Mo3S4\n_chemical_formula_sum 'Mo6 S8'\n_cell_volume 229.10518437\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 Mo Mo0 1 0.71483700 0.99880400 0.49664400 1.0\n Mo Mo1 1 0.28516300 0.00119600 0.50335600 1.0\n Mo Mo2 1 0.54866200 0.51704200 0.82039400 1.0\n Mo Mo3 1 0.45133800 0.48295800 0.17960600 1.0\n Mo Mo4 1 0.02340300 0.51349600 0.80884100 1.0\n Mo Mo5 1 0.97659700 0.48650400 0.19115900 1.0\n S S6 1 0.46902400 0.78629800 0.05303300 1.0\n S S7 1 0.53097600 0.21370200 0.94696700 1.0\n S S8 1 0.94588900 0.73214000 0.52718300 1.0\n S S9 1 0.05411100 0.26786000 0.47281700 1.0\n S S10 1 0.01515500 0.20539200 0.93476200 1.0\n S S11 1 0.98484500 0.79460800 0.06523800 1.0\n S S12 1 0.55549900 0.28780300 0.46936200 1.0\n S S13 1 0.44450100 0.71219700 0.53063800 1.0\n", "composition": {"Mo": 6.0, "S": 8.0}, "description": "", "elements": ["Mo", "S"], "formula": "Mo3S4", "identifiers": {"materials_project_id": "mp-1104577"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 6.031440080317036, "energy_above_hull": 0.1104414671428593, "formation_energy_per_atom": -0.7176807144642875, "is_stable": false, "ordering": "NM", "theoretical": false, "total_magnetization": 0.0093537, "volume": 229.10518436582598}, "record_id": "mp-1104577", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 6.37888, "alpha": 104.16556243451231, "b": 6.659054218456026, "beta": 117.4818560867985, "c": 6.874821366099631, "gamma": 103.8733875794358, "matrix": [[6.37888, 0.0, 0.0], [-1.596689, 6.464796, 0.0], [-3.172508, -2.516546, 5.55566]], "pbc": [true, true, true], "volume": 229.10518436582598}, "properties": {}, "sites": [{"abc": [0.714837, 0.998804, 0.496644], "label": "Mo", "properties": {"magmom": 0.003}, "species": [{"element": "Mo", "occu": 1.0}], "xyz": [1.3894730194519995, 5.20723663236, 2.7591852050399996]}, {"abc": [0.285163, 0.001196, 0.503356], "label": "Mo", "properties": {"magmom": 0.003}, "species": [{"element": "Mo", "occu": 1.0}], "xyz": [0.22020998054799978, -1.25898663236, 2.79647479496]}, {"abc": [0.548662, 0.517042, 0.820394], "label": "Mo", "properties": {"magmom": -0.0}, "species": [{"element": "Mo", "occu": 1.0}], "xyz": [0.07158725646999997, 1.278011814308, 4.557830130039999]}, {"abc": [0.451338, 0.482958, 0.179606], "label": "Mo", "properties": {"magmom": -0.0}, "species": [{"element": "Mo", "occu": 1.0}], "xyz": [1.5380957435299998, 2.670238185692, 0.9978298699599999]}, {"abc": [0.023403, 0.513496, 0.808841], "label": "Mo", "properties": {"magmom": 0.001}, "species": [{"element": "Mo", "occu": 1.0}], "xyz": [-3.236663029332, 1.2841613036299995, 4.49364559006]}, {"abc": [0.976597, 0.486504, 0.191159], "label": "Mo", "properties": {"magmom": 0.001}, "species": [{"element": "Mo", "occu": 1.0}], "xyz": [4.846346029332, 2.66408869637, 1.06201440994]}, {"abc": [0.469024, 0.786298, 0.053033], "label": "S", "properties": {"magmom": -0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [1.5681268290339996, 4.94979618119, 0.29463331678]}, {"abc": [0.530976, 0.213702, 0.946967], "label": "S", "properties": {"magmom": -0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [0.04155617096599995, -1.0015461811899997, 5.26102668322]}, {"abc": [0.945889, 0.73214, 0.527183], "label": "S", "properties": {"magmom": -0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [3.192220254896, 3.4064554735220005, 2.9288495057799997]}, {"abc": [0.054111, 0.26786, 0.472817], "label": "S", "properties": {"magmom": -0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [-1.5825372548960002, 0.541794526478, 2.62681049422]}, {"abc": [0.015155, 0.205392, 0.934762], "label": "S", "properties": {"magmom": -0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [-3.1968151437840002, -1.0245541920199999, 5.1932198529199995]}, {"abc": [0.984845, 0.794608, 0.065238], "label": "S", "properties": {"magmom": -0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [4.806498143783999, 4.97280419202, 0.36244014708]}, {"abc": [0.555499, 0.287803, 0.469362], "label": "S", "properties": {"magmom": -0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [1.5948748769569994, 0.6794166195359996, 2.6076156889199997]}, {"abc": [0.444501, 0.712197, 0.530638], "label": "S", "properties": {"magmom": -0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [0.014808123042999277, 3.2688333804639997, 2.94804431108]}], "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_Mo3S4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.85441067\n_cell_length_b 14.48699190\n_cell_length_c 12.22470342\n_cell_angle_alpha 138.23643974\n_cell_angle_beta 102.56991712\n_cell_angle_gamma 94.56256127\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Mo3S4\n_chemical_formula_sum 'Mo6 S8'\n_cell_volume 411.90278311\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 Mo Mo0 1 0.94015900 0.80282600 0.11752200 1.0\n Mo Mo1 1 0.39442800 0.37582100 0.40755100 1.0\n Mo Mo2 1 0.56214500 0.88118000 0.30994100 1.0\n Mo Mo3 1 0.05984100 0.19717400 0.88247800 1.0\n Mo Mo4 1 0.60557200 0.62417900 0.59244900 1.0\n Mo Mo5 1 0.43785500 0.11882000 0.69005900 1.0\n S S6 1 0.20056500 0.26546800 0.13193700 1.0\n S S7 1 0.90722800 0.32091000 0.45211100 1.0\n S S8 1 0.19684000 0.32046100 0.84008200 1.0\n S S9 1 0.79943500 0.73453200 0.86806300 1.0\n S S10 1 0.09277200 0.67909000 0.54788900 1.0\n S S11 1 0.80316000 0.67953900 0.15991800 1.0\n S S12 1 0.79314500 0.94236500 0.57455900 1.0\n S S13 1 0.20685500 0.05763500 0.42544100 1.0\n", "composition": {"Mo": 6.0, "S": 8.0}, "description": "", "elements": ["Mo", "S"], "formula": "Mo3S4", "identifiers": {"materials_project_id": "mp-1181164"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0959000000000001, "density": 3.3547580842846783, "energy_above_hull": 0.6924450414285737, "formation_energy_per_atom": -0.13567714017857213, "is_stable": false, "ordering": "NM", "theoretical": true, "total_magnetization": 4.1e-06, "volume": 411.90278311442233}, "record_id": "mp-1181164", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 3.8544106728689407, "alpha": 138.23643973932107, "b": 14.486991896131268, "beta": 102.56991711621976, "c": 12.224703424368789, "gamma": 94.56256127173268, "matrix": [[-2.943422, 2.154709, 1.244981], [-5.81963, -12.530048, 4.359213], [9.696607, 6.95889, 2.644435]], "pbc": [true, true, true], "volume": 411.90278311442233}, "properties": {}, "sites": [{"abc": [0.940159, 0.802826, 0.117522], "label": "Mo", "properties": {"magmom": 0.0}, "species": [{"element": "Mo", "occu": 1.0}], "xyz": [-6.299870310624, -7.215856586337001, 4.980948917987]}, {"abc": [0.394428, 0.375821, 0.407551], "label": "Mo", "properties": {"magmom": -0.0}, "species": [{"element": "Mo", "occu": 1.0}], "xyz": [0.603754660611, -1.0230750295660007, 3.2070812834259996]}, {"abc": [0.562145, 0.88118, 0.309941], "label": "Mo", "properties": {"magmom": -0.0}, "species": [{"element": "Mo", "occu": 1.0}], "xyz": [-3.777395453403, -7.673123480345, 5.360729983919999]}, {"abc": [0.059841, 0.197174, 0.882478], "label": "Mo", "properties": {"magmom": 0.0}, "species": [{"element": "Mo", "occu": 1.0}], "xyz": [7.233425310624, 3.7994075863370003, 3.267680082013]}, {"abc": [0.605572, 0.624179, 0.592449], "label": "Mo", "properties": {"magmom": -0.0}, "species": [{"element": "Mo", "occu": 1.0}], "xyz": [0.3298003393890001, -2.393373970434001, 5.041547716574]}, {"abc": [0.437855, 0.11882, 0.690059], "label": "Mo", "properties": {"magmom": -0.0}, "species": [{"element": "Mo", "occu": 1.0}], "xyz": [4.710950453403, 4.2566744803450005, 2.8878990160799995]}, {"abc": [0.200565, 0.265468, 0.131937], "label": "S", "properties": {"magmom": 0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [-0.8559317325109999, -1.9760325019490002, 1.755829991544]}, {"abc": [0.907228, 0.32091, 0.452111], "label": "S", "properties": {"magmom": 0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [-0.1539896301390007, 1.079985349762, 3.7239748187829997]}, {"abc": [0.19684, 0.320461, 0.840082], "label": "S", "properties": {"magmom": -0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [5.701597365864001, 2.254779436412, 3.863562060903]}, {"abc": [0.799435, 0.734532, 0.868063], "label": "S", "properties": {"magmom": 0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [1.7894867325109995, -1.4404164980509995, 6.492799008456]}, {"abc": [0.092772, 0.67909, 0.547889], "label": "S", "properties": {"magmom": 0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [1.087544630139, -4.496434349762001, 4.524654181217]}, {"abc": [0.80316, 0.679539, 0.159918], "label": "S", "properties": {"magmom": -0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [-4.768042365864, -5.671228436412001, 4.385066939096999]}, {"abc": [0.793145, 0.942365, 0.574559], "label": "S", "properties": {"magmom": 0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [-2.2475032458269997, -6.100589134205, 6.614804143155]}, {"abc": [0.206855, 0.057635, 0.425441], "label": "S", "properties": {"magmom": 0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [3.181058245827, 2.684140134205, 