raw/materials_project/materials_project-part-166.jsonl

{"cif": "# generated using pymatgen\ndata_AlF3\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   8.77423069\n_cell_length_b   6.99452693\n_cell_length_c   5.01761712\n_cell_angle_alpha   135.84411518\n_cell_angle_beta   150.95003080\n_cell_angle_gamma   34.84540193\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   AlF3\n_chemical_formula_sum   'Al2 F6'\n_cell_volume   85.43418366\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  Al  Al0  1  0.49991311  0.75013768  0.00011922  1.0\n  Al  Al1  1  0.49998650  0.24996728  -0.00016565  1.0\n  F  F2  1  0.41281156  -0.00027007  0.82516300  1.0\n  F  F3  1  0.00001468  0.91197287  0.41178250  1.0\n  F  F4  1  0.41180985  0.08818844  0.41163447  1.0\n  F  F5  1  0.58763630  0.50026991  0.17574064  1.0\n  F  F6  1  0.00004140  0.58739818  0.58782109  1.0\n  F  F7  1  0.58778759  0.41233672  0.58790473  1.0\n", "composition": {"Al": 2.0, "F": 6.0}, "description": "", "elements": ["Al", "F"], "formula": "AlF3", "identifiers": {"materials_project_id": "mp-468"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 7.5923, "density": 3.2644233323939535, "energy_above_hull": 0.0, "formation_energy_per_atom": -3.8680460375, "is_stable": true, "ordering": "NM", "theoretical": false, "total_magnetization": 0.0, "volume": 85.43418366311855}, "record_id": "mp-468", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 8.774230685850716, "alpha": 135.8441151816736, "b": 6.994526930904145, "beta": 150.95003079516627, "c": 5.017617117892153, "gamma": 34.845401928338525, "matrix": [[1.49977107, 4.01631768, 7.65552109], [-2.77026822, 4.00518636, 5.02070744], [-1.47913833, -4.00456564, -2.63668075]], "pbc": [true, true, true], "volume": 85.43418366311855}, "properties": {}, "sites": [{"abc": [0.49991311, 0.75013768, 0.00011922], "label": "Al", "properties": {"magmom": 0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [-1.3285036985085048, 5.01177364189923, 7.5930028426938145]}, {"abc": [0.4999865, 0.24996728, -0.00016565], "label": "Al", "properties": {"magmom": -0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [0.05763389553107791, 3.0099335163118868, 5.083106544084085]}, {"abc": [0.41281156, -0.00027007, 0.825163], "label": "F", "properties": {"magmom": 0.0}, "species": [{"element": "F", "occu": 1.0}], "xyz": [-0.6006592204100454, -1.6475187109431841, 0.9832402636052295]}, {"abc": [1.468e-05, 0.91197287, 0.4117825], "label": "F", "properties": {"magmom": 0.0}, "species": [{"element": "F", "occu": 1.0}], "xyz": [-3.135470721997109, 2.0036702085042952, 3.4931223655998798]}, {"abc": [0.41180985, 0.08818844, 0.41163447], "label": "F", "properties": {"magmom": 0.0}, "species": [{"element": "F", "occu": 1.0}], "xyz": [-0.23554945585857245, 0.35875306354921577, 2.5100386654892772]}, {"abc": [0.5876363, 0.50026991, 0.17574064], "label": "F", "properties": {"magmom": 0.0}, "species": [{"element": "F", "occu": 1.0}], "xyz": [-0.7645066274361505, 3.6600433524546014, 6.546998984564016]}, {"abc": [4.14e-05, 0.58739818, 0.58782109], "label": "F", "properties": {"magmom": 0.0}, "species": [{"element": "F", "occu": 1.0}], "xyz": [-2.4966571254189214, -0.0011626855045712148, 1.3995747986945675]}, {"abc": [0.58778759, 0.41233672, 0.58790473], "label": "F", "properties": {"magmom": -0.0}, "species": [{"element": "F", "occu": 1.0}], "xyz": [-1.130328909099318, 1.657924015121253, 5.019925245149523]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Trigonal", "hall": "-R 3 2\"c", "number": 167, "point_group": "-3m", "symbol": "R-3c", "symprec": 0.1, "version": "2.7.0"}}}
