raw/materials_project/materials_project-part-168.jsonl

{"cif": "# generated using pymatgen\ndata_LaF\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   4.32880826\n_cell_length_b   4.32880826\n_cell_length_c   5.55810700\n_cell_angle_alpha   90.00000000\n_cell_angle_beta   90.00000000\n_cell_angle_gamma   120.00000402\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   LaF\n_chemical_formula_sum   'La2 F2'\n_cell_volume   90.19744118\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  La  La0  1  0.66666700  0.33333300  0.75000000  1.0\n  La  La1  1  0.33333300  0.66666700  0.25000000  1.0\n  F  F2  1  0.66666700  0.33333300  0.25000000  1.0\n  F  F3  1  0.33333300  0.66666700  0.75000000  1.0\n", "composition": {"F": 2.0, "La": 2.0}, "description": "", "elements": ["F", "La"], "formula": "LaF", "identifiers": {"materials_project_id": "mp-1184996"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 5.81403523546121, "energy_above_hull": 0.344283267222222, "formation_energy_per_atom": -2.6489617000000005, "is_stable": false, "ordering": "NM", "theoretical": true, "total_magnetization": 9.86e-05, "volume": 90.19744117928096}, "record_id": "mp-1184996", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 4.328808263180526, "alpha": 90.0, "b": 4.328808263180526, "beta": 90.0, "c": 5.558107, "gamma": 120.00000402232723, "matrix": [[2.164404, -3.748858, 0.0], [2.164404, 3.748858, 0.0], [0.0, 0.0, 5.558107]], "pbc": [true, true, true], "volume": 90.19744117928096}, "properties": {}, "sites": [{"abc": [0.666667, 0.333333, 0.75], "label": "La", "properties": {"magmom": 0.0}, "species": [{"element": "La", "occu": 1.0}], "xyz": [2.164404, -1.2496218325719999, 4.16858025]}, {"abc": [0.333333, 0.666667, 0.25], "label": "La", "properties": {"magmom": 0.0}, "species": [{"element": "La", "occu": 1.0}], "xyz": [2.164404, 1.2496218325719999, 1.38952675]}, {"abc": [0.666667, 0.333333, 0.25], "label": "F", "properties": {"magmom": 0.0}, "species": [{"element": "F", "occu": 1.0}], "xyz": [2.164404, -1.2496218325719999, 1.38952675]}, {"abc": [0.333333, 0.666667, 0.75], "label": "F", "properties": {"magmom": 0.0}, "species": [{"element": "F", "occu": 1.0}], "xyz": [2.164404, 1.2496218325719999, 4.16858025]}], "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_LaF2\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   4.18856116\n_cell_length_b   4.18856116\n_cell_length_c   4.18856116\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   LaF2\n_chemical_formula_sum   'La1 F2'\n_cell_volume   51.96124952\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  La  La0  1  0.00000000  0.00000000  0.00000000  1.0\n  F  F1  1  0.25000000  0.25000000  0.25000000  1.0\n  F  F2  1  0.75000000  0.75000000  0.75000000  1.0\n", "composition": {"F": 2.0, "La": 1.0}, "description": "", "elements": ["F", "La"], "formula": "LaF2", "identifiers": {"materials_project_id": "mp-1207087"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 5.653311728549518, "energy_above_hull": 0.21884863462962922, "formation_energy_per_atom": -3.772144655, "is_stable": false, "ordering": "FM", "theoretical": true, "total_magnetization": 0.9983481, "volume": 51.96124952027955}, "record_id": "mp-1207087", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 4.188561160494138, "alpha": 59.99999999999999, "b": 4.188561160494138, "beta": 59.99999999999999, "c": 4.188561160494138, "gamma": 59.99999999999999, "matrix": [[0.0, 2.96176, 2.96176], [2.96176, 0.0, 2.96176], [2.96176, 2.96176, 0.0]], "pbc": [true, true, true], "volume": 51.96124952027955}, "properties": {}, "sites": [{"abc": [0.0, 0.0, 0.0], "label": "La", "properties": {"magmom": 0.406}, "species": [{"element": "La", "occu": 1.0}], "xyz": [0.0, 0.0, 0.0]}, {"abc": [0.25, 0.25, 0.25], "label": "F", "properties": {"magmom": 0.04}, "species": [{"element": "F", "occu": 1.0}], "xyz": [1.48088, 1.48088, 1.48088]}, {"abc": [0.75, 0.75, 0.75], "label": "F", "properties": {"magmom": 0.04}, "species": [{"element": "F", "occu": 1.0}], "xyz": [4.44264, 4.44264, 4.44264]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Cubic", "hall": "-F 4 2 3", "number": 225, "point_group": "m-3m", "symbol": "Fm-3m", "symprec": 0.1, "version": "2.7.0"}}}
{"cif": "# generated using pymatgen\ndata_LaF3\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   4.31934518\n_cell_length_b   4.31934518\n_cell_length_c   4.31934518\n_cell_angle_alpha   126.58983914\n_cell_angle_beta   126.58983914\n_cell_angle_gamma   78.92084259\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   LaF3\n_chemical_formula_sum   'La1 F3'\n_cell_volume   50.26082239\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  La  La0  1  0.00000000  0.00000000  0.00000000  1.0\n  F  F1  1  0.75000000  0.25000000  0.50000000  1.0\n  F  F2  1  0.50000000  0.50000000  0.00000000  1.0\n  F  F3  1  0.25000000  0.75000000  0.50000000  1.0\n", "composition": {"F": 3.0, "La": 1.0}, "description": "", "elements": ["F", "La"], "formula": "LaF3", "identifiers": {"materials_project_id": "mp-323"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 4.816, "density": 6.472252474265305, "energy_above_hull": 