1.633824856845]}], "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_Mo7S8\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.44260800\n_cell_length_b 6.51404450\n_cell_length_c 13.08147678\n_cell_angle_alpha 94.32563522\n_cell_angle_beta 94.49731631\n_cell_angle_gamma 96.56342632\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Mo7S8\n_chemical_formula_sum 'Mo14 S16'\n_cell_volume 541.74125028\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 Mo Mo0 1 0.17704700 0.89510100 0.01016500 1.0\n Mo Mo1 1 0.20903600 0.41861000 0.27247800 1.0\n Mo Mo2 1 0.21798500 0.38191800 0.77141100 1.0\n Mo Mo3 1 0.40398400 0.56382000 0.10594400 1.0\n Mo Mo4 1 0.40300300 0.54235900 0.60700700 1.0\n Mo Mo5 1 0.44753000 0.79831700 0.29305200 1.0\n Mo Mo6 1 0.47681800 0.77392100 0.80074100 1.0\n Mo Mo7 1 0.53271200 0.23494100 0.20319300 1.0\n Mo Mo8 1 0.54001000 0.20953600 0.70159200 1.0\n Mo Mo9 1 0.58799400 0.46993200 0.38982900 1.0\n Mo Mo10 1 0.60207200 0.44395600 0.89085200 1.0\n Mo Mo11 1 0.77521600 0.61077000 0.22472800 1.0\n Mo Mo12 1 0.78657800 0.58148200 0.72693900 1.0\n Mo Mo13 1 0.01923600 0.81493400 0.54574800 1.0\n S S14 1 0.12881600 0.74967800 0.17635400 1.0\n S S15 1 0.15079100 0.71660500 0.70258300 1.0\n S S16 1 0.18851600 0.23182800 0.10275500 1.0\n S S17 1 0.19348800 0.17197000 0.60257800 1.0\n S S18 1 0.25746700 0.64875000 0.43335000 1.0\n S S19 1 0.27623000 0.59562900 0.92646900 1.0\n S S20 1 0.35667100 0.14767700 0.36051600 1.0\n S S21 1 0.36758100 0.11719400 0.87125200 1.0\n S S22 1 0.63318700 0.88912600 0.13766000 1.0\n S S23 1 0.63986200 0.86193800 0.63448600 1.0\n S S24 1 0.71626000 0.38458300 0.06764100 1.0\n S S25 1 0.70871400 0.37304500 0.56491100 1.0\n S S26 1 0.79331700 0.81795300 0.38869200 1.0\n S S27 1 0.83156300 0.77885800 0.90104500 1.0\n S S28 1 0.85251200 0.29962300 0.31335400 1.0\n S S29 1 0.86120400 0.26424400 0.81082300 1.0\n", "composition": {"Mo": 14.0, "S": 16.0}, "description": "", "elements": ["Mo", "S"], "formula": "Mo7S8", "identifiers": {"materials_project_id": "mp-673645"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 5.689602957426387, "energy_above_hull": 0.12342114033333473, "formation_energy_per_atom": -0.6494928958333333, "is_stable": false, "ordering": "FM", "theoretical": true, "total_magnetization": 3.999754, "volume": 541.7412502758426}, "record_id": "mp-673645", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 6.442608, "alpha": 94.32563522246393, "b": 6.514044495996784, "beta": 94.49731630695514, "c": 13.081476783822536, "gamma": 96.56342632268849, "matrix": [[6.442608, 0.0, 0.0], [-0.744575, 6.471351, 0.0], [-1.02575, -1.111198, 12.993772]], "pbc": [true, true, true], "volume": 541.7412502758426}, "properties": {}, "sites": [{"abc": [0.177047, 0.895101, 0.010165], "label": "Mo", "properties": {"magmom": 1.505}, "species": [{"element": "Mo", "occu": 1.0}], "xyz": [0.46374784275100006, 5.781217423781, 0.13208169238]}, {"abc": [0.209036, 0.41861, 0.272478], "label": "Mo", "properties": {"magmom": 0.002}, "species": [{"element": "Mo", "occu": 1.0}], "xyz": [0.755556156638, 2.406195233466, 3.540517007016]}, {"abc": [0.217985, 0.381918, 0.771411], "label": "Mo", "properties": {"magmom": 0.055}, "species": [{"element": "Mo", "occu": 1.0}], "xyz": [0.32875047678, 1.6143350708400002, 10.023538652291998]}, {"abc": [0.403984, 0.56382, 0.105944], "label": "Mo", "properties": {"magmom": -0.03}, "species": [{"element": "Mo", "occu": 1.0}], "xyz": [2.074232215772, 3.530952359908, 1.3766121807679998]}, {"abc": [0.403003, 0.542359, 0.607007], "label": "Mo", "properties": {"magmom": -0.014}, "species": [{"element": "Mo", "occu": 1.0}], "xyz": [1.569925969149, 2.8352904926230007, 7.887310560403999]}, {"abc": [0.44753, 0.798317, 0.293052], "label": "Mo", "properties": {"magmom": 0.042}, "species": [{"element": "Mo", "occu": 1.0}], "xyz": [1.9882553889649996, 4.8405507199710005, 3.807850872144]}, {"abc": [0.476818, 0.773921, 0.800741], "label": "Mo", "properties": {"magmom": 0.04}, "species": [{"element": "Mo", "occu": 1.0}], "xyz": [1.6743491520190004, 4.118532639553, 10.404645985052001]}, {"abc": [0.532712, 0.234941, 0.203193], "label": "Mo", "properties": {"magmom": 0.041}, "species": [{"element": "Mo", "occu": 1.0}], "xyz": [3.0486981780709996, 1.2945980200770002, 2.6402435139960003]}, {"abc": [0.54001, 0.209536, 0.701592], "label": "Mo", "properties": {"magmom": 0.106}, "species": [{"element": "Mo", "occu": 1.0}], "xyz": [2.60339948488, 0.57637337592, 9.116326485024]}, {"abc": [0.587994, 0.469932, 0.389829], "label": "Mo", "properties": {"magmom": -0.002}, "species": [{"element": "Mo", "occu": 1.0}], "xyz": [3.0384481327020003, 2.6079177129900004, 5.065349144988]}, {"abc": [0.602072, 0.443956, 0.890852], "label": "Mo", "properties": {"magmom": 0.091}, "species": [{"element": "Mo", "occu": 1.0}], "xyz": [2.634563906076, 1.8830821438600003, 11.575527773744]}, {"abc": [0.775216, 0.61077, 0.224728], "label": "Mo", "properties": {"magmom": -0.0}, "species": [{"element": "Mo", "occu": 1.0}], "xyz": [4.309133984578001, 3.702789746126, 2.9200643940160003]}, {"abc": [0.786578, 0.581482, 0.726939], "label": "Mo", "properties": {"magmom": 0.025}, "species": [{"element": "Mo", "occu": 1.0}], "xyz": [3.8889990760239996, 2.9552009592600004, 9.445679623908]}, {"abc": [0.019236, 0.814934, 0.545748], "label": "Mo", "properties": {"magmom": 1.577}, "species": [{"element": "Mo", "occu": 1.0}], "xyz": [-1.042650486562, 4.667289869730001, 7.0913250814560005]}, {"abc": [0.128816, 0.749678, 0.176354], "label": "S", "properties": {"magmom": -0.014}, "species": [{"element": "S", "occu": 1.0}], "xyz": [0.0908243797780002, 4.655465262886, 2.291503667288]}, {"abc": [0.150791, 0.716605, 0.702583], "label": "S", "properties": {"magmom": -0.012}, "species": [{"element": "S", "occu": 1.0}], "xyz": [-0.2827533771969999, 3.8566936589210004, 9.129203313076]}, {"abc": [0.188516, 0.231828, 0.102755], "label": "S", "properties": {"magmom": -0.004}, "species": [{"element": "S", "occu": 1.0}], "xyz": [0.9365204153779999, 1.3860592091380002, 1.33517504186]}, {"abc": [0.193488, 0.17197, 0.602578], "label": "S", "properties": {"magmom": -0.004}, "species": [{"element": "S", "occu": 1.0}], "xyz": [0.5004283904540001, 0.44329476302600024, 7.829761144216]}, {"abc": [0.257467, 0.64875, 0.43335], "label": "S", "properties": {"magmom": -0.01}, "species": [{"element": "S", "occu": 1.0}], "xyz": [0.731207160186, 3.71675130795, 5.6308510962]}, {"abc": [0.27623, 0.595629, 0.926469], "label": "S", "properties": {"magmom": -0.01}, "species": [{"element": "S", "occu": 1.0}], "xyz": [0.38582556841499993, 2.825033824917, 12.038326951067999]}, {"abc": [0.356671, 0.147677, 0.360516], "label": "S", "properties": {"magmom": 0.001}, "species": [{"element": "S", "occu": 1.0}], "xyz": [1.818135548693, 0.5550650434590001, 4.684462706352]}, {"abc": [0.367581, 0.117194, 0.871252], "label": "S", "properties": {"magmom": -0.002}, "species": [{"element": "S", "occu": 1.0}], "xyz": [1.3872338296980002, -0.20972997080199984, 11.320849842544]}, {"abc": [0.633187, 0.889126, 0.13766], "label": "S", "properties": {"magmom": 0.008}, "species": [{"element": "S", "occu": 1.0}], "xyz": [3.276149895246, 5.6008789125459995, 1.78872265352]}, {"abc": [0.639862, 0.861938, 0.634486], "label": "S", "properties": {"magmom": -0.005}, "species": [{"element": "S", "occu": 1.0}], "xyz": [2.829778539246, 4.872863764010001, 8.244366421192]}, {"abc": [0.71626, 0.384583, 0.067641], "label": "S", "properties": {"magmom": -0.003}, "species": [{"element": "S", "occu": 1.0}], "xyz": [4.258848763105, 2.413609037715, 0.8789117318520001]}, {"abc": [0.708714, 0.373045, 0.564911], "label": "S", "properties": {"magmom": 0.007}, "species": [{"element": "S", "occu": 1.0}], "xyz": [3.7087490469869993, 1.786377160417, 7.340324734292]}, {"abc": [0.793317, 0.817953, 0.388692], "label": "S", "properties": {"magmom": -0.001}, "species": [{"element": "S", "occu": 1.0}], "xyz": [4.103302276761, 4.861347191487, 5.050575226224]}, {"abc": [0.831563, 0.778858, 0.901045], "label": "S", "properties": {"magmom": -0.006}, "species": [{"element": "S", "occu": 1.0}], "xyz": [3.8532693322040004, 4.039024095248001, 11.70797329174]}, {"abc": [0.852512, 0.299623, 0.313354], "label": "S", "properties": {"magmom": -0.004}, "species": [{"element": "S", "occu": 1.0}], "xyz": [4.947885970571001, 1.5907672625809999, 4.071650431288]}, {"abc": [0.861204, 0.264244, 0.810823], "label": "S", "properties": {"magmom": -0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [4.519948611482, 0.8090307776900001, 10.535649194356]}], "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_MoS2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.73776894\n_cell_length_b 6.73776894\n_cell_length_c 6.73776874\n_cell_angle_alpha 27.33682782\n_cell_angle_beta 27.33682782\n_cell_angle_gamma 27.33683456\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MoS2\n_chemical_formula_sum 'Mo1 S2'\n_cell_volume 56.92135257\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 Mo Mo0 1 0.99977504 0.99977504 0.99977504 