raw/materials_project/materials_project-part-167.jsonl

{"cif": "# generated using pymatgen\ndata_YF3\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   4.35539975\n_cell_length_b   6.38818413\n_cell_length_c   6.85619609\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   YF3\n_chemical_formula_sum   'Y4 F12'\n_cell_volume   190.76059901\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  Y  Y0  1  0.93669724  0.63082763  0.75000000  1.0\n  Y  Y1  1  0.43669724  0.86917237  0.25000000  1.0\n  Y  Y2  1  0.56330276  0.13082763  0.75000000  1.0\n  Y  Y3  1  0.06330276  0.36917237  0.25000000  1.0\n  F  F4  1  0.38135667  0.16554485  0.43706078  1.0\n  F  F5  1  0.88135667  0.33445515  0.56293922  1.0\n  F  F6  1  0.11864333  0.66554485  0.06293922  1.0\n  F  F7  1  0.61864333  0.83445515  0.93706078  1.0\n  F  F8  1  0.58597858  0.52183381  0.25000000  1.0\n  F  F9  1  0.08597858  0.97816619  0.75000000  1.0\n  F  F10  1  0.91402142  0.02183381  0.25000000  1.0\n  F  F11  1  0.41402142  0.47816619  0.75000000  1.0\n  F  F12  1  0.38135667  0.16554485  0.06293922  1.0\n  F  F13  1  0.88135667  0.33445515  0.93706078  1.0\n  F  F14  1  0.11864333  0.66554485  0.43706078  1.0\n  F  F15  1  0.61864333  0.83445515  0.56293922  1.0\n", "composition": {"F": 12.0, "Y": 4.0}, "description": "", "elements": ["F", "Y"], "formula": "YF3", "identifiers": {"materials_project_id": "mp-2416"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 7.545699999999999, "density": 5.0801771628136665, "energy_above_hull": 0.0, "formation_energy_per_atom": -4.414995783125, "is_stable": true, "ordering": "Unknown", "theoretical": false, "total_magnetization": 0.0, "volume": 190.7605990090638}, "record_id": "mp-2416", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 4.35539975, "alpha": 90.0, "b": 6.38818413, "beta": 90.0, "c": 6.85619609, "gamma": 90.0, "matrix": [[4.35539975, 0.0, 0.0], [0.0, 6.38818413, 0.0], [0.0, 0.0, 6.85619609]], "pbc": [true, true, true], "volume": 190.7605990090638}, "properties": {}, "sites": [{"abc": [0.93669724, 0.63082763, 0.75], "label": "Y", "properties": {}, "species": [{"element": "Y", "occu": 1.0}], "xyz": [4.07969092492169, 4.029843054731511, 5.1421470675]}, {"abc": [0.43669724, 0.86917237, 0.25], "label": "Y", "properties": {}, "species": [{"element": "Y", "occu": 1.0}], "xyz": [1.90199104992169, 5.552433140268488, 1.7140490225]}, {"abc": [0.56330276, 0.13082763, 0.75], "label": "Y", "properties": {}, "species": [{"element": "Y", "occu": 1.0}], "xyz": [2.45340870007831, 0.8357509897315119, 5.1421470675]}, {"abc": [0.06330276, 0.36917237, 0.25], "label": "Y", "properties": {}, "species": [{"element": "Y", "occu": 1.0}], "xyz": [0.27570882507831, 2.358341075268488, 1.7140490225]}, {"abc": [0.38135667, 0.16554485, 0.43706078], "label": "F", "properties": {}, "species": [{"element": "F", "occu": 1.0}], "xyz": [1.6609607451788326, 1.0575309835732305, 2.9965744109283503]}, {"abc": [0.88135667, 0.33445515, 0.56293922], "label": "F", "properties": {}, "species": [{"element": "F", "occu": 1.0}], "xyz": [3.8386606201788323, 2.1365610814267693, 3.8596216790716498]}, {"abc": [0.11864333, 0.66554485, 0.06293922], "label": "F", "properties": {}, "species": [{"element": "F", "occu": 1.0}], "xyz": [0.5167391298211675, 4.25162304857323, 0.43152363407164984]}, {"abc": [0.61864333, 0.83445515, 0.93706078], "label": "F", "properties": {}, "species": [{"element": "F", "occu": 1.0}], "xyz": [2.694439004821168, 5.33065314642677, 