0.1720472433333331, "formation_energy_per_atom": -4.3178202075000005, "is_stable": false, "ordering": "NM", "theoretical": true, "total_magnetization": 0.0008586, "volume": 50.260822394865784}, "record_id": "mp-323", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 4.319345175205612, "alpha": 126.58983914088765, "b": 4.319345175205612, "beta": 126.58983914088765, "c": 4.319345175205612, "gamma": 78.92084259082849, "matrix": [[-1.941106, 1.941106, 3.33481], [1.941106, -1.941106, 3.33481], [1.941106, 1.941106, -3.33481]], "pbc": [true, true, true], "volume": 50.260822394865784}, "properties": {}, "sites": [{"abc": [0.0, 0.0, 0.0], "label": "La", "properties": {"magmom": -0.0}, "species": [{"element": "La", "occu": 1.0}], "xyz": [0.0, 0.0, 0.0]}, {"abc": [0.75, 0.25, 0.5], "label": "F", "properties": {"magmom": 0.0}, "species": [{"element": "F", "occu": 1.0}], "xyz": [-1.1102230246251565e-16, 1.941106, 1.667405]}, {"abc": [0.5, 0.5, 0.0], "label": "F", "properties": {"magmom": 0.0}, "species": [{"element": "F", "occu": 1.0}], "xyz": [0.0, 0.0, 3.33481]}, {"abc": [0.25, 0.75, 0.5], "label": "F", "properties": {"magmom": 0.0}, "species": [{"element": "F", "occu": 1.0}], "xyz": [1.941106, -1.1102230246251565e-16, 1.667405]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Tetragonal", "hall": "-I 4 2", "number": 139, "point_group": "4/mmm", "symbol": "I4/mmm", "symprec": 0.1, "version": "2.7.0"}}}
{"cif": "# generated using pymatgen\ndata_LaF3\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   7.16461976\n_cell_length_b   7.16464713\n_cell_length_c   7.33133775\n_cell_angle_alpha   89.99984700\n_cell_angle_beta   90.00063915\n_cell_angle_gamma   119.99976477\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   LaF3\n_chemical_formula_sum   'La6 F18'\n_cell_volume   325.91386832\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  La  La0  1  0.32658497  -0.00000198  0.75214768  1.0\n  La  La1  1  0.32658862  0.32659389  0.25210495  1.0\n  La  La2  1  -0.00000967  0.67340304  0.25212346  1.0\n  La  La3  1  -0.00000522  0.32658891  0.75216109  1.0\n  La  La4  1  0.67343032  0.67343169  0.75220649  1.0\n  La  La5  1  0.67342915  -0.00000249  0.25216914  1.0\n  F  F6  1  0.66666084  0.33333365  0.20565591  1.0\n  F  F7  1  0.33332832  0.66666680  0.70564397  1.0\n  F  F8  1  0.66666495  0.33333187  0.70564268  1.0\n  F  F9  1  0.33332454  0.66665771  0.20565594  1.0\n  F  F10  1  -0.00000378  -0.00000360  0.82406116  1.0\n  F  F11  1  0.00000077  -0.00000032  0.32409196  1.0\n  F  F12  1  0.27991389  0.99999095  0.08338132  1.0\n  F  F13  1  0.27991597  0.27991807  0.58337547  1.0\n  F  F14  1  -0.00000361  0.72008641  0.58337320  1.0\n  F  F15  1  -0.00000069  0.27991143  0.08338195  1.0\n  F  F16  1  0.72009331  0.72009252  0.08337162  1.0\n  F  F17  1  0.72008829  -0.00000211  0.58336963  1.0\n  F  F18  1  0.37567324  0.00000056  0.42081858  1.0\n  F  F19  1  0.37568741  0.37568296  0.92080912  1.0\n  F  F20  1  0.00000422  0.62431724  0.92080907  1.0\n  F  F21  1  0.00000606  0.37568651  0.42082326  1.0\n  F  F22  1  0.62431892  0.62431366  0.42081904  1.0\n  F  F23  1  0.62431018  0.00000263  0.92080631  1.0\n", "composition": {"F": 18.0, "La": 6.0}, "description": "", "elements": ["F", "La"], "formula": "LaF3", "identifiers": {"materials_project_id": "mp-334"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 6.0222, "density": 5.988712302074656, "energy_above_hull": 0.0009009479166666168, "formation_energy_per_atom": -4.488966502916667, "is_stable": false, "ordering": "NM", "theoretical": false, "total_magnetization": 0.0, "volume": 325.9138683196579}, "record_id": "mp-334", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 7.164619761961592, "alpha": 89.9998469966299, "b": 7.164647131359565, "beta": 90.00063915456599, "c": 7.331337750122157, "gamma": 119.99976477422771, "matrix": [[3.58231541, -6.20473953, -4.028e-05], [3.58234351, 6.20475491, 9.52e-06], [-3.073e-05, 2.91e-05, 7.33133775]], "pbc": [true, true, true], "volume": 325.91386831965787}, "properties": {}, "sites": [{"abc": [0.32658497, -1.98e-06, 0.75214768], "label": "La", "properties": {"magmom": 0.0}, "species": [{"element": "La", "occu": 1.0}], "xyz": [1.1699001641670312, -2.026365071180098, 5.5142355250974795]}, {"abc": [0.32658862, 0.32659389, 0.25210495], "label": "La", "properties": {"magmom": 0.0}, "species": [{"element": "La", "occu": 1.0}], "xyz": [2.3399072012186743, 4.505824539643595e-05, 1.8482564910810817]}, {"abc": [-9.67e-06, 0.67340304, 0.25212346], "label": "La", "properties": {"magmom": 0.0}, "species": [{"element": "La", "occu": 1.0}], "xyz": [2.4123186212143293, 4.178368155472868, 1.8484086511450637]}, {"abc": [-5.22e-06, 0.32658891, 0.75216109], "label": "La", "properties": {"magmom": -0.0}, "species": [{"element": "La", "occu": 1.0}], "xyz": [1.1699118485797382, 2.026458419502114, 5.5143501025348325]}, {"abc": [0.67343032, 0.67343169, 0.75220649], "label": "La", "properties": {"magmom": 0.0}, "species": [{"element": "La", "occu": 1.0}], "xyz": [4.8248803416916255, 4.0747081406961556e-05, 5.514659121228397]}, {"abc": [0.67342915, -2.49e-06, 0.25216914], "label": "La", "properties": {"magmom": 0.0}, "species": [{"element": "La", "occu": 1.0}], "xyz": [2.41241895239519, -4.1784605793770515, 