1.0\n S S1 1 0.41293022 0.41293022 0.41293022 1.0\n S S2 1 0.25329574 0.25329574 0.25329574 1.0\n", "composition": {"Mo": 1.0, "S": 2.0}, "description": "", "elements": ["Mo", "S"], "formula": "MoS2", "identifiers": {"materials_project_id": "mp-1434"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 1.3839000000000006, "density": 4.669644637221036, "energy_above_hull": 0.0, "formation_energy_per_atom": -0.9661425452083326, "is_stable": true, "ordering": "Unknown", "theoretical": false, "total_magnetization": 0.0, "volume": 56.921352567891915}, "record_id": "mp-1434", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 6.7377689432126395, "alpha": 27.336827821815305, "b": 6.7377689432126395, "beta": 27.336827821815305, "c": 6.7377687377929885, "gamma": 27.336834556353647, "matrix": [[6.54648279, -1.59215212, -0.0783903], [6.54648279, 1.59215212, -0.0783903], [6.19200778, 0.0, 2.65642]], "pbc": [true, true, true], "volume": 56.92135256789191}, "properties": {}, "sites": [{"abc": [0.99977504, 0.99977504, 0.99977504], "label": "Mo", "properties": {}, "species": [{"element": "Mo", "occu": 1.0}], "xyz": [19.28063501239293, 0.0, 2.4990770811205754]}, {"abc": [0.41293022, 0.41293022, 0.41293022], "label": "S", "properties": {}, "species": [{"element": "S", "occu": 1.0}], "xyz": [7.96334829223894, 0.0, 1.032176647362668]}, {"abc": [0.25329574, 0.25329574, 0.25329574], "label": "S", "properties": {}, "species": [{"element": "S", "occu": 1.0}], "xyz": [4.884801598101486, 0.0, 0.633148011556156]}], "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_MoS2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.19223800\n_cell_length_b 3.19223782\n_cell_length_c 13.37829400\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 59.99999818\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MoS2\n_chemical_formula_sum 'Mo2 S4'\n_cell_volume 118.06518765\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 Mo Mo0 1 0.33333400 0.33333300 0.75000000 1.0\n Mo Mo1 1 0.66666600 0.66666700 0.25000000 1.0\n S S2 1 0.33333400 0.33333300 0.13308200 1.0\n S S3 1 0.66666600 0.66666700 0.86691400 1.0\n S S4 1 0.33333400 0.33333300 0.36691800 1.0\n S S5 1 0.66666600 0.66666700 0.63308600 1.0\n", "composition": {"Mo": 2.0, "S": 4.0}, "description": "", "elements": ["Mo", "S"], "formula": "MoS2", "identifiers": {"materials_project_id": "mp-2815"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 1.4648999999999996, "density": 4.502639500359555, "energy_above_hull": 0.0016927283333316723, "formation_energy_per_atom": -0.964449816875001, "is_stable": false, "ordering": "Unknown", "theoretical": false, "total_magnetization": 0.0, "volume": 118.06518764862204}, "record_id": "mp-2815", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 3.192238, "alpha": 90.0, "b": 3.1922378242609057, "beta": 90.0, "c": 13.378294, "gamma": 59.99999817889431, "matrix": [[3.192238, 0.0, 0.0], [1.596119, 2.764559, 0.0], [0.0, 0.0, 13.378294]], "pbc": [true, true, true], "volume": 118.06518764862204}, "properties": {}, "sites": [{"abc": [0.333334, 0.333333, 0.75], "label": "Mo", "properties": {}, "species": [{"element": "Mo", "occu": 1.0}], "xyz": [1.596120596119, 0.921518745147, 10.033720500000001]}, {"abc": [0.666666, 0.666667, 0.25], "label": "Mo", "properties": {}, "species": [{"element": "Mo", "occu": 1.0}], "xyz": [3.192236403881, 1.8430402548530003, 3.3445735]}, {"abc": [0.333334, 0.333333, 0.133082], "label": "S", "properties": {}, "species": [{"element": "S", "occu": 1.0}], "xyz": [1.596120596119, 0.921518745147, 1.7804101221080002]}, {"abc": [0.666666, 0.666667, 0.866914], "label": "S", "properties": {}, "species": [{"element": "S", "occu": 1.0}], "xyz": [3.192236403881, 1.8430402548530003, 11.597830364716]}, {"abc": [0.333334, 0.333333, 0.366918], "label": "S", "properties": {}, "species": [{"element": "S", "occu": 1.0}], "xyz": [1.596120596119, 0.921518745147, 4.908736877892]}, {"abc": [0.666666, 0.666667, 0.633086], "label": "S", "properties": {}, "species": [{"element": "S", "occu": 1.0}], "xyz": [3.192236403881, 1.8430402548530003, 8.469610635284]}], "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_MoS2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.18977788\n_cell_length_b 3.18977788\n_cell_length_c 6.58797437\n_cell_angle_alpha 75.99002501\n_cell_angle_beta 75.99002501\n_cell_angle_gamma 60.00000254\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MoS2\n_chemical_formula_sum 'Mo1 S2'\n_cell_volume 55.73589524\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 Mo Mo0 1 0.00000000 0.00000000 0.00000000 1.0\n S S1 1 0.24885100 0.24885100 0.25344700 1.0\n S S2 1 0.75114900 0.75114900 0.74655300 1.0\n", "composition": {"Mo": 1.0, "S": 2.0}, "description": "", "elements": ["Mo", "S"], "formula": "MoS2", "identifiers": {"materials_project_id": "mp-558544"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 4.76896419495266, "energy_above_hull": 0.27971718666666945, "formation_energy_per_atom": -0.6864253585416643, "is_stable": false, "ordering": "NM", "theoretical": false, "total_magnetization": 3.8e-06, "volume": 55.73589523765817}, "record_id": "mp-558544", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 3.1897778777623373, "alpha": 75.99002500940777, "b": 3.1897778777623373, "beta": 75.99002500940777, "c": 6.587974366360649, "gamma": 60.0000025353423, "matrix": [[0.397946, 1.594889, -2.733615], [0.397946, -1.594889, -2.733615], [-5.99406, 0.0, -2.733615]], "pbc": [true, true, true], "volume": 55.73589523765817}, "properties": {}, "sites": [{"abc": [0.0, 0.0, 0.0], "label": "Mo", "properties": {"magmom": -0.0}, "species": [{"element": "Mo", "occu": 1.0}], "xyz": [0.0, 0.0, 0.0]}, {"abc": [0.248851, 0.248851, 0.253447], "label": "S", "properties": {"magmom": 0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [-1.321118004728, 0.0, -2.053352173635]}, {"abc": [0.751149, 0.751149, 0.746553], "label": "S", "properties": {"magmom": 0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [-3.8770499952720003, 0.0, -6.147492826365]}], "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_MoS2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.16298100\n_cell_length_b 13.02096500\n_cell_length_c 43.47651700\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 MoS2\n_chemical_formula_sum 'Mo18 S36'\n_cell_volume 1790.58317413\n_cell_formula_units_Z 18\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 Mo Mo0 1 0.00000000 0.00000000 0.05303300 1.0\n Mo Mo1 1 0.00000000 0.50000000 0.88318100 1.0\n Mo Mo2 1 0.50000000 0.50000000 0.94696700 1.0\n Mo Mo3 1 0.00000000 0.00000000 0.92532600 1.0\n Mo Mo4 1 0.00000000 0.50000000 0.01078300 1.0\n Mo Mo5 1 0.50000000 0.50000000 0.81955900 1.0\n Mo Mo6 1 0.00000000 0.50000000 0.13864500 1.0\n Mo Mo7 1 0.00000000 0.00000000 0.79693100 1.0\n Mo Mo8 1 0.00000000 0.00000000 0.18044100 1.0\n Mo Mo9 1 0.50000000 0.00000000 0.11681900 1.0\n Mo Mo10 1 0.50000000 0.50000000 0.20306900 1.0\n Mo Mo11 1 0.50000000 0.00000000 0.98921700 1.0\n Mo Mo12 1 0.00000000 0.50000000 0.26278900 1.0\n Mo Mo13 1 0.50000000 0.00000000 0.86135500 1.0\n Mo Mo14 1 0.50000000 0.50000000 0.07467400 1.0\n Mo Mo15 1 0.00000000 0.50000000 0.75572000 1.0\n Mo Mo16 1 0.50000000 0.00000000 0.73721100 1.0\n Mo Mo17 1 0.50000000 0.00000000 0.24428000 1.0\n S S18 1 0.50000000 0.38424300 0.73317000 1.0\n S S19 1 0.50000000 0.12045900 0.07441100 1.0\n S S20 1 0.00000000 0.61996800 0.18124100 1.0\n S S21 1 0.00000000 0.12025500 0.88276900 1.0\n S S22 1 0.50000000 0.11996800 0.81875900 1.0\n S S23 1 0.50000000 0.37943500 0.86181400 1.0\n S S24 1 0.50000000 0.87954100 0.07441100 1.0\n S S25 1 0.00000000 0.11575700 0.26683000 1.0\n S S26 1 0.00000000 0.87974500 0.88276900 1.0\n S S27 1 0.00000000 0.62045900 0.92558900 1.0\n S S28 1 0.50000000 0.12022700 0.20195000 1.0\n S S29 1 0.50000000 0.62056500 0.86181400 1.0\n S S30 1 0.50000000 0.61575700 0.73317000 1.0\n S S31 1 0.50000000 0.37974500 0.11723100 1.0\n S S32 1 0.00000000 0.38003200 0.18124100 1.0\n S S33 1 0.50000000 0.62046600 0.98940800 1.0\n S S34 1 0.00000000 0.88424300 0.26683000 1.0\n S S35 1 0.50000000 0.37456600 0.24579600 1.0\n S S36 1 0.00000000 0.12046600 0.01059200 1.0\n S S37 1 0.50000000 0.12043800 0.94673800 1.0\n S S38 1 0.00000000 0.12056500 0.13818600 1.0\n S S39 1 0.00000000 0.87456600 0.75420400 1.0\n S S40 1 0.50000000 0.62543400 0.24579600 1.0\n S S41 1 0.50000000 0.37953400 0.98940800 1.0\n S S42 1 0.50000000 0.62025500 0.11723100 1.0\n S S43 1 0.00000000 0.37977300 0.79805000 1.0\n S S44 1 0.00000000 0.37954100 0.92558900 1.0\n S S45 1 0.00000000 0.87953400 0.01059200 1.0\n S S46 1 0.50000000 0.88003200 0.81875900 1.0\n S S47 1 0.00000000 0.62043800 0.05326200 1.0\n S S48 1 0.50000000 0.87956200 0.94673800 1.0\n S S49 1 0.00000000 0.37956200 0.05326200 1.0\n S S50 1 0.00000000 0.87943500 0.13818600 1.0\n S S51 1 0.50000000 0.87977300 0.20195000 1.0\n S S52 1 0.00000000 0.12543400 0.75420400 1.0\n S S53 1 0.00000000 0.62022700 0.79805000 1.0\n", "composition": {"Mo": 18.0, "S": 