6.42467245592835]}, {"abc": [0.58597858, 0.52183381, 0.25], "label": "F", "properties": {}, "species": [{"element": "F", "occu": 1.0}], "xyz": [2.5521709608373553, 3.333570463539435, 1.7140490225]}, {"abc": [0.08597858, 0.97816619, 0.75], "label": "F", "properties": {}, "species": [{"element": "F", "occu": 1.0}], "xyz": [0.374471085837355, 6.248705731460565, 5.1421470675]}, {"abc": [0.91402142, 0.02183381, 0.25], "label": "F", "properties": {}, "species": [{"element": "F", "occu": 1.0}], "xyz": [3.980928664162645, 0.13947839853943528, 1.7140490225]}, {"abc": [0.41402142, 0.47816619, 0.75], "label": "F", "properties": {}, "species": [{"element": "F", "occu": 1.0}], "xyz": [1.8032287891626448, 3.0546136664605648, 5.1421470675]}, {"abc": [0.38135667, 0.16554485, 0.06293922], "label": "F", "properties": {}, "species": [{"element": "F", "occu": 1.0}], "xyz": [1.6609607451788326, 1.0575309835732305, 0.43152363407164984]}, {"abc": [0.88135667, 0.33445515, 0.93706078], "label": "F", "properties": {}, "species": [{"element": "F", "occu": 1.0}], "xyz": [3.8386606201788323, 2.1365610814267693, 6.42467245592835]}, {"abc": [0.11864333, 0.66554485, 0.43706078], "label": "F", "properties": {}, "species": [{"element": "F", "occu": 1.0}], "xyz": [0.5167391298211675, 4.25162304857323, 2.9965744109283503]}, {"abc": [0.61864333, 0.83445515, 0.56293922], "label": "F", "properties": {}, "species": [{"element": "F", "occu": 1.0}], "xyz": [2.694439004821168, 5.33065314642677, 3.8596216790716498]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Orthorhombic", "hall": "-P 2ac 2n", "number": 62, "point_group": "mmm", "symbol": "Pnma", "symprec": 0.1, "version": "2.7.0"}}}
{"cif": "# generated using pymatgen\ndata_YF3\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   5.38534300\n_cell_length_b   5.38534300\n_cell_length_c   5.38534300\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   YF3\n_chemical_formula_sum   'Y3 F9'\n_cell_volume   156.18528270\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  Y  Y0  1  0.00000000  0.50000000  0.50000000  1.0\n  Y  Y1  1  0.50000000  0.50000000  0.00000000  1.0\n  Y  Y2  1  0.50000000  0.00000000  0.50000000  1.0\n  F  F3  1  0.24247900  0.75752100  0.75752100  1.0\n  F  F4  1  0.75752100  0.75752100  0.24247900  1.0\n  F  F5  1  0.75752100  0.24247900  0.24247900  1.0\n  F  F6  1  0.75752100  0.24247900  0.75752100  1.0\n  F  F7  1  0.50000000  0.50000000  0.50000000  1.0\n  F  F8  1  0.24247900  0.75752100  0.24247900  1.0\n  F  F9  1  0.24247900  0.24247900  0.75752100  1.0\n  F  F10  1  0.75752100  0.75752100  0.75752100  1.0\n  F  F11  1  0.24247900  0.24247900  0.24247900  1.0\n", "composition": {"F": 9.0, "Y": 3.0}, "description": "", "elements": ["F", "Y"], "formula": "YF3", "identifiers": {"materials_project_id": "mp-556242"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 5.6205, "density": 4.653596141883278, "energy_above_hull": 0.2004715252083331, "formation_energy_per_atom": -4.2145242579166675, "is_stable": false, "ordering": "NM", "theoretical": false, "total_magnetization": 9.18e-05, "volume": 156.18528269918494}, "record_id": "mp-556242", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 5.385343, "alpha": 90.0, "b": 5.385343, "beta": 90.0, "c": 5.385343, "gamma": 90.0, "matrix": [[5.385343, 0.0, 0.0], [0.0, 5.385343, 0.0], [0.0, 0.0, 5.385343]], "pbc": [true, true, true], "volume": 156.18528269918494}, "properties": {}, "sites": [{"abc": [0.0, 0.5, 