1.8487100097171685]}, {"abc": [0.66666084, 0.33333365, 0.20565591], "label": "F", "properties": {"magmom": -0.0}, "species": [{"element": "F", "occu": 1.0}], "xyz": [3.582298718311541, -2.0681972809583034, 1.5077092567313153]}, {"abc": [0.33332832, 0.6666668, 0.70564397], "label": "F", "properties": {"magmom": -0.0}, "species": [{"element": "F", "occu": 1.0}], "xyz": [3.582294977198681, 2.068309231301025, 5.173307195524075]}, {"abc": [0.66666495, 0.33333187, 0.70564268], "label": "F", "properties": {"magmom": -0.0}, "species": [{"element": "F", "occu": 1.0}], "xyz": [3.5822917004629873, -2.068219277286504, 5.1732811379503865]}, {"abc": [0.33332454, 0.66665771, 0.20565594], "label": "F", "properties": {"magmom": -0.0}, "species": [{"element": "F", "occu": 1.0}], "xyz": [3.5822642371760867, 2.0682617343426437, 1.507726076702663]}, {"abc": [-3.78e-06, -3.6e-06, 0.82406116], "label": "F", "properties": {"magmom": -0.0}, "species": [{"element": "F", "occu": 1.0}], "xyz": [-5.17609883326e-05, 2.50969775034e-05, 6.041470690734776]}, {"abc": [7.7e-07, -3.2e-07, 0.32409196], "label": "F", "properties": {"magmom": 0.0}, "species": [{"element": "F", "occu": 1.0}], "xyz": [-8.347312988300001e-06, 2.6679050266999987e-06, 2.376027620785428]}, {"abc": [0.27991389, 0.99999095, 0.08338132], "label": "F", "properties": {"magmom": -0.0}, "species": [{"element": "F", "occu": 1.0}], "xyz": [4.5850483691033155, 4.467908405085405, 0.6112948639431848]}, {"abc": [0.27991597, 0.27991807, 0.58337547], "label": "F", "properties": {"magmom": -0.0}, "species": [{"element": "F", "occu": 1.0}], "xyz": [2.0054920471041306, 3.431131910656015e-05, 4.276913995439748]}, {"abc": [-3.61e-06, 0.72008641, 0.5833732], "label": "F", "properties": {"magmom": -0.0}, "species": [{"element": "F", "occu": 1.0}], "xyz": [2.579566018285633, 4.467999063341597, 4.276912818866335]}, {"abc": [-6.9e-07, 0.27991143, 0.08338195], "label": "F", "properties": {"magmom": -0.0}, "species": [{"element": "F", "occu": 1.0}], "xyz": [1.002733860510363, 1.736788527342642, 0.6113039024882193]}, {"abc": [0.72009331, 0.72009252, 0.08337162], "label": "F", "properties": {"magmom": -0.0}, "species": [{"element": "F", "occu": 1.0}], "xyz": [5.15921756466257, 8.599392871093568e-06, 0.6112033549069186]}, {"abc": [0.72008829, -2.11e-06, 0.58336963], "label": "F", "properties": {"magmom": -0.0}, "species": [{"element": "F", "occu": 1.0}], "xyz": [2.5795578921340128, -4.4679563940297315, 4.276850785446125]}, {"abc": [0.37567324, 5.6e-07, 0.42081858], "label": "F", "properties": {"magmom": -0.0}, "species": [{"element": "F", "occu": 1.0}], "xyz": [1.3457691111340309, -2.33093888210775, 3.085148009342619]}, {"abc": [0.37568741, 0.37568296, 0.92080912], "label": "F", "properties": {"magmom": 0.0}, "species": [{"element": "F", "occu": 1.0}], "xyz": [2.6916279152953204, 4.962458408330854e-06, 6.750751105813185]}, {"abc": [4.22e-06, 0.62431724, 0.92080907], "label": "F", "properties": {"magmom": -0.0}, "species": [{"element": "F", "occu": 1.0}], "xyz": [2.2365056338034215, 3.873736071830769, 6.750768238763537]}, {"abc": [6.06e-06, 0.37568651, 0.42082326], "label": "F", "properties": {"magmom": 0.0}, "species": [{"element": "F", "occu": 1.0}], "xyz": [1.3458469078256547, 2.331017362778578, 3.0852010284075435]}, {"abc": [0.62431892, 0.62431366, 0.42081904], "label": "F", "properties": {"magmom": -0.0}, "species": [{"element": "F", "occu": 1.0}], "xyz": [4.473000344206804, -1.0789151773000478e-05, 3.0851473097707056]}, {"abc": [0.62431018, 2.63e-06, 0.92080631], "label": "F", "properties": {"magmom": -0.0}, "species": [{"element": "F", "occu": 1.0}], "xyz": [2.236457103619399, -3.873638938858382, 6.75071691375219]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Hexagonal", "hall": "P 6c -2", "number": 185, "point_group": "6mm", "symbol": "P6_3cm", "symprec": 0.1, "version": "2.7.0"}}}
{"cif": "# generated using pymatgen\ndata_LaF3\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   7.16720035\n_cell_length_b   7.16720039\n_cell_length_c   7.33175557\n_cell_angle_alpha   90.00000000\n_cell_angle_beta   90.00000000\n_cell_angle_gamma   119.99999517\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   LaF3\n_chemical_formula_sum   'La6 F18'\n_cell_volume   326.16527508\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  La  La0  1  0.34180189  0.34180189  0.75000000  1.0\n  La  La1  1  0.00000000  0.65819811  0.75000000  1.0\n  La  La2  1  0.65819811  0.00000000  0.75000000  1.0\n  La  La3  1  0.65819811  0.65819811  0.25000000  1.0\n  La  La4  1  -0.00000000  0.34180189  0.25000000  1.0\n  La  La5  1  0.34180189  -0.00000000  0.25000000  1.0\n  F  F6  1  -0.00000000  -0.00000000  0.75000000  1.0\n  F  F7  1  -0.00000000  -0.00000000  0.25000000  1.0\n  F  F8  1  0.33333300  0.66666700  0.81773157  1.0\n  F  F9  1  0.66666700  0.33333300  0.68226843  1.0\n  F  F10  1  0.66666700  0.33333300  0.18226843  1.0\n  F  F11  1  0.33333300  0.66666700  0.31773157  1.0\n  F  F12  1  0.31185487  0.94404266  0.58139909  1.0\n  F  F13  1  0.05595734  0.36781221  0.58139909  1.0\n  F  F14  1  0.63218779  0.68814513  0.58139909  1.0\n  F  F15  1  0.36781221  0.05595734  0.91860091  1.0\n  F  