36.0}, "description": "", "elements": ["Mo", "S"], "formula": "MoS2", "identifiers": {"materials_project_id": "mp-990083"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 2.6720036616293346, "energy_above_hull": 0.16635681870370433, "formation_energy_per_atom": -0.7997857265046293, "is_stable": false, "ordering": "FM", "theoretical": true, "total_magnetization": 2.6636182, "volume": 1790.583174125959}, "record_id": "mp-990083", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 3.162981, "alpha": 90.0, "b": 13.020965, "beta": 90.0, "c": 43.476517, "gamma": 90.0, "matrix": [[3.162981, 0.0, 0.0], [0.0, 13.020965, 0.0], [0.0, 0.0, 43.476517]], "pbc": [true, true, true], "volume": 1790.583174125959}, "properties": {}, "sites": [{"abc": [0.0, 0.0, 0.053033], "label": "Mo", "properties": {"magmom": -0.0}, "species": [{"element": "Mo", "occu": 1.0}], "xyz": [0.0, 0.0, 2.305690126061]}, {"abc": [0.0, 0.5, 0.883181], "label": "Mo", "properties": {"magmom": 0.0}, "species": [{"element": "Mo", "occu": 1.0}], "xyz": [0.0, 6.5104825, 38.397633760577]}, {"abc": [0.5, 0.5, 0.946967], "label": "Mo", "properties": {"magmom": -0.0}, "species": [{"element": "Mo", "occu": 1.0}], "xyz": [1.5814905, 6.5104825, 41.170826873939]}, {"abc": [0.0, 0.0, 0.925326], "label": "Mo", "properties": {"magmom": -0.001}, "species": [{"element": "Mo", "occu": 1.0}], "xyz": [0.0, 0.0, 40.229951569542]}, {"abc": [0.0, 0.5, 0.010783], "label": "Mo", "properties": {"magmom": -0.0}, "species": [{"element": "Mo", "occu": 1.0}], "xyz": [0.0, 6.5104825, 0.468807282811]}, {"abc": [0.5, 0.5, 0.819559], "label": "Mo", "properties": {"magmom": 0.003}, "species": [{"element": "Mo", "occu": 1.0}], "xyz": [1.5814905, 6.5104825, 35.631570796003004]}, {"abc": [0.0, 0.5, 0.138645], "label": "Mo", "properties": {"magmom": 0.004}, "species": [{"element": "Mo", "occu": 1.0}], "xyz": [0.0, 6.5104825, 6.027801699465]}, {"abc": [0.0, 0.0, 0.796931], "label": "Mo", "properties": {"magmom": 0.098}, "species": [{"element": "Mo", "occu": 1.0}], "xyz": [0.0, 0.0, 34.647784169327]}, {"abc": [0.0, 0.0, 0.180441], "label": "Mo", "properties": {"magmom": 0.003}, "species": [{"element": "Mo", "occu": 1.0}], "xyz": [0.0, 0.0, 7.844946203997]}, {"abc": [0.5, 0.0, 0.116819], "label": "Mo", "properties": {"magmom": 0.0}, "species": [{"element": "Mo", "occu": 1.0}], "xyz": [1.5814905, 0.0, 5.078883239423001]}, {"abc": [0.5, 0.5, 0.203069], "label": "Mo", "properties": {"magmom": 0.098}, "species": [{"element": "Mo", "occu": 1.0}], "xyz": [1.5814905, 6.5104825, 8.828732830673001]}, {"abc": [0.5, 0.0, 0.989217], "label": "Mo", "properties": {"magmom": -0.0}, "species": [{"element": "Mo", "occu": 1.0}], "xyz": [1.5814905, 0.0, 43.007709717189]}, {"abc": [0.0, 0.5, 0.262789], "label": "Mo", "properties": {"magmom": 0.61}, "species": [{"element": "Mo", "occu": 1.0}], "xyz": [0.0, 6.5104825, 11.425150425913]}, {"abc": [0.5, 0.0, 0.861355], "label": "Mo", "properties": {"magmom": 0.004}, "species": [{"element": "Mo", "occu": 1.0}], "xyz": [1.5814905, 0.0, 37.448715300535]}, {"abc": [0.5, 0.5, 0.074674], "label": "Mo", "properties": {"magmom": -0.001}, "species": [{"element": "Mo", "occu": 1.0}], "xyz": [1.5814905, 6.5104825, 3.2465654304580003]}, {"abc": [0.0, 0.5, 0.75572], "label": "Mo", "properties": {"magmom": -0.046}, "species": [{"element": "Mo", "occu": 1.0}], "xyz": [0.0, 6.5104825, 32.85607342724]}, {"abc": [0.5, 0.0, 0.737211], "label": "Mo", "properties": {"magmom": 0.61}, "species": [{"element": "Mo", "occu": 1.0}], "xyz": [1.5814905, 0.0, 32.051366574087]}, {"abc": [0.5, 0.0, 0.24428], "label": "Mo", "properties": {"magmom": -0.046}, "species": [{"element": "Mo", "occu": 1.0}], "xyz": [1.5814905, 0.0, 10.62044357276]}, {"abc": [0.5, 0.384243, 0.73317], "label": "S", "properties": {"magmom": 0.118}, "species": [{"element": "S", "occu": 1.0}], "xyz": [1.5814905, 5.003214654495, 31.87567796889]}, {"abc": [0.5, 0.120459, 0.074411], "label": "S", "properties": {"magmom": 0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [1.5814905, 1.568492422935, 3.235131106487]}, {"abc": [0.0, 0.619968, 0.181241], "label": "S", "properties": {"magmom": 0.005}, "species": [{"element": "S", "occu": 1.0}], "xyz": [0.0, 8.07258162912, 7.8797274175970005]}, {"abc": [0.0, 0.120255, 0.882769], "label": "S", "properties": {"magmom": 0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [0.0, 1.565836146075, 38.379721435573]}, {"abc": [0.5, 0.119968, 0.818759], "label": "S", "properties": {"magmom": 0.005}, "species": [{"element": "S", "occu": 1.0}], "xyz": [1.5814905, 1.5620991291200002, 35.596789582403]}, {"abc": [0.5, 0.379435, 0.861814], "label": "S", "properties": {"magmom": 0.002}, "species": [{"element": "S", "occu": 1.0}], "xyz": [1.5814905, 4.940609854775, 37.468671021838]}, {"abc": [0.5, 0.879541, 0.074411], "label": "S", "properties": {"magmom": 0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [1.5814905, 11.452472577065, 3.235131106487]}, {"abc": [0.0, 0.115757, 0.26683], "label": "S", "properties": {"magmom": 0.118}, "species": [{"element": "S", "occu": 1.0}], "xyz": [0.0, 1.507267845505, 11.60083903111]}, {"abc": [0.0, 0.879745, 0.882769], "label": "S", "properties": {"magmom": 0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [0.0, 11.455128853925, 38.379721435573]}, {"abc": [0.0, 0.620459, 0.925589], "label": "S", "properties": {"magmom": 0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [0.0, 8.078974922935, 40.241385893513]}, {"abc": [0.5, 0.120227, 0.20195], "label": "S", "properties": {"magmom": 0.007}, "species": [{"element": "S", "occu": 1.0}], "xyz": [1.5814905, 1.5654715590550001, 8.78008260815]}, {"abc": [0.5, 0.620565, 0.861814], "label": "S", "properties": {"magmom": 0.002}, "species": [{"element": "S", "occu": 1.0}], "xyz": [1.5814905, 8.080355145225, 37.468671021838]}, {"abc": [0.5, 0.615757, 0.73317], "label": "S", "properties": {"magmom": 0.118}, "species": [{"element": "S", "occu": 1.0}], "xyz": [1.5814905, 8.017750345505, 31.87567796889]}, {"abc": [0.5, 0.379745, 0.117231], "label": "S", "properties": {"magmom": 0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [1.5814905, 4.944646353925, 5.096795564427]}, {"abc": [0.0, 0.380032, 0.181241], "label": "S", "properties": {"magmom": 0.005}, "species": [{"element": "S", "occu": 1.0}], "xyz": [0.0, 4.94838337088, 7.8797274175970005]}, {"abc": [0.5, 0.620466, 0.989408], "label": "S", "properties": {"magmom": -0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [1.5814905, 8.07906606969, 43.016013731936]}, {"abc": [0.0, 0.884243, 0.26683], "label": "S", "properties": {"magmom": 0.118}, "species": [{"element": "S", "occu": 1.0}], "xyz": [0.0, 11.513697154495, 11.60083903111]}, {"abc": [0.5, 0.374566, 0.245796], "label": "S", "properties": {"magmom": -0.006}, "species": [{"element": "S", "occu": 1.0}], "xyz": [1.5814905, 4.87721077619, 10.686353972532]}, {"abc": [0.0, 0.120466, 0.010592], "label": "S", "properties": {"magmom": -0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [0.0, 1.5685835696900001, 0.46050326806400005]}, {"abc": [0.5, 0.120438, 0.946738], "label": "S", "properties": {"magmom": -0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [1.5814905, 1.5682189826700002, 41.160870751546]}, {"abc": [0.0, 0.120565, 0.138186], "label": "S", "properties": {"magmom": 0.002}, "species": [{"element": "S", "occu": 1.0}], "xyz": [0.0, 1.569872645225, 6.007845978162]}, {"abc": [0.0, 0.874566, 0.754204], "label": "S", "properties": {"magmom": -0.006}, "species": [{"element": "S", "occu": 1.0}], "xyz": [0.0, 11.38769327619, 32.790163027468]}, {"abc": [0.5, 0.625434, 0.245796], "label": "S", "properties": {"magmom": -0.006}, "species": [{"element": "S", "occu": 1.0}], "xyz": [1.5814905, 8.143754223810001, 10.686353972532]}, {"abc": [0.5, 0.379534, 0.989408], "label": "S", "properties": {"magmom": -0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [1.5814905, 4.94189893031, 43.016013731936]}, {"abc": [0.5, 0.620255, 0.117231], "label": "S", "properties": {"magmom": 0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [1.5814905, 8.076318646075, 5.096795564427]}, {"abc": [0.0, 0.379773, 0.79805], "label": "S", "properties": {"magmom": 0.007}, "species": [{"element": "S", "occu": 1.0}], "xyz": [0.0, 4.945010940945, 34.696434391850005]}, {"abc": [0.0, 0.379541, 0.925589], "label": "S", "properties": {"magmom": 0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [0.0, 4.941990077065, 40.241385893513]}, {"abc": [0.0, 0.879534, 0.010592], "label": "S", "properties": {"magmom": -0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [0.0, 11.45238143031, 0.46050326806400005]}, {"abc": [0.5, 0.880032, 0.818759], "label": "S", "properties": {"magmom": 0.005}, "species": [{"element": "S", "occu": 1.0}], "xyz": [1.5814905, 11.45886587088, 35.596789582403]}, {"abc": [0.0, 0.620438, 0.053262], "label": "S", "properties": {"magmom": -0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [0.0, 8.07870148267, 2.315646248454]}, {"abc": [0.5, 0.879562, 0.946738], "label": "S", "properties": {"magmom": -0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [1.5814905, 11.45274601733, 41.160870751546]}, {"abc": [0.0, 0.379562, 0.053262], "label": "S", "properties": {"magmom": -0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [0.0, 4.942263517330001, 2.315646248454]}, {"abc": [0.0, 0.879435, 0.138186], "label": "S", "properties": {"magmom": 0.002}, "species": [{"element": "S", "occu": 1.0}], "xyz": [0.0, 11.451092354775, 6.007845978162]}, {"abc": [0.5, 0.879773, 0.20195], "label": "S", "properties": {"magmom": 0.007}, "species": [{"element": "S", "occu": 1.0}], "xyz": [1.5814905, 11.455493440945, 8.78008260815]}, {"abc": [0.0, 0.125434, 0.754204], "label": "S", "properties": {"magmom": -0.006}, "species": [{"element": "S", "occu": 1.0}], "xyz": [0.0, 1.6332717238099999, 32.790163027468]}, {"abc": [0.0, 0.620227, 0.79805], "label": "S", "properties": {"magmom": 0.007}, "species": [{"element": "S", "occu": 1.0}], "xyz": [0.0, 8.075954059055, 34.696434391850005]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Orthorhombic", "hall": "P 2 2ab -1ab", "number": 59, "point_group": "mmm", "symbol": "Pmmn", "symprec": 0.1, "version": "2.7.0"}}} | |