0.5], "label": "Y", "properties": {"magmom": -0.0}, "species": [{"element": "Y", "occu": 1.0}], "xyz": [0.0, 2.6926715, 2.6926715]}, {"abc": [0.5, 0.5, 0.0], "label": "Y", "properties": {"magmom": -0.0}, "species": [{"element": "Y", "occu": 1.0}], "xyz": [2.6926715, 2.6926715, 0.0]}, {"abc": [0.5, 0.0, 0.5], "label": "Y", "properties": {"magmom": -0.0}, "species": [{"element": "Y", "occu": 1.0}], "xyz": [2.6926715, 0.0, 2.6926715]}, {"abc": [0.242479, 0.757521, 0.757521], "label": "F", "properties": {"magmom": -0.0}, "species": [{"element": "F", "occu": 1.0}], "xyz": [1.3058325852969999, 4.079510414703, 4.079510414703]}, {"abc": [0.757521, 0.757521, 0.242479], "label": "F", "properties": {"magmom": -0.0}, "species": [{"element": "F", "occu": 1.0}], "xyz": [4.079510414703, 4.079510414703, 1.3058325852969999]}, {"abc": [0.757521, 0.242479, 0.242479], "label": "F", "properties": {"magmom": -0.0}, "species": [{"element": "F", "occu": 1.0}], "xyz": [4.079510414703, 1.3058325852969999, 1.3058325852969999]}, {"abc": [0.757521, 0.242479, 0.757521], "label": "F", "properties": {"magmom": -0.0}, "species": [{"element": "F", "occu": 1.0}], "xyz": [4.079510414703, 1.3058325852969999, 4.079510414703]}, {"abc": [0.5, 0.5, 0.5], "label": "F", "properties": {"magmom": 0.0}, "species": [{"element": "F", "occu": 1.0}], "xyz": [2.6926715, 2.6926715, 2.6926715]}, {"abc": [0.242479, 0.757521, 0.242479], "label": "F", "properties": {"magmom": -0.0}, "species": [{"element": "F", "occu": 1.0}], "xyz": [1.3058325852969999, 4.079510414703, 1.3058325852969999]}, {"abc": [0.242479, 0.242479, 0.757521], "label": "F", "properties": {"magmom": -0.0}, "species": [{"element": "F", "occu": 1.0}], "xyz": [1.3058325852969999, 1.3058325852969999, 4.079510414703]}, {"abc": [0.757521, 0.757521, 0.757521], "label": "F", "properties": {"magmom": -0.0}, "species": [{"element": "F", "occu": 1.0}], "xyz": [4.079510414703, 4.079510414703, 4.079510414703]}, {"abc": [0.242479, 0.242479, 0.242479], "label": "F", "properties": {"magmom": -0.0}, "species": [{"element": "F", "occu": 1.0}], "xyz": [1.3058325852969999, 1.3058325852969999, 1.3058325852969999]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Cubic", "hall": "-P 4 2 3", "number": 221, "point_group": "m-3m", "symbol": "Pm-3m", "symprec": 0.1, "version": "2.7.0"}}}
{"cif": "# generated using pymatgen\ndata_YF3\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   6.75937308\n_cell_length_b   6.75931799\n_cell_length_c   6.94432009\n_cell_angle_alpha   90.00061957\n_cell_angle_beta   90.00055689\n_cell_angle_gamma   119.99989403\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   YF3\n_chemical_formula_sum   'Y6 F18'\n_cell_volume   274.77051141\n_cell_formula_units_Z   6\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n  1  'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n  Y  Y0  1  0.34548764  0.34549002  0.75000144  1.0\n  Y  Y1  1  0.65451317  -0.00000037  0.74999821  1.0\n  Y  Y2  1  0.99999829  0.65450716  0.74999999  1.0\n  Y  Y3  1  0.34548683  0.00000037  0.25000179  1.0\n  Y  Y4  1  0.00000171  0.34549284  0.25000001  1.0\n  Y  Y5  1  0.65451236  0.65450998  0.24999856  1.0\n  F  F6  1  0.69312511  0.62628546  0.57888436  1.0\n  F  F7  1  0.37372706  0.06684455  0.57888886  1.0\n  F  F8  1  0.93315005  0.30687617  0.57888558  1.0\n  F  F9  1  0.69312622  0.06684997  0.07888294  1.0\n  F  F10  1  0.93315158  0.62627233  0.07888666  1.0\n  F  F11  1  0.37372693  0.30687909  0.07888596  1.0\n  F  F12  1  