F16  1  0.68814513  0.63218779  0.91860091  1.0\n  F  F17  1  0.94404266  0.31185487  0.91860091  1.0\n  F  F18  1  0.68814513  0.05595734  0.41860091  1.0\n  F  F19  1  0.94404266  0.63218779  0.41860091  1.0\n  F  F20  1  0.36781221  0.31185487  0.41860091  1.0\n  F  F21  1  0.63218779  0.94404266  0.08139909  1.0\n  F  F22  1  0.31185487  0.36781221  0.08139909  1.0\n  F  F23  1  0.05595734  0.68814513  0.08139909  1.0\n", "composition": {"F": 18.0, "La": 6.0}, "description": "", "elements": ["F", "La"], "formula": "LaF3", "identifiers": {"materials_project_id": "mp-905"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 6.0244, "density": 5.9840962289428, "energy_above_hull": 0.0, "formation_energy_per_atom": -4.489867450833334, "is_stable": true, "ordering": "Unknown", "theoretical": false, "total_magnetization": 0.0002573, "volume": 326.1652750807279}, "record_id": "mp-905", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 7.16720035, "alpha": 90.0, "b": 7.167200385788867, "beta": 90.0, "c": 7.33175557, "gamma": 119.99999517323161, "matrix": [[7.16720035, 0.0, -0.0], [-3.58359967, 6.20697791, 0.0], [-0.0, -0.0, 7.33175557]], "pbc": [true, true, true], "volume": 326.1652750807279}, "properties": {}, "sites": [{"abc": [0.34180189, 0.34180189, 0.75], "label": "La", "properties": {}, "species": [{"element": "La", "occu": 1.0}], "xyz": [1.2248814854292853, 2.12155678082625, 5.498816677500001]}, {"abc": [0.0, 0.65819811, 0.75], "label": "La", "properties": {}, "species": [{"element": "La", "occu": 1.0}], "xyz": [-2.3587185297906235, 4.08542112917375, 5.498816677500001]}, {"abc": [0.65819811, 0.0, 0.75], "label": "La", "properties": {}, "species": [{"element": "La", "occu": 1.0}], "xyz": [4.717437724361338, 0.0, 5.498816677500001]}, {"abc": [0.65819811, 0.65819811, 0.25], "label": "La", "properties": {}, "species": [{"element": "La", "occu": 1.0}], "xyz": [2.358719194570715, 4.08542112917375, 1.8329388925]}, {"abc": [-0.0, 0.34180189, 0.25], "label": "La", "properties": {}, "species": [{"element": "La", "occu": 1.0}], "xyz": [-1.2248811402093762, 2.12155678082625, 1.8329388925]}, {"abc": [0.34180189, -0.0, 0.25], "label": "La", "properties": {}, "species": [{"element": "La", "occu": 1.0}], "xyz": [2.4497626256386615, 0.0, 1.8329388925]}, {"abc": [-0.0, -0.0, 0.75], "label": "F", "properties": {}, "species": [{"element": "F", "occu": 1.0}], "xyz": [0.0, 0.0, 5.498816677500001]}, {"abc": [-0.0, -0.0, 0.25], "label": "F", "properties": {}, "species": [{"element": "F", "occu": 1.0}], "xyz": [0.0, 0.0, 1.8329388925]}, {"abc": [0.333333, 0.666667, 0.81773157], "label": "F", "properties": {}, "species": [{"element": "F", "occu": 1.0}], "xyz": [-3.246933339973168e-06, 4.13798734232597, 5.9954079931123445]}, {"abc": [0.666667, 0.333333, 0.68226843], "label": "F", "properties": {}, "species": [{"element": "F", "occu": 1.0}], "xyz": [3.5836039269333404, 2.06899056767403, 5.002225361887656]}, {"abc": [0.666667, 0.333333, 0.18226843], "label": "F", "properties": {}, "species": [{"element": "F", "occu": 1.0}], "xyz": [3.5836039269333404, 2.06899056767403, 1.3363475768876552]}, {"abc": [0.333333, 0.666667, 0.31773157], "label": "F", "properties": {}, "species": [{"element": "F", "occu": 1.0}], "xyz": [-3.246933339973168e-06, 4.13798734232597, 2.3295302081123452]}, {"abc": [0.31185487, 0.94404266, 0.58139909], "label": "F", "properties": {}, "species": [{"element": "F", "occu": 1.0}], "xyz": [-1.147944631428718, 5.859651936717641, 4.262676016500431]}, {"abc": [0.05595734, 0.36781221, 0.58139909], "label": "F", "properties": {}, "species": [{"element": "F", "occu": 1.0}], "xyz": [-0.9170342475449015, 2.283002262498281, 4.262676016500431]}, {"abc": [0.63218779, 0.68814513, 0.58139909], "label": "F", "properties": {}, "species": [{"element": "F", "occu": 1.0}], "xyz": [2.0649798889736193, 4.271301620784079, 4.262676016500431]}, {"abc": [0.36781221, 0.05595734, 0.91860091], "label": "F", "properties": {}, "species": [{"element": "F", "occu": 1.0}], "xyz": [2.435655095088195, 0.3473259732823594, 6.734957338499569]}, {"abc": [0.68814513, 0.63218779, 0.91860091], "label": "F", "properties": {}, "species": [{"element": "F", "occu": 1.0}], "xyz": [2.6665660609647657, 3.923975647501719, 6.734957338499569]}, {"abc": [0.94404266, 0.31185487, 0.91860091], "label": "F", "properties": {}, "species": [{"element": "F", "occu": 1.0}], "xyz": [5.648579873947038, 1.9356762892159218, 6.734957338499569]}, {"abc": [0.68814513, 0.05595734, 0.41860091], "label": "F", "properties": {}, "species": [{"element": "F", "occu": 1.0}], "xyz": [4.731545311428717, 0.3473259732823594, 3.0690795534995687]}, {"abc": [0.94404266, 0.63218779, 0.41860091], "label": "F", "properties": {}, "species": [{"element": "F", "occu": 1.0}], "xyz": [4.500634927544901, 3.923975647501719, 3.0690795534995687]}, {"abc": [0.36781221, 0.31185487, 0.41860091], "label": "F", "properties": {}, "species": [{"element": "F", "occu": 1.0}], "xyz": [1.5186207910263803, 1.9356762892159218, 3.0690795534995687]}, {"abc": [0.63218779, 0.94404266, 0.08139909], "label": "F", "properties": {}, "species": [{"element": "F", "occu": 1.0}], "xyz": [1.1479455849118039, 5.859651936717641, 0.5967982315004313]}, {"abc": [0.31185487, 0.36781221, 0.08139909], "label": "F", "properties": {}, "species": [{"element": "F", "occu": 1.0}], "xyz": [0.9170346190352339, 2.283002262498281, 0.5967982315004313]}, {"abc": [0.05595734, 0.68814513, 0.08139909], "label": "F", "properties": {}, "species": [{"element": "F", "occu": 1.0}], "xyz": [-2.064979193947038, 4.271301620784079, 0.5967982315004313]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Trigonal", "hall": "-P 3 2\"c", "number": 165, "point_group": "-3m", "symbol": "P-3c1", "symprec": 0.1, "version": "2.7.0"}}}