| {"cif": "# generated using pymatgen\ndata_MoS2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.18542361\n_cell_length_b 3.18544102\n_cell_length_c 13.17839091\n_cell_angle_alpha 89.99679218\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 119.99977069\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MoS2\n_chemical_formula_sum 'Mo2 S4'\n_cell_volume 115.80592571\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 Mo Mo0 1 -0.00000190 -0.00000279 0.25000244 1.0\n Mo Mo1 1 0.00000190 0.00000279 0.74999756 1.0\n S S2 1 0.33332658 0.66665615 0.36774304 1.0\n S S3 1 0.66667342 0.33334385 0.63225696 1.0\n S S4 1 0.66664504 0.33328708 0.86769892 1.0\n S S5 1 0.33335496 0.66671292 0.13230108 1.0\n", "composition": {"Mo": 2.0, "S": 4.0}, "description": "", "elements": ["Mo", "S"], "formula": "MoS2", "identifiers": {"materials_project_id": "mp-1018809"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 1.3361, "density": 4.590481655252597, "energy_above_hull": 0.002389239999999404, "formation_energy_per_atom": -0.9637533052083332, "is_stable": false, "ordering": "Unknown", "theoretical": false, "total_magnetization": 0.0, "volume": 115.80592570624192}, "record_id": "mp-1018809", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 3.1854236100006723, "alpha": 89.9967921791143, "b": 3.1854410159858864, "beta": 89.99999999878392, "c": 13.178390907029309, "gamma": 119.99977069278508, "matrix": [[3.18542361, 2.07e-06, 0.0], [-1.59271126, 2.75867818, 8.824e-05], [0.0, 0.00043043, 13.1783909]], "pbc": [true, true, true], "volume": 115.80592570624192}, "properties": {}, "sites": [{"abc": [-1.9e-06, -2.79e-06, 0.25000244], "label": "Mo", "properties": {}, "species": [{"element": "Mo", "occu": 1.0}], "xyz": [-1.6086404435999996e-06, 9.9911834194e-05, 3.2946298800276064]}, {"abc": [1.9e-06, 2.79e-06, 0.74999756], "label": "Mo", "properties": {}, "species": [{"element": "Mo", "occu": 1.0}], "xyz": [1.6086404435999996e-06, 0.000330518165806, 9.883761019972392]}, {"abc": [0.33332658, 0.66665615, 0.36774304], "label": "S", "properties": {}, "species": [{"element": "S", "occu": 1.0}], "xyz": [-4.398880695255514e-06, 1.8392487521905347, 4.8463203576130125]}, {"abc": [0.66667342, 0.33334385, 0.63225696], "label": "S", "properties": {}, "species": [{"element": "S", "occu": 1.0}], "xyz": [1.592716748880695, 0.9198619278094652, 8.332158782386987]}, {"abc": [0.66664504, 0.33328708, 0.86769892], "label": "S", "properties": {}, "species": [{"element": "S", "occu": 1.0}], "xyz": [1.5927167647768739, 0.9198066588732828, 11.434904960519768]}, {"abc": [0.33335496, 0.66671292, 0.13230108], "label": "S", "properties": {}, "species": [{"element": "S", "occu": 1.0}], "xyz": [-4.414776873629123e-06, 1.8393040211267173, 1.7435741794802329]}], "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_MoS2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.18412680\n_cell_length_b 3.18412536\n_cell_length_c 17.33459995\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 120.00001491\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MoS2\n_chemical_formula_sum 'Mo1 S2'\n_cell_volume 152.20359213\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 Mo Mo0 1 0.33333300 0.66666700 0.21329500 1.0\n S S1 1 0.66666700 0.33333300 0.30278798 1.0\n S S2 1 0.66666700 0.33333300 0.12380102 1.0\n", "composition": {"Mo": 1.0, "S": 2.0}, "description": "", "elements": ["Mo", "S"], "formula": "MoS2", "identifiers": {"materials_project_id": "mp-1023924"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 1.6605999999999999, "density": 1.7463614691422709, "energy_above_hull": 0.01443991333333372, "formation_energy_per_atom": -0.9517026318749989, "is_stable": false, "ordering": "Unknown", "theoretical": true, "total_magnetization": 0.0, "volume": 152.20359213065655}, "record_id": "mp-1023924", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 3.1841268, "alpha": 90.0, "b": 3.1841253644150385, "beta": 90.0, "c": 17.33459995, "gamma": 120.00001491422807, "matrix": [[3.1841268, -0.0, 0.0], [-1.5920634, 2.75753304, 0.0], [0.0, 0.0, 17.33459995]], "pbc": [true, true, true], "volume": 152.20359213065655}, "properties": {}, "sites": [{"abc": [0.333333, 0.666667, 0.213295], "label": "Mo", "properties": {}, "species": [{"element": "Mo", "occu": 1.0}], "xyz": [-1.592063400002175e-06, 1.8383562791776802, 3.6973834963352505]}, {"abc": [0.666667, 0.333333, 0.30278798], "label": "S", "properties": {}, "species": [{"element": "S", "occu": 1.0}], "xyz": [1.5920649920634, 0.91917676082232, 5.248708502968602]}, {"abc": [0.666667, 0.333333, 0.12380102], "label": "S", "properties": {}, "species": [{"element": "S", "occu": 1.0}], "xyz": [1.5920649920634, 0.91917676082232, 2.146041155101949]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Hexagonal", "hall": "P -6 2", "number": 187, "point_group": "-6m2", "symbol": "P-6m2", "symprec": 0.1, "version": "2.7.0"}}} | |
| {"cif": "# generated using pymatgen\ndata_MoS2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.18454084\n_cell_length_b 3.18454207\n_cell_length_c 21.67053472\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 120.00003054\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MoS2\n_chemical_formula_sum 'Mo2 S4'\n_cell_volume 190.32416776\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 Mo Mo0 1 0.66666700 0.33333300 0.44786727 1.0\n Mo Mo1 1 0.33333300 0.66666700 0.15018773 1.0\n S S2 1 0.33333300 0.66666700 0.51940211 1.0\n S S3 1 0.66666700 0.33333300 0.22177650 1.0\n S S4 1 0.33333300 0.66666700 0.37627850 1.0\n S S5 1 0.66666700 0.33333300 0.07865289 1.0\n", "composition": {"Mo": 2.0, "S": 4.0}, "description": "", "elements": ["Mo", "S"], "formula": "MoS2", "identifiers": {"materials_project_id": "mp-1023939"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 1.5539, "density": 2.7931554031389885, "energy_above_hull": 0.007235794999999712, "formation_energy_per_atom": -0.9589067502083329, "is_stable": false, "ordering": "Unknown", "theoretical": true, "total_magnetization": 0.0, "volume": 190.32416775902382}, "record_id": "mp-1023939", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 3.1845408400000004, "alpha": 90.0, "b": 3.1845420719324156, "beta": 90.0, "c": 21.67053472, "gamma": 120.00003053983681, "matrix": [[3.18454084, -3e-08, -0.0], [-1.59227248, 2.7578935, 0.0], [-0.0, 0.0, 21.67053472]], "pbc": [true, true, true], "volume": 190.32416775902382}, "properties": {}, "sites": [{"abc": [0.666667, 0.333333, 0.44786727], "label": "Mo", "properties": {}, "species": [{"element": "Mo", "occu": 1.0}], "xyz": [1.5922713256044396, 0.9192968940354901, 9.705523224486614]}, {"abc": [0.333333, 0.666667, 0.15018773], "label": "Mo", "properties": {}, "species": [{"element": "Mo", "occu": 1.0}], "xyz": [-2.9656044402415205e-06, 1.8385965759645102, 3.2546484174829855]}, {"abc": [0.333333, 0.666667, 0.51940211], "label": "S", "properties": {}, "species": [{"element": "S", "occu": 1.0}], "xyz": [-2.9656044402415205e-06, 1.8385965759645102, 11.255721458396259]}, {"abc": [0.666667, 0.333333, 0.2217765], "label": "S", "properties": {}, "species": [{"element": "S", "occu": 1.0}], "xyz": [1.5922713256044396, 0.9192968940354901, 4.806015343330079]}, {"abc": [0.333333, 0.666667, 0.3762785], "label": "S", "properties": {}, "species": [{"element": "S", "occu": 1.0}], "xyz": [-2.9656044402415205e-06, 1.8385965759645102, 8.15415629863952]}, {"abc": [0.666667, 0.333333, 0.07865289], "label": "S", "properties": {}, "species": [{"element": "S", "occu": 1.0}], "xyz": [1.5922713256044396, 0.9192968940354901, 1.7044501835733408]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Trigonal", "hall": "-P 3 2\"", "number": 164, "point_group": "-3m", "symbol": "P-3m1", "symprec": 0.1, "version": "2.7.0"}}} | |