0.30687489  0.37371454  0.42111564  1.0\n  F  F13  1  0.62627294  0.93315545  0.42111114  1.0\n  F  F14  1  0.06684995  0.69312383  0.42111442  1.0\n  F  F15  1  0.30687378  0.93315003  0.92111706  1.0\n  F  F16  1  0.06684842  0.37372767  0.92111334  1.0\n  F  F17  1  0.62627307  0.69312091  0.92111404  1.0\n  F  F18  1  0.33333135  0.66666528  0.68201246  1.0\n  F  F19  1  0.33333344  0.66666389  0.18201463  1.0\n  F  F20  1  0.66666865  0.33333472  0.31798754  1.0\n  F  F21  1  0.66666656  0.33333611  0.81798537  1.0\n  F  F22  1  0.00000256  0.00000162  0.75000107  1.0\n  F  F23  1  0.99999744  0.99999838  0.24999893  1.0\n", "composition": {"F": 18.0, "Y": 6.0}, "description": "", "elements": ["F", "Y"], "formula": "YF3", "identifiers": {"materials_project_id": "mp-1191736"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 7.4289, "density": 5.29040198131536, "energy_above_hull": 0.026961792291666953, "formation_energy_per_atom": -4.388033990833333, "is_stable": false, "ordering": "Unknown", "theoretical": false, "total_magnetization": 0.0, "volume": 274.77051141099304}, "record_id": "mp-1191736", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 6.759373080637826, "alpha": 90.00061957200937, "b": 6.759317987237995, "beta": 90.00055688841493, "c": 6.94432009035886, "gamma": 119.99989403347833, "matrix": [[-3.37970634, -5.85377737, 3.303e-05], [-3.37965002, 5.85374627, 3.707e-05], [7.057e-05, -1.99e-06, -6.94432009]], "pbc": [true, true, true], "volume": 274.7705114109931}, "properties": {}, "sites": [{"abc": [0.34548764, 0.34549002, 0.75000144], "label": "Y", "properties": {}, "species": [{"element": "Y", "occu": 1.0}], "xyz": [-2.335229192700817, 1.6947476530214539e-06, -5.208225848549139]}, {"abc": [0.65451317, -3.7e-07, 0.74999821], "label": "Y", "properties": {}, "species": [{"element": "Y", "occu": 1.0}], "xyz": [-2.21200813241831, -3.8313780412955207, -5.20820601861075]}, {"abc": [0.99999829, 0.65450716, 0.74999999], "label": "Y", "properties": {}, "species": [{"element": "Y", "occu": 1.0}], "xyz": [-5.591652769587006, -2.022450006002384, -5.208182705532859]}, {"abc": [0.34548683, 3.7e-07, 0.25000179], "label": "Y", "properties": {}, "species": [{"element": "Y", "occu": 1.0}], "xyz": [-1.1676276375816892, -2.0224013187044796, -1.7360810413892502]}, {"abc": [1.71e-06, 0.34549284, 0.25000001], "label": "Y", "properties": {}, "species": [{"element": "Y", "occu": 1.0}], "xyz": [-1.1676330204129926, 2.0224169160023844, -1.7360672844671408]}, {"abc": [0.65451236, 0.65450998, 0.24999856], "label": "Y", "properties": {}, "species": [{"element": "Y", "occu": 1.0}], "xyz": [-4.424056597299183, -3.478474765275002e-05, -1.736024141450861]}, {"abc": [0.69312511, 0.62628546, 0.57888436], "label": "F", "properties": {}, "species": [{"element": "F", "occu": 1.0}], "xyz": [-4.459144144225621, -0.3912850600464033, -4.019912180610406]}, {"abc": [0.37372706, 0.06684455, 0.57888886], "label": "F", "properties": {}, "species": [{"element": "F", "occu": 1.0}], "xyz": [-1.4889580466691013, -1.7964251231411352, -4.019974718242937]}, {"abc": [0.93315005, 0.30687617, 0.57888558], "label": "F", "properties": {}, "species": [{"element": "F", "occu": 1.0}], "xyz": [-4.19086634227896, -3.666078561997287, -4.019924565159529]}, {"abc": [0.69312622, 0.06684997, 0.07888294], "label": "F", "properties": {}, "species": [{"element": "F", "occu": 1.0}], "xyz": [-2.568487015832658, -3.66608397562958, 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