{"cif": "# generated using pymatgen\ndata_LaF3\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   4.14985611\n_cell_length_b   4.14985587\n_cell_length_c   7.32649511\n_cell_angle_alpha   90.00000000\n_cell_angle_beta   90.00000000\n_cell_angle_gamma   120.00000993\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   LaF3\n_chemical_formula_sum   'La2 F6'\n_cell_volume   109.26797752\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  La  La0  1  0.66666700  0.33333300  0.75000000  1.0\n  La  La1  1  0.33333300  0.66666700  0.25000000  1.0\n  F  F2  1  0.33333300  0.66666700  0.92002846  1.0\n  F  F3  1  0.66666700  0.33333300  0.42002846  1.0\n  F  F4  1  -0.00000000  -0.00000000  0.25000000  1.0\n  F  F5  1  -0.00000000  -0.00000000  0.75000000  1.0\n  F  F6  1  0.33333300  0.66666700  0.57997154  1.0\n  F  F7  1  0.66666700  0.33333300  0.07997154  1.0\n", "composition": {"F": 6.0, "La": 2.0}, "description": "", "elements": ["F", "La"], "formula": "LaF3", "identifiers": {"materials_project_id": "mp-8354"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 5.742299999999999, "density": 5.954182359521533, "energy_above_hull": 0.018805870833334737, "formation_energy_per_atom": -4.471061579999999, "is_stable": false, "ordering": "Unknown", "theoretical": false, "total_magnetization": 0.0, "volume": 109.26797751955979}, "record_id": "mp-8354", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 4.14985611, "alpha": 90.0, "b": 4.149855874659232, "beta": 90.0, "c": 7.32649511, "gamma": 120.00000992698165, "matrix": [[4.14985611, -0.0, -0.0], [-2.07492856, 3.59388025, 0.0], [0.0, -0.0, 7.32649511]], "pbc": [true, true, true], "volume": 109.26797751955979}, "properties": {}, "sites": [{"abc": [0.666667, 0.333333, 0.75], "label": "La", "properties": {}, "species": [{"element": "La", "occu": 1.0}], "xyz": [2.07492996159489, 1.1979588853732501, 5.4948713325]}, {"abc": [0.333333, 0.666667, 0.25], "label": "La", "properties": {}, "species": [{"element": "La", "occu": 1.0}], "xyz": [-2.4115948900060857e-06, 2.39592136462675, 1.8316237775]}, {"abc": [0.333333, 0.666667, 0.92002846], "label": "F", "properties": {}, "species": [{"element": "F", "occu": 1.0}], "xyz": [-2.4115948900060857e-06, 2.39592136462675, 6.740584013250831]}, {"abc": [0.666667, 0.333333, 0.42002846], "label": "F", "properties": {}, "species": [{"element": "F", "occu": 1.0}], "xyz": [2.07492996159489, 1.1979588853732501, 3.0773364582508305]}, {"abc": [-0.0, -0.0, 0.25], "label": "F", "properties": {}, "species": [{"element": "F", "occu": 1.0}], "xyz": [0.0, 0.0, 1.8316237775]}, {"abc": [-0.0, -0.0, 0.75], "label": "F", "properties": {}, "species": [{"element": "F", "occu": 1.0}], "xyz": [0.0, 0.0, 5.4948713325]}, {"abc": [0.333333, 0.666667, 0.57997154], "label": "F", "properties": {}, "species": [{"element": "F", "occu": 1.0}], "xyz": [-2.4115948900060857e-06, 2.39592136462675, 4.249158651749169]}, {"abc": [0.666667, 0.333333, 0.07997154], "label": "F", "properties": {}, "species": [{"element": "F", "occu": 1.0}], "xyz": [2.07492996159489, 1.1979588853732501, 0.5859110967491693]}], "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_LaF3\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   4.14596222\n_cell_length_b   4.14596222\n_cell_length_c   4.14596222\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   LaF3\n_chemical_formula_sum   'La1 F3'\n_cell_volume   50.39193357\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  La  La0  1  0.00000000  0.00000000  0.00000000  1.0\n  F  F1  1  0.50000000  0.50000000  0.50000000  1.0\n  F  F2  1  0.25000000  0.25000000  0.25000000  1.0\n  F  F3  1  0.75000000  0.75000000  0.75000000  1.0\n", "composition": {"F": 3.0, "La": 1.0}, "description": "", "elements": ["F", "La"], "formula": "LaF3", "identifiers": {"materials_project_id": "mp-13181"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 4.8904, "density": 6.455412782022021, "energy_above_hull": 0.18141721833333335, "formation_energy_per_atom": -4.3084502325, "is_stable": false, "ordering": "NM", "theoretical": true, "total_magnetization": 4.2e-06, "volume": 50.39193357390317}, "record_id": "mp-13181", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 4.145962219568336, "alpha": 60.00000000000001, "b": 4.145962219568336, "beta": 60.00000000000001, "c": 4.145962219568336, "gamma": 60.00000000000001, "matrix": [[0.0, 2.931638, 2.931638], [2.931638, 0.0, 2.931638], [2.931638, 2.931638, 0.0]], "pbc": [true, true, true], "volume": 50.39193357390317}, "properties": {}, "sites": [{"abc": [0.0, 0.0, 0.0], "label": "La", "properties": {"magmom": -0.0}, "species": [{"element": "La", "occu": 1.0}], "xyz": [0.0, 0.0, 0.0]}, {"abc": [0.5, 0.5, 0.5], "label": "F", "properties": {"magmom": 0.0}, "species": [{"element": "F", "occu": 1.0}], "xyz": [2.931638, 2.931638, 2.931638]}, {"abc": [0.25, 0.25, 0.25], "label": "F", "properties": {"magmom": 0.0}, "species": [{"element": "F", "occu": 1.0}], "xyz": [1.465819, 1.465819, 1.465819]}, {"abc": [0.75, 0.75, 0.75], "label": "F", "properties": {"magmom": 0.0}, "species": [{"element": "F", "occu": 1.0}], "xyz": [4.397457, 4.397457, 4.397457]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Cubic", "hall": "-F 4 2 3", "number": 225, "point_group": "m-3m", "symbol": "Fm-3m", "symprec": 0.1, "version": "2.7.0"}}}