| {"cif": "# generated using pymatgen\ndata_MoS2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.18401600\n_cell_length_b 3.18401504\n_cell_length_c 28.38731980\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 120.00001001\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MoS2\n_chemical_formula_sum 'Mo3 S6'\n_cell_volume 249.23287646\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 Mo Mo0 1 0.66666700 0.33333300 0.34529000 1.0\n Mo Mo1 1 0.33333300 0.66666700 0.11712523 1.0\n Mo Mo2 1 0.33333300 0.66666700 0.57345477 1.0\n S S3 1 0.33333300 0.66666700 0.39995588 1.0\n S S4 1 0.66666700 0.33333300 0.17179691 1.0\n S S5 1 0.66666700 0.33333300 0.62810249 1.0\n S S6 1 0.33333300 0.66666700 0.29062412 1.0\n S S7 1 0.66666700 0.33333300 0.06247751 1.0\n S S8 1 0.66666700 0.33333300 0.51878209 1.0\n", "composition": {"Mo": 3.0, "S": 6.0}, "description": "", "elements": ["Mo", "S"], "formula": "MoS2", "identifiers": {"materials_project_id": "mp-1025874"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 1.5093, "density": 3.1994473506641885, "energy_above_hull": 0.004413344444444078, "formation_energy_per_atom": -0.9617292007638886, "is_stable": false, "ordering": "Unknown", "theoretical": true, "total_magnetization": 0.0, "volume": 249.23287645928454}, "record_id": "mp-1025874", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 3.184016, "alpha": 90.0, "b": 3.1840150369312044, "beta": 90.0, "c": 28.3873198, "gamma": 120.00001000562516, "matrix": [[3.184016, 0.0, -0.0], [-1.592008, 2.75743763, 0.0], [-0.0, -0.0, 28.3873198]], "pbc": [true, true, true], "volume": 249.23287645928454}, "properties": {}, "sites": [{"abc": [0.666667, 0.333333, 0.34529], "label": "Mo", "properties": {}, "species": [{"element": "Mo", "occu": 1.0}], "xyz": [1.592009592008, 0.91914495752079, 9.801857653742]}, {"abc": [0.333333, 0.666667, 0.11712523], "label": "Mo", "properties": {}, "species": [{"element": "Mo", "occu": 1.0}], "xyz": [-1.5920080000952908e-06, 1.8382926724792101, 3.324871360658554]}, {"abc": [0.333333, 0.666667, 0.57345477], "label": "Mo", "properties": {}, "species": [{"element": "Mo", "occu": 1.0}], "xyz": [-1.5920080000952908e-06, 1.8382926724792101, 16.278843946825447]}, {"abc": [0.333333, 0.666667, 0.39995588], "label": "S", "properties": {}, "species": [{"element": "S", "occu": 1.0}], "xyz": [-1.5920080000952908e-06, 1.8382926724792101, 11.353675471450424]}, {"abc": [0.666667, 0.333333, 0.17179691], "label": "S", "properties": {}, "species": [{"element": "S", "occu": 1.0}], "xyz": [1.592009592008, 0.91914495752079, 4.876853824821818]}, {"abc": [0.666667, 0.333333, 0.62810249], "label": "S", "properties": {}, "species": [{"element": "S", "occu": 1.0}], "xyz": [1.592009592008, 0.91914495752079, 17.8301462508063]}, {"abc": [0.333333, 0.666667, 0.29062412], "label": "S", "properties": {}, "species": [{"element": "S", "occu": 1.0}], "xyz": [-1.5920080000952908e-06, 1.8382926724792101, 8.250039836033576]}, {"abc": [0.666667, 0.333333, 0.06247751], "label": "S", "properties": {}, "species": [{"element": "S", "occu": 1.0}], "xyz": [1.592009592008, 0.91914495752079, 1.773569056677698]}, {"abc": [0.666667, 0.333333, 0.51878209], "label": "S", "properties": {}, "species": [{"element": "S", "occu": 1.0}], "xyz": [1.592009592008, 0.91914495752079, 14.726833095342382]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Hexagonal", "hall": "P -6 2", "number": 187, "point_group": "-6m2", "symbol": "P-6m2", "symprec": 0.1, "version": "2.7.0"}}} | |
| {"cif": "# generated using pymatgen\ndata_MoS2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.18371962\n_cell_length_b 3.18371828\n_cell_length_c 34.47923848\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 120.00001394\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MoS2\n_chemical_formula_sum 'Mo4 S8'\n_cell_volume 302.66184877\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 Mo Mo0 1 0.66666700 0.33333300 0.28068337 1.0\n Mo Mo1 1 0.66666700 0.33333300 0.65333597 1.0\n Mo Mo2 1 0.33333300 0.66666700 0.09514303 1.0\n Mo Mo3 1 0.33333300 0.66666700 0.46779463 1.0\n S S4 1 0.33333300 0.66666700 0.32569270 1.0\n S S5 1 0.33333300 0.66666700 0.69832725 1.0\n S S6 1 0.66666700 0.33333300 0.14014934 1.0\n S S7 1 0.66666700 0.33333300 0.51280769 1.0\n S S8 1 0.33333300 0.66666700 0.23567031 1.0\n S S9 1 0.33333300 0.66666700 0.60832866 1.0\n S S10 1 0.66666700 0.33333300 0.05015075 1.0\n S S11 1 0.66666700 0.33333300 0.42278630 1.0\n", "composition": {"Mo": 4.0, "S": 8.0}, "description": "", "elements": ["Mo", "S"], "formula": "MoS2", "identifiers": {"materials_project_id": "mp-1027525"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 1.4639999999999997, "density": 3.512864139915666, "energy_above_hull": 0.003681534999998348, "formation_energy_per_atom": -0.9624610102083343, "is_stable": false, "ordering": "Unknown", "theoretical": true, "total_magnetization": 0.0, "volume": 302.66184876527046}, "record_id": "mp-1027525", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 3.18371962, "alpha": 90.0, "b": 3.1837182781396827, "beta": 90.0, "c": 34.47923848, "gamma": 120.00001394230934, "matrix": [[3.18371962, -0.0, 0.0], [-1.59185981, 2.75718052, -0.0], [0.0, 0.0, 34.47923848]], "pbc": [true, true, true], "volume": 302.66184876527046}, "properties": {}, "sites": [{"abc": [0.666667, 0.333333, 0.28068337], "label": "Mo", "properties": {}, "species": [{"element": "Mo", "occu": 1.0}], "xyz": [1.5918614018598103, 0.9190592542731599, 9.677748851600077]}, {"abc": [0.666667, 0.333333, 0.65333597], "label": "Mo", "properties": {}, "species": [{"element": "Mo", "occu": 1.0}], "xyz": [1.5918614018598103, 0.9190592542731599, 22.526526717192123]}, {"abc": [0.333333, 0.666667, 0.09514303], "label": "Mo", "properties": {}, "species": [{"element": "Mo", "occu": 1.0}], "xyz": [-1.591859810190499e-06, 1.83812126572684, 3.2804592210797945]}, {"abc": [0.333333, 0.666667, 0.46779463], "label": "Mo", "properties": {}, "species": [{"element": "Mo", "occu": 1.0}], "xyz": [-1.591859810190499e-06, 1.83812126572684, 16.129202607433363]}, {"abc": [0.333333, 0.666667, 0.3256927], "label": "S", "properties": {}, "species": [{"element": "S", "occu": 1.0}], "xyz": [-1.591859810190499e-06, 1.83812126572684, 11.229636274495096]}, {"abc": [0.333333, 0.666667, 0.69832725], "label": "S", "properties": {}, "species": [{"element": "S", "occu": 1.0}], "xyz": [-1.591859810190499e-06, 1.83812126572684, 24.077791789832578]}, {"abc": [0.666667, 0.333333, 0.14014934], "label": "S", "properties": {}, "species": [{"element": "S", "occu": 1.0}], "xyz": [1.5918614018598103, 0.9190592542731599, 4.8322425166746035]}, {"abc": [0.666667, 0.333333, 0.51280769], "label": "S", "properties": {}, "species": [{"element": "S", "occu": 1.0}], "xyz": [1.5918614018598103, 0.9190592542731599, 17.681218637887913]}, {"abc": [0.333333, 0.666667, 0.23567031], "label": "S", "properties": {}, "species": [{"element": "S", "occu": 1.0}], "xyz": [-1.591859810190499e-06, 1.83812126572684, 8.125732821145528]}, {"abc": [0.333333, 0.666667, 0.60832866], "label": "S", "properties": {}, "species": [{"element": "S", "occu": 1.0}], "xyz": [-1.591859810190499e-06, 1.83812126572684, 20.974708942358834]}, {"abc": [0.666667, 0.333333, 0.05015075], "label": "S", "properties": {}, "species": [{"element": "S", "occu": 1.0}], "xyz": [1.5918614018598103, 0.9190592542731599, 1.72915966920086]}, {"abc": [0.666667, 0.333333, 0.4227863], "label": "S", "properties": {}, "species": [{"element": "S", "occu": 1.0}], "xyz": [1.5918614018598103, 0.9190592542731599, 14.577349663776824]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Trigonal", "hall": "-P 3 2\"", "number": 164, "point_group": "-3m", "symbol": "P-3m1", "symprec": 0.1, "version": "2.7.0"}}} | |
| {"cif": "# generated using pymatgen\ndata_MoS2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.50517589\n_cell_length_b 6.50517589\n_cell_length_c 6.50517589\n_cell_angle_alpha 128.85241671\n_cell_angle_beta 128.85241671\n_cell_angle_gamma 75.24815764\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MoS2\n_chemical_formula_sum 'Mo2 S4'\n_cell_volume 162.51394407\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 Mo Mo0 1 0.75000000 0.25000000 0.50000000 1.0\n Mo Mo1 1 0.00000000 0.00000000 0.00000000 1.0\n S S2 1 0.87500000 0.90660800 0.53160800 1.0\n S S3 1 0.09339200 0.62500000 0.96839200 1.0\n S S4 1 0.37500000 0.34339200 0.46839200 1.0\n S S5 1 0.65660800 0.12500000 0.03160800 1.0\n", "composition": {"Mo": 2.0, "S": 4.0}, "description": "", "elements": ["Mo", "S"], "formula": "MoS2", "identifiers": {"materials_project_id": "mp-1042086"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 3.2711345514241996, "energy_above_hull": 0.6475009966666683, "formation_energy_per_atom": -0.31864154854166554, "is_stable": false, "ordering": "NM", "theoretical": true, "total_magnetization": 0.0001117, "volume": 162.51394406646963}, "record_id": "mp-1042086", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 6.505175893350232, "alpha": 128.85241671196073, "b": 6.505175893350232, "beta": 128.85241671196073, "c": 6.505175893350232, "gamma": 75.24815763590607, "matrix": [[-2.80811, 2.80811, 