{"cif": "# generated using pymatgen\ndata_LaF3\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   7.26073392\n_cell_length_b   7.26073392\n_cell_length_c   7.16531000\n_cell_angle_alpha   90.00000000\n_cell_angle_beta   90.00000000\n_cell_angle_gamma   119.99999926\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   LaF3\n_chemical_formula_sum   'La6 F18'\n_cell_volume   327.13473718\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  La  La0  1  0.67136100  0.67136100  0.25000000  1.0\n  La  La1  1  0.00000000  0.67136100  0.75000000  1.0\n  La  La2  1  0.67136100  0.00000000  0.75000000  1.0\n  La  La3  1  0.32863900  0.00000000  0.25000000  1.0\n  La  La4  1  0.00000000  0.32863900  0.25000000  1.0\n  La  La5  1  0.32863900  0.32863900  0.75000000  1.0\n  F  F6  1  0.00000000  0.00000000  0.50000000  1.0\n  F  F7  1  0.00000000  0.00000000  0.00000000  1.0\n  F  F8  1  0.33333300  0.66666700  0.25000000  1.0\n  F  F9  1  0.66666700  0.33333300  0.75000000  1.0\n  F  F10  1  0.66666700  0.33333300  0.25000000  1.0\n  F  F11  1  0.33333300  0.66666700  0.75000000  1.0\n  F  F12  1  0.34373600  0.00000000  0.91715800  1.0\n  F  F13  1  0.34373600  0.34373600  0.41715800  1.0\n  F  F14  1  0.00000000  0.65626400  0.41715800  1.0\n  F  F15  1  0.00000000  0.34373600  0.91715800  1.0\n  F  F16  1  0.65626400  0.65626400  0.91715800  1.0\n  F  F17  1  0.34373600  0.00000000  0.58284200  1.0\n  F  F18  1  0.65626400  0.65626400  0.58284200  1.0\n  F  F19  1  0.65626400  0.00000000  0.41715800  1.0\n  F  F20  1  0.00000000  0.34373600  0.58284200  1.0\n  F  F21  1  0.00000000  0.65626400  0.08284200  1.0\n  F  F22  1  0.65626400  0.00000000  0.08284200  1.0\n  F  F23  1  0.34373600  0.34373600  0.08284200  1.0\n", "composition": {"F": 18.0, "La": 6.0}, "description": "", "elements": ["F", "La"], "formula": "LaF3", "identifiers": {"materials_project_id": "mp-17171"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 4.9199, "density": 5.966362390779617, "energy_above_hull": 0.14430337041666608, "formation_energy_per_atom": -4.3455640804166675, "is_stable": false, "ordering": "NM", "theoretical": true, "total_magnetization": 4.08e-05, "volume": 327.13473717905276}, "record_id": "mp-17171", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 7.260733918488475, "alpha": 90.0, "b": 7.260733918488475, "beta": 90.0, "c": 7.16531, "gamma": 119.99999925727082, "matrix": [[3.630367, -6.28798, 0.0], [3.630367, 6.28798, 0.0], [0.0, 0.0, 7.16531]], "pbc": [true, true, true], "volume": 327.13473717905276}, "properties": {}, "sites": [{"abc": [0.671361, 0.671361, 0.25], "label": "La", "properties": {"magmom": 0.0}, "species": [{"element": "La", "occu": 1.0}], "xyz": [4.874573638974, 0.0, 1.7913275]}, {"abc": [0.0, 0.671361, 0.75], "label": "La", "properties": {"magmom": 0.0}, "species": [{"element": "La", "occu": 1.0}], "xyz": [2.437286819487, 4.22150454078, 5.3739825]}, {"abc": [0.671361, 0.0, 0.75], "label": "La", "properties": {"magmom": 0.0}, "species": [{"element": "La", "occu": 1.0}], "xyz": [2.437286819487, -4.22150454078, 5.3739825]}, {"abc": [0.328639, 0.0, 0.25], "label": "La", "properties": {"magmom": 0.0}, "species": [{"element": "La", "occu": 1.0}], "xyz": [1.193080180513, -2.0664754592200003, 1.7913275]}, {"abc": [0.0, 0.328639, 0.25], "label": "La", "properties": {"magmom": 0.0}, "species": [{"element": "La", "occu": 1.0}], "xyz": [1.193080180513, 2.0664754592200003, 1.7913275]}, {"abc": [0.328639, 0.328639, 0.75], "label": "La", "properties": {"magmom": 0.0}, "species": [{"element": "La", "occu": 1.0}], "xyz": [2.386160361026, 0.0, 5.3739825]}, {"abc": [0.0, 0.0, 0.5], "label": "F", "properties": {"magmom": 0.0}, "species": [{"element": "F", "occu": 1.0}], "xyz": [0.0, 0.0, 3.582655]}, {"abc": [0.0, 0.0, 0.0], "label": "F", "properties": {"magmom": 0.0}, "species": [{"element": "F", "occu": 1.0}], "xyz": [0.0, 0.0, 0.0]}, {"abc": [0.333333, 0.666667, 0.25], "label": "F", "properties": {"magmom": -0.0}, "species": [{"element": "F", "occu": 1.0}], "xyz": [3.630367, 2.0959975253200005, 1.7913275]}, {"abc": [0.666667, 0.333333, 0.75], "label": "F", "properties": {"magmom": -0.0}, "species": [{"element": "F", "occu": 1.0}], "xyz": [3.630367, -2.0959975253200005, 5.3739825]}, {"abc": [0.666667, 0.333333, 0.25], "label": "F", "properties": {"magmom": -0.0}, "species": [{"element": "F", "occu": 1.0}], "xyz": [3.630367, -2.0959975253200005, 1.7913275]}, {"abc": [0.333333, 0.666667, 0.75], "label": "F", "properties": {"magmom": -0.0}, "species": [{"element": "F", "occu": 1.0}], "xyz": [3.630367, 2.0959975253200005, 5.3739825]}, {"abc": [0.343736, 0.0, 0.917158], "label": "F", "properties": {"magmom": -0.0}, "species": [{"element": "F", "occu": 1.0}], "xyz": [1.247887831112, -2.16140509328, 6.57172138898]}, {"abc": [0.343736, 0.343736, 0.417158], "label": "F", "properties": {"magmom": -0.0}, "species": [{"element": "F", "occu": 1.0}], "xyz": [2.495775662224, 0.0, 2.9890663889799995]}, {"abc": [0.0, 0.656264, 0.417158], "label": "F", "properties": {"magmom": -0.0}, "species": [{"element": "F", "occu": 1.0}], "xyz": [2.382479168888, 4.12657490672, 2.9890663889799995]}, {"abc": [0.0, 0.343736, 0.917158], "label": "F", "properties": {"magmom": -0.0}, "species": [{"element": "F", "occu": 1.0}], "xyz": [1.247887831112, 2.16140509328, 6.57172138898]}, {"abc": [0.656264, 0.656264, 0.917158], "label": "F", "properties": {"magmom": -0.0}, "species": [{"element": "F", "occu": 1.0}], "xyz": [4.764958337776, 0.0, 6.57172138898]}, {"abc": [0.343736, 0.0, 0.582842], "label": "F", "properties": {"magmom": -0.0}, "species": [{"element": "F", "occu": 1.0}], "xyz": [1.247887831112, -2.16140509328, 4.176243611019999]}, {"abc": [0.656264, 0.656264, 0.582842], "label": "F", "properties": {"magmom": -0.0}, "species": [{"element": "F", "occu": 1.0}], "xyz": [4.764958337776, 0.0, 4.176243611019999]}, {"abc": [0.656264, 0.0, 0.417158], "label": "F", "properties": {"magmom": -0.0}, "species": [{"element": "F", "occu": 1.0}], "xyz": [2.382479168888, -4.12657490672, 2.9890663889799995]}, {"abc": [0.0, 0.343736, 0.582842], "label": "F", "properties": {"magmom": -0.0}, "species": [{"element": "F", "occu": 1.0}], "xyz": [1.247887831112, 2.16140509328, 4.176243611019999]}, {"abc": [0.0, 0.656264, 0.082842], "label": "F", "properties": {"magmom": -0.0}, "species": [{"element": "F", "occu": 1.0}], "xyz": [2.382479168888, 4.12657490672, 0.5935886110199999]}, {"abc": [0.656264, 0.0, 0.082842], "label": "F", "properties": {"magmom": -0.0}, "species": [{"element": "F", "occu": 1.0}], "xyz": [2.382479168888, -4.12657490672, 0.5935886110199999]}, {"abc": [0.343736, 0.343736, 0.082842], "label": "F", "properties": {"magmom": -0.0}, "species": [{"element": "F", "occu": 1.0}], "xyz": [2.495775662224, 0.0, 0.5935886110199999]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Hexagonal", "hall": "-P 6c 2", "number": 193, "point_group": "6/mmm", "symbol": "P6_3/mcm", "symprec": 0.1, "version": "2.7.0"}}}
{"cif": "# generated using pymatgen\ndata_LaF3\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   6.81564086\n_cell_length_b   6.81564086\n_cell_length_c   4.53078400\n_cell_angle_alpha   90.00000000\n_cell_angle_beta   90.00000000\n_cell_angle_gamma   101.45844480\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   LaF3\n_chemical_formula_sum   'La4 F12'\n_cell_volume   206.27349425\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  La  La0  1  0.50000000  0.00000000  0.50000000  1.0\n  La  La1  1  0.00000000  0.50000000  0.50000000  1.0\n  La  La2  1  0.00000000  0.00000000  0.00000000  1.0\n  La  La3  1  0.50000000  0.50000000  0.00000000  1.0\n  F  F4  1  0.37505200  0.12494800  0.00000000  1.0\n  F  F5  1  0.25000000  0.75000000  0.10888300  1.0\n  F  F6  1  0.62494800  0.87505200  0.00000000  1.0\n  F  F7  1  0.87505200  0.62494800  0.00000000  1.0\n  F  F8  1  0.25000000  0.25000000  0.50000000  1.0\n  F  F9  1  0.87198900  0.12801100  0.42891600  1.0\n  F  F10  1  0.12494800  0.37505200  0.00000000  1.0\n  F  F11  1  0.75000000  0.75000000  0.50000000  1.0\n  F  F12  1  0.12801100  0.87198900  0.57108400  1.0\n  F  F13  1  0.37198900  0.62801100  0.57108400  1.0\n  F  F14  1  0.75000000  0.25000000  0.89111700  1.0\n  F  F15  1  0.62801100  0.37198900  0.42891600  1.0\n", "composition": {"F": 12.0, "La": 4.0}, "description": "", "elements": ["F", "La"], "formula": "LaF3", "identifiers": {"materials_project_id": "mp-557870"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 4.9708, "density": 6.308144112922333, "energy_above_hull": 0.1747383127083335, "formation_energy_per_atom": -4.315129138125, "is_stable": false, "ordering": "NM", "theoretical": true, "total_magnetization": 1.2e-06, "volume": 206.27349425159483}, "record_id": "mp-557870", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 6.815640859167977, "alpha": 90.0, "b": 6.815640859167977, "beta": 90.0, "c": 4.530784, "gamma": 101.45844479974483, "matrix": [[4.314206, -5.276418, 0.0], [4.314206, 5.276418, 0.0], [0.0, 0.0, 4.530784]], "pbc": [true, true, true], "volume": 206.27349425159483}, "properties": {}, "sites": [{"abc": [0.5, 0.0, 0.5], "label": "La", "properties": {"magmom": 0.0}, "species": [{"element": "La", "occu": 1.0}], "xyz": [2.157103, -2.638209, 2.265392]}, {"abc": [0.0, 0.5, 0.5], "label": "La", "properties": {"magmom": 0.0}, "species": [{"element": "La", "occu": 1.0}], "xyz": [2.157103, 2.638209, 2.265392]}, {"abc": [0.0, 0.0, 0.0], "label": "La", "properties": {"magmom": 0.0}, "species": [{"element": "La", "occu": 1.0}], "xyz": [0.0, 0.0, 0.0]}, {"abc": [0.5, 0.5, 0.0], "label": "La", "properties": {"magmom": 0.0}, "species": [{"element": "La", "occu": 1.0}], "xyz": [4.314206, 0.0, 0.0]}, {"abc": [0.375052, 0.124948, 