5.152315], [2.80811, -2.80811, 5.152315], [2.80811, 2.80811, -5.152315]], "pbc": [true, true, true], "volume": 162.51394406646963}, "properties": {}, "sites": [{"abc": [0.75, 0.25, 0.5], "label": "Mo", "properties": {"magmom": -0.0}, "species": [{"element": "Mo", "occu": 1.0}], "xyz": [-2.220446049250313e-16, 2.80811, 2.5761575]}, {"abc": [0.0, 0.0, 0.0], "label": "Mo", "properties": {"magmom": -0.0}, "species": [{"element": "Mo", "occu": 1.0}], "xyz": [0.0, 0.0, 0.0]}, {"abc": [0.875, 0.906608, 0.531608], "label": "S", "properties": {"magmom": 0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [1.5815724817599999, 1.404055, 6.440393749999999]}, {"abc": [0.093392, 0.625, 0.968392], "label": "S", "properties": {"magmom": -0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [4.212165000000001, 1.2265375182400002, -1.2880787499999995]}, {"abc": [0.375, 0.343392, 0.468392], "label": "S", "properties": {"magmom": -0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [1.2265375182399998, 1.404055, 1.28807875]}, {"abc": [0.656608, 0.125, 0.031608], "label": "S", "properties": {"magmom": 0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [-1.404055, 1.5815724817599999, 3.8642362499999994]}], "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_MoS2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.22746456\n_cell_length_b 3.22746456\n_cell_length_c 6.31247342\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 120.00001561\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MoS2\n_chemical_formula_sum 'Mo1 S2'\n_cell_volume 56.94467130\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 Mo Mo0 1 -0.00000000 0.00000000 0.50000000 1.0\n S S1 1 0.33333300 0.66666700 0.25531932 1.0\n S S2 1 0.66666700 0.33333300 0.74468068 1.0\n", "composition": {"Mo": 1.0, "S": 2.0}, "description": "", "elements": ["Mo", "S"], "formula": "MoS2", "identifiers": {"materials_project_id": "mp-1238797"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 4.667732427029983, "energy_above_hull": 0.2963038133333349, "formation_energy_per_atom": -0.6698387318749989, "is_stable": false, "ordering": "NM", "theoretical": true, "total_magnetization": 2.4e-06, "volume": 56.944671297525716}, "record_id": "mp-1238797", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 3.227464561587396, "alpha": 90.0, "b": 3.227464561587396, "beta": 90.0, "c": 6.31247342, "gamma": 120.00001561170188, "matrix": [[1.6137319, -2.79506652, -0.0], [1.6137319, 2.79506652, 0.0], [-0.0, 0.0, 6.31247342]], "pbc": [true, true, true], "volume": 56.944671297525716}, "properties": {}, "sites": [{"abc": [-0.0, 0.0, 0.5], "label": "Mo", "properties": {"magmom": -0.0}, "species": [{"element": "Mo", "occu": 1.0}], "xyz": [0.0, 0.0, 3.15623671]}, {"abc": [0.333333, 0.666667, 0.25531932], "label": "S", "properties": {"magmom": -0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [1.6137319, 0.9316907033776802, 1.6116964211124745]}, {"abc": [0.666667, 0.333333, 0.74468068], "label": "S", "properties": {"magmom": -0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [1.6137319, -0.9316907033776802, 4.700776998887525]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Trigonal", "hall": "-P 3 2\"", "number": 164, "point_group": "-3m", "symbol": "P-3m1", "symprec": 0.1, "version": "2.7.0"}}} | |
| {"cif": "# generated using pymatgen\ndata_MoS2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.78765941\n_cell_length_b 6.78765941\n_cell_length_c 6.78765941\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 MoS2\n_chemical_formula_sum 'Mo4 S8'\n_cell_volume 221.12870861\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 Mo Mo0 1 0.85884800 0.85884800 0.42345700 1.0\n Mo Mo1 1 0.42345700 0.85884800 0.85884800 1.0\n Mo Mo2 1 0.85884800 0.85884800 0.85884800 1.0\n Mo Mo3 1 0.85884800 0.42345700 0.85884800 1.0\n S S4 1 0.61490900 0.15527400 0.61490900 1.0\n S S5 1 0.15527400 0.61490900 0.61490900 1.0\n S S6 1 0.61490900 0.61490900 0.61490900 1.0\n S S7 1 0.11847800 0.11847800 0.11847800 1.0\n S S8 1 0.11847800 0.64456500 0.11847800 1.0\n S S9 1 0.11847800 0.11847800 0.64456500 1.0\n S S10 1 0.64456500 0.11847800 0.11847800 1.0\n S S11 1 0.61490900 0.61490900 0.15527400 1.0\n", "composition": {"Mo": 4.0, "S": 8.0}, "description": "", "elements": ["Mo", "S"], "formula": "MoS2", "identifiers": {"materials_project_id": "mp-1405065"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 4.808104572859826, "energy_above_hull": 0.2675430358333326, "formation_energy_per_atom": -0.6985995093750006, "is_stable": false, "ordering": "NM", "theoretical": true, "total_magnetization": 0.0007221, "volume": 221.12870860787197}, "record_id": "mp-1405065", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 6.7876594139659066, "alpha": 59.99999999999999, "b": 6.7876594139659066, "beta": 59.99999999999999, "c": 6.7876594139659066, "gamma": 59.99999999999999, "matrix": [[0.0, 4.7996, 4.7996], [4.7996, 0.0, 4.7996], [4.7996, 4.7996, 0.0]], "pbc": [true, true, true], "volume": 221.12870860787197}, "properties": {}, "sites": [{"abc": [0.858848, 0.858848, 0.423457], "label": "Mo", "properties": {"magmom": 0.0}, "species": [{"element": "Mo", "occu": 1.0}], "xyz": [6.154551078, 6.154551078, 8.2442537216]}, {"abc": [0.423457, 0.858848, 0.858848], "label": "Mo", "properties": {"magmom": 0.0}, "species": [{"element": "Mo", "occu": 1.0}], "xyz": [8.2442537216, 6.154551078, 6.154551078]}, {"abc": [0.858848, 0.858848, 0.858848], "label": "Mo", "properties": {"magmom": 0.0}, "species": [{"element": "Mo", "occu": 1.0}], "xyz": [8.2442537216, 8.2442537216, 8.2442537216]}, {"abc": [0.858848, 0.423457, 0.858848], "label": "Mo", "properties": {"magmom": 0.0}, "species": [{"element": "Mo", "occu": 1.0}], "xyz": [6.154551078, 8.2442537216, 6.154551078]}, {"abc": [0.614909, 0.155274, 0.614909], "label": "S", "properties": {"magmom": 0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [3.6965703268, 5.9026344728, 3.6965703268]}, {"abc": [0.155274, 0.614909, 0.614909], "label": "S", "properties": {"magmom": 0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [5.9026344728, 3.6965703268, 3.6965703268]}, {"abc": [0.614909, 0.614909, 0.614909], "label": "S", "properties": {"magmom": 0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [5.9026344728, 5.9026344728, 5.9026344728]}, {"abc": [0.118478, 0.118478, 0.118478], "label": "S", "properties": {"magmom": 0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [1.1372940176, 1.1372940176, 1.1372940176]}, {"abc": [0.118478, 0.644565, 0.118478], "label": "S", "properties": {"magmom": 0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [3.6623011828000003, 1.1372940176, 3.6623011828000003]}, {"abc": [0.118478, 0.118478, 0.644565], "label": "S", "properties": {"magmom": -0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [3.6623011828000003, 3.6623011828000003, 1.1372940176]}, {"abc": [0.644565, 0.118478, 0.118478], "label": "S", "properties": {"magmom": -0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [1.1372940176, 3.6623011828000003, 3.6623011828000003]}, {"abc": [0.614909, 0.614909, 0.155274], "label": "S", "properties": {"magmom": 0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [3.6965703268, 3.6965703268, 5.9026344728]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Cubic", "hall": "F -4 2 3", "number": 216, "point_group": "-43m", "symbol": "F-43m", "symprec": 0.1, "version": "2.7.0"}}} | |
| {"cif": "# generated using pymatgen\ndata_MoS3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.42516900\n_cell_length_b 6.10693000\n_cell_length_c 8.06268438\n_cell_angle_alpha 73.89799943\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MoS3\n_chemical_formula_sum 'Mo2 S6'\n_cell_volume 209.33972867\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 Mo Mo0 1 0.25000000 0.70687500 0.30708000 1.0\n Mo Mo1 1 0.75000000 0.29312500 0.69292000 1.0\n S S2 1 0.75000000 0.54371700 0.38116300 1.0\n S S3 1 0.25000000 0.45628300 0.61883700 1.0\n S S4 1 0.25000000 0.05062800 0.31463700 1.0\n S S5 1 0.75000000 0.94937200 0.68536300 1.0\n S S6 1 0.25000000 0.70412600 0.04296200 1.0\n S S7 1 0.75000000 0.29587400 0.95703800 1.0\n", "composition": {"Mo": 2.0, "S": 6.0}, "description": "", "elements": ["Mo", "S"], "formula": "MoS3", "identifiers": {"materials_project_id": "mp-1239169"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.7265000000000001, "density": 3.0481330613690405, "energy_above_hull": 0.3029317479687492, "formation_energy_per_atom": -0.42167516093750024, "is_stable": false, "ordering": "NM", "theoretical": true, "total_magnetization": 0.0002434, "volume": 209.33972866896224}, "record_id": "mp-1239169", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 4.425169, "alpha": 73.89799943298289, "b": 6.10693, "beta": 90.0, "c": 8.062684375467144, "gamma": 90.0, "matrix": [[4.425169, 0.0, 0.0], [0.0, 6.10693, 0.0], [0.0, 2.236171, 7.746381]], "pbc": [true, true, true], "volume": 209.33972866896224}, "properties": {}, "sites": [{"abc": [0.25, 0.706875, 0.30708], "label": "Mo", "properties": {"magmom": -0.0}, "species": [{"element": "Mo", "occu": 