0.0], "label": "F", "properties": {"magmom": -0.0}, "species": [{"element": "F", "occu": 1.0}], "xyz": [2.157103, -1.319653247472, 0.0]}, {"abc": [0.25, 0.75, 0.108883], "label": "F", "properties": {"magmom": 0.0}, "species": [{"element": "F", "occu": 1.0}], "xyz": [4.314206, 2.638209, 0.4933253542719999]}, {"abc": [0.624948, 0.875052, 0.0], "label": "F", "properties": {"magmom": -0.0}, "species": [{"element": "F", "occu": 1.0}], "xyz": [6.471309000000001, 1.3196532474720009, 0.0]}, {"abc": [0.875052, 0.624948, 0.0], "label": "F", "properties": {"magmom": -0.0}, "species": [{"element": "F", "occu": 1.0}], "xyz": [6.471309000000001, -1.3196532474720009, 0.0]}, {"abc": [0.25, 0.25, 0.5], "label": "F", "properties": {"magmom": 0.0}, "species": [{"element": "F", "occu": 1.0}], "xyz": [2.157103, 0.0, 2.265392]}, {"abc": [0.871989, 0.128011, 0.428916], "label": "F", "properties": {"magmom": -0.0}, "species": [{"element": "F", "occu": 1.0}], "xyz": [4.314206, -3.925538910804, 1.943325750144]}, {"abc": [0.124948, 0.375052, 0.0], "label": "F", "properties": {"magmom": -0.0}, "species": [{"element": "F", "occu": 1.0}], "xyz": [2.157103, 1.319653247472, 0.0]}, {"abc": [0.75, 0.75, 0.5], "label": "F", "properties": {"magmom": 0.0}, "species": [{"element": "F", "occu": 1.0}], "xyz": [6.471309000000001, 0.0, 2.265392]}, {"abc": [0.128011, 0.871989, 0.571084], "label": "F", "properties": {"magmom": -0.0}, "species": [{"element": "F", "occu": 1.0}], "xyz": [4.314206, 3.925538910804, 2.587458249856]}, {"abc": [0.371989, 0.628011, 0.571084], "label": "F", "properties": {"magmom": -0.0}, "species": [{"element": "F", "occu": 1.0}], "xyz": [4.314206, 1.3508790891959999, 2.587458249856]}, {"abc": [0.75, 0.25, 0.891117], "label": "F", "properties": {"magmom": -0.0}, "species": [{"element": "F", "occu": 1.0}], "xyz": [4.314206, -2.638209, 4.037458645728]}, {"abc": [0.628011, 0.371989, 0.428916], "label": "F", "properties": {"magmom": -0.0}, "species": [{"element": "F", "occu": 1.0}], "xyz": [4.314206, -1.3508790891959999, 1.943325750144]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Orthorhombic", "hall": "-C 2a 2", "number": 67, "point_group": "mmm", "symbol": "Cmme", "symprec": 0.1, "version": "2.7.0"}}}
{"cif": "# generated using pymatgen\ndata_LaF3\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   4.19868500\n_cell_length_b   4.66393200\n_cell_length_c   5.33249500\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   LaF3\n_chemical_formula_sum   'La2 F6'\n_cell_volume   104.42295053\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  La  La0  1  0.50000000  0.27553900  0.00000000  1.0\n  La  La1  1  0.00000000  0.72446100  0.50000000  1.0\n  F  F2  1  0.00000000  0.17166900  0.25147000  1.0\n  F  F3  1  0.00000000  0.17166900  0.74853000  1.0\n  F  F4  1  0.50000000  0.82833100  0.24853000  1.0\n  F  F5  1  0.50000000  0.82833100  0.75147000  1.0\n  F  F6  1  0.00000000  0.61213400  0.00000000  1.0\n  F  F7  1  0.50000000  0.38786600  0.50000000  1.0\n", "composition": {"F": 6.0, "La": 2.0}, "description": "", "elements": ["F", "La"], "formula": "LaF3", "identifiers": {"materials_project_id": "mp-1101074"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 5.1213999999999995, "density": 6.230445136080801, "energy_above_hull": 0.11996147583333361, "formation_energy_per_atom": -4.369905975, "is_stable": false, "ordering": "NM", "theoretical": false, "total_magnetization": 8e-05, "volume": 104.42295052722551}, "record_id": "mp-1101074", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 4.198685, "alpha": 90.0, "b": 4.663932, "beta": 90.0, "c": 5.332495, "gamma": 90.0, "matrix": [[4.198685, 0.0, 0.0], [0.0, 4.663932, 0.0], [0.0, 0.0, 5.332495]], "pbc": [true, true, true], "volume": 104.42295052722551}, "properties": {}, "sites": [{"abc": [0.5, 0.275539, 0.0], "label": "La", "properties": {"magmom": 0.0}, "species": [{"element": "La", "occu": 1.0}], "xyz": [2.0993425, 1.2850951593479998, 0.0]}, {"abc": [0.0, 0.724461, 0.5], "label": "La", "properties": {"magmom": 0.0}, "species": [{"element": "La", "occu": 1.0}], "xyz": [0.0, 3.378836840652, 2.6662475]}, {"abc": [0.0, 0.171669, 0.25147], "label": "F", "properties": {"magmom": 0.0}, "species": [{"element": "F", "occu": 1.0}], "xyz": [0.0, 0.8006525425079999, 1.3409625176500002]}, {"abc": [0.0, 0.171669, 0.74853], "label": "F", "properties": {"magmom": 0.0}, "species": [{"element": "F", "occu": 1.0}], "xyz": [0.0, 0.8006525425079999, 3.99153248235]}, {"abc": [0.5, 0.828331, 0.24853], "label": "F", "properties": {"magmom": 0.0}, "species": [{"element": "F", "occu": 1.0}], "xyz": [2.0993425, 3.863279457492, 1.32528498235]}, {"abc": [0.5, 0.828331, 0.75147], "label": "F", "properties": {"magmom": 0.0}, "species": [{"element": "F", "occu": 1.0}], "xyz": [2.0993425, 3.863279457492, 4.007210017649999]}, {"abc": [0.0, 0.612134, 0.0], "label": "F", "properties": {"magmom": -0.0}, "species": [{"element": "F", "occu": 1.0}], "xyz": [0.0, 2.854951350888, 0.0]}, {"abc": [0.5, 0.387866, 0.5], "label": "F", "properties": {"magmom": -0.0}, "species": [{"element": "F", "occu": 1.0}], "xyz": [2.0993425, 1.808980649112, 2.6662475]}], "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"}}}