1.0}], "xyz": [1.10629225, 5.0035195344300005, 2.3787586774800005]}, {"abc": [0.75, 0.293125, 0.69292], "label": "Mo", "properties": {"magmom": -0.0}, "species": [{"element": "Mo", "occu": 1.0}], "xyz": [3.3188767500000003, 3.3395814655700002, 5.36762232252]}, {"abc": [0.75, 0.543717, 0.381163], "label": "S", "properties": {"magmom": 0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [3.3188767500000003, 4.172787305683, 2.952633821103]}, {"abc": [0.25, 0.456283, 0.618837], "label": "S", "properties": {"magmom": 0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [1.10629225, 4.1703136943170005, 4.793747178897]}, {"abc": [0.25, 0.050628, 0.314637], "label": "S", "properties": {"magmom": -0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [1.10629225, 1.012763786967, 2.437298078697]}, {"abc": [0.75, 0.949372, 0.685363], "label": "S", "properties": {"magmom": -0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [3.3188767500000003, 7.330337213033, 5.309082921303001]}, {"abc": [0.25, 0.704126, 0.042962], "label": "S", "properties": {"magmom": 0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [1.10629225, 4.396118571682, 0.33280002052200003]}, {"abc": [0.75, 0.295874, 0.957038], "label": "S", "properties": {"magmom": 0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [3.3188767500000003, 3.9469824283180004, 7.4135809794780005]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Monoclinic", "hall": "-P 2yb", "number": 11, "point_group": "2/m", "symbol": "P2_1/m", "symprec": 0.1, "version": "2.7.0"}}} | |
| {"cif": "# generated using pymatgen\ndata_MoS3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.87488512\n_cell_length_b 7.43499879\n_cell_length_c 10.93549625\n_cell_angle_alpha 80.20946304\n_cell_angle_beta 87.13664612\n_cell_angle_gamma 63.46876188\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MoS3\n_chemical_formula_sum 'Mo1 S3'\n_cell_volume 277.64555746\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 Mo Mo0 1 0.62487000 0.96065100 0.23597100 1.0\n S S1 1 0.27453100 0.79258700 0.20498700 1.0\n S S2 1 0.71201600 0.74363200 0.69993800 1.0\n S S3 1 0.35158300 0.25412900 0.28610400 1.0\n", "composition": {"Mo": 1.0, "S": 3.0}, "description": "", "elements": ["Mo", "S"], "formula": "MoS3", "identifiers": {"materials_project_id": "mp-1239183"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.01429999999999998, "density": 1.1491185990083697, "energy_above_hull": 1.4967447292187508, "formation_energy_per_atom": 0.7721378203125013, "is_stable": false, "ordering": "FiM", "theoretical": true, "total_magnetization": 4.9e-06, "volume": 277.64555745792114}, "record_id": "mp-1239183", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 3.8748851192004388, "alpha": 80.2094630446084, "b": 7.434998793152827, "beta": 87.13664611724472, "c": 10.935496253534634, "gamma": 63.468761878045, "matrix": [[3.664636, 1.257132, 0.069259], [0.982552, 7.330794, 0.757138], [0.116335, 0.743626, 10.909563]], "pbc": [true, true, true], "volume": 277.6455574579212}, "properties": {}, "sites": [{"abc": [0.62487, 0.960651, 0.235971], "label": "Mo", "properties": {"magmom": 1.613}, "species": [{"element": "Mo", "occu": 1.0}], "xyz": [3.261262344957, 8.00335283058, 3.344963738841]}, {"abc": [0.274531, 0.792587, 0.204987], "label": "S", "properties": {"magmom": -0.083}, "species": [{"element": "S", "occu": 1.0}], "xyz": [1.8086612903850001, 6.307847392032, 2.855430069216]}, {"abc": [0.712016, 0.743632, 0.699938], "label": "S", "properties": {"magmom": -1.076}, "species": [{"element": "S", "occu": 1.0}], "xyz": [3.42136386227, 6.867003197108, 8.248363268454]}, {"abc": [0.351583, 0.254129, 0.286104], "label": "S", "properties": {"magmom": -0.049}, "species": [{"element": "S", "occu": 1.0}], "xyz": [1.571402584836, 2.517707961486, 3.3380306223510003]}], "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_MoS3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.08733600\n_cell_length_b 3.40389000\n_cell_length_c 8.18372387\n_cell_angle_alpha 85.12178654\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MoS3\n_chemical_formula_sum 'Mo1 S3'\n_cell_volume 85.69083644\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 Mo Mo0 1 0.50000000 0.10713400 0.24515500 1.0\n S S1 1 0.50000000 0.05858300 0.51534400 1.0\n S S2 1 0.00000000 0.37233100 0.64981200 1.0\n S S3 1 0.00000000 0.62315200 0.13848900 1.0\n", "composition": {"Mo": 1.0, "S": 3.0}, "description": "", "elements": ["Mo", "S"], "formula": "MoS3", "identifiers": {"materials_project_id": "mp-1239203"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 3.7232414486279355, "energy_above_hull": 0.6021521092187498, "formation_energy_per_atom": -0.12245479968749962, "is_stable": false, "ordering": "NM", "theoretical": true, "total_magnetization": 0.0003336, "volume": 85.69083644159512}, "record_id": "mp-1239203", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 3.087336, "alpha": 85.12178654093455, "b": 3.40389, "beta": 90.0, "c": 8.18372387288232, "gamma": 90.0, "matrix": [[3.087336, 0.0, 0.0], [0.0, 3.40389, 0.0], [0.0, 0.695928, 8.15408]], "pbc": [true, true, true], "volume": 85.69083644159512}, "properties": {}, "sites": [{"abc": [0.5, 0.107134, 0.245155], "label": "Mo", "properties": {"magmom": -0.0}, "species": [{"element": "Mo", "occu": 1.0}], "xyz": [1.543668, 0.5352825801, 1.9990134824]}, {"abc": [0.5, 0.058583, 0.515344], "label": "S", "properties": {"magmom": 0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [1.543668, 0.558052407102, 4.20215620352]}, {"abc": [0.0, 0.372331, 0.649812], "label": "S", "properties": {"magmom": 0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [0.0, 1.7195961331260001, 5.29861903296]}, {"abc": [0.0, 0.623152, 0.138489], "label": "S", "properties": {"magmom": -0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [0.0, 2.2175192340720002, 1.12925038512]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Monoclinic", "hall": "P -2y", "number": 6, "point_group": "m", "symbol": "Pm", "symprec": 0.1, "version": "2.7.0"}}} | |
| {"cif": "# generated using pymatgen\ndata_MoS6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 9.43134677\n_cell_length_b 9.43134677\n_cell_length_c 49.25940400\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 123.33073361\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MoS6\n_chemical_formula_sum 'Mo1 S6'\n_cell_volume 3660.91510730\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 Mo Mo0 1 0.00000000 0.00000000 0.00000000 1.0\n S S1 1 0.00000000 0.00000000 0.25009400 1.0\n S S2 1 0.00000000 0.00000000 0.74990600 1.0\n S S3 1 0.24230200 0.99094500 0.00000000 1.0\n S S4 1 0.75769800 0.00905500 0.00000000 1.0\n S S5 1 0.99094500 0.24230200 0.00000000 1.0\n S S6 1 0.00905500 0.75769800 0.00000000 1.0\n", "composition": {"Mo": 1.0, "S": 6.0}, "description": "", "elements": ["Mo", "S"], "formula": "MoS6", "identifiers": {"materials_project_id": "mp-1211453"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.21579999999999977, "density": 0.13078239066154576, "energy_above_hull": 1.2936834853571426, "formation_energy_per_atom": 0.8796223945535685, "is_stable": false, "ordering": "FiM", "theoretical": true, "total_magnetization": 2.000972, "volume": 3660.915107300307}, "record_id": "mp-1211453", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 9.431346774250748, "alpha": 90.0, "b": 9.431346774250748, "beta": 90.0, "c": 49.259404, "gamma": 123.33073360713581, "matrix": [[4.476309, -8.301383, 0.0], [4.476309, 8.301383, 0.0], [0.0, 0.0, 49.259404]], "pbc": [true, true, true], "volume": 3660.915107300307}, "properties": {}, "sites": [{"abc": [0.0, 0.0, 0.0], "label": "Mo", "properties": {"magmom": 1.851}, "species": [{"element": "Mo", "occu": 1.0}], "xyz": [0.0, 0.0, 0.0]}, {"abc": [0.0, 0.0, 0.250094], "label": "S", "properties": {"magmom": -1.114}, "species": [{"element": "S", "occu": 1.0}], "xyz": [0.0, 0.0, 12.319481383976001]}, {"abc": [0.0, 0.0, 0.749906], "label": "S", "properties": {"magmom": -1.114}, "species": [{"element": "S", "occu": 1.0}], "xyz": [0.0, 0.0, 36.939922616024]}, {"abc": [0.242302, 0.990945, 0.0], "label": "S", "properties": {"magmom": -0.06}, "species": [{"element": "S", "occu": 1.0}], "xyz": [5.520394645322999, 6.214772273269, 0.0]}, {"abc": [0.757698, 0.009055, 0.0], "label": "S", "properties": {"magmom": -0.06}, "species": [{"element": "S", "occu": 1.0}], "xyz": [3.4322233546769993, -6.214772273268999, 0.0]}, {"abc": [0.990945, 0.242302, 0.0], "label": "S", "properties": {"magmom": -0.06}, "species": [{"element": "S", "occu": 1.0}], "xyz": [5.520394645322999, -6.214772273269, 0.0]}, {"abc": [0.009055, 0.757698, 0.0], "label": "S", "properties": {"magmom": -0.06}, "species": [{"element": "S", "occu": 1.0}], "xyz": [3.4322233546769993, 6.214772273268999, 0.0]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Orthorhombic", "hall": "-C 2 2", "number": 65, "point_group": "mmm", "symbol": "Cmmm", "symprec": 0.1, "version": "2.7.0"}}} | |
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