{"cif": "# generated using pymatgen\ndata_AlF3\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   10.32658400\n_cell_length_b   10.32658400\n_cell_length_c   7.27578700\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   AlF3\n_chemical_formula_sum   'Al16 F48'\n_cell_volume   775.87782684\n_cell_formula_units_Z   16\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  Al  Al0  1  0.50000000  0.33644400  0.67159700  1.0\n  Al  Al1  1  0.50000000  0.66355600  0.67159700  1.0\n  Al  Al2  1  0.16355600  0.00000000  0.67159700  1.0\n  Al  Al3  1  0.83644400  0.00000000  0.67159700  1.0\n  Al  Al4  1  0.33644400  0.50000000  0.32840300  1.0\n  Al  Al5  1  0.00000000  0.16355600  0.32840300  1.0\n  Al  Al6  1  0.00000000  0.83644400  0.32840300  1.0\n  Al  Al7  1  0.66355600  0.50000000  0.32840300  1.0\n  Al  Al8  1  0.50000000  0.00000000  0.58773400  1.0\n  Al  Al9  1  0.00000000  0.50000000  0.41226600  1.0\n  Al  Al10  1  0.50000000  0.00000000  0.09069900  1.0\n  Al  Al11  1  0.00000000  0.50000000  0.90930100  1.0\n  Al  Al12  1  0.25000000  0.75000000  0.00000000  1.0\n  Al  Al13  1  0.25000000  0.25000000  0.00000000  1.0\n  Al  Al14  1  0.75000000  0.75000000  0.00000000  1.0\n  Al  Al15  1  0.75000000  0.25000000  0.00000000  1.0\n  F  F16  1  0.50000000  0.50000000  0.75506300  1.0\n  F  F17  1  0.00000000  0.00000000  0.75506300  1.0\n  F  F18  1  0.00000000  0.00000000  0.24493700  1.0\n  F  F19  1  0.50000000  0.50000000  0.24493700  1.0\n  F  F20  1  0.12343200  0.87656800  0.50000000  1.0\n  F  F21  1  0.37656800  0.37656800  0.50000000  1.0\n  F  F22  1  0.62343200  0.62343200  0.50000000  1.0\n  F  F23  1  0.87656800  0.12343200  0.50000000  1.0\n  F  F24  1  0.37656800  0.62343200  0.50000000  1.0\n  F  F25  1  0.12343200  0.12343200  0.50000000  1.0\n  F  F26  1  0.87656800  0.87656800  0.50000000  1.0\n  F  F27  1  0.62343200  0.37656800  0.50000000  1.0\n  F  F28  1  0.50000000  0.17359400  0.58919500  1.0\n  F  F29  1  0.50000000  0.82640600  0.58919500  1.0\n  F  F30  1  0.32640600  0.00000000  0.58919500  1.0\n  F  F31  1  0.17359400  0.50000000  0.41080500  1.0\n  F  F32  1  0.67359400  0.00000000  0.58919500  1.0\n  F  F33  1  0.87125100  0.62874900  0.90925400  1.0\n  F  F34  1  0.12874900  0.37125100  0.90925400  1.0\n  F  F35  1  0.12874900  0.62874900  0.90925400  1.0\n  F  F36  1  0.62874900  0.87125100  0.09074600  1.0\n  F  F37  1  0.37125100  0.12874900  0.09074600  1.0\n  F  F38  1  0.37125100  0.87125100  0.09074600  1.0\n  F  F39  1  0.62874900  0.12874900  0.09074600  1.0\n  F  F40  1  0.69806300  0.37221100  0.16298700  1.0\n  F  F41  1  0.87221100  0.80193700  0.16298700  1.0\n  F  F42  1  0.12778900  0.19806300  0.16298700  1.0\n  F  F43  1  0.30193700  0.62778900  0.16298700  1.0\n  F  F44  1  0.80193700  0.87221100  0.83701300  1.0\n  F  F45  1  0.19806300  0.12778900  0.83701300  1.0\n  F  F46  1  0.37221100  0.69806300  0.83701300  1.0\n  F  F47  1  0.62778900  0.30193700  0.83701300  1.0\n  F  F48  1  0.80193700  0.12778900  0.83701300  1.0\n  F  F49  1  0.62778900  0.69806300  0.83701300  1.0\n  F  F50  1  0.37221100  0.30193700  0.83701300  1.0\n  F  F51  1  0.19806300  0.87221100  0.83701300  1.0\n  F  F52  1  0.69806300  0.62778900  0.16298700  1.0\n  F  F53  1  0.30193700  0.37221100  0.16298700  1.0\n  F  F54  1  0.12778900  0.80193700  0.16298700  1.0\n  F  F55  1  0.87221100  0.19806300  0.16298700  1.0\n  F  F56  1  0.00000000  0.50000000  0.15861300  1.0\n  F  F57  1  0.50000000  0.00000000  0.84138700  1.0\n  F  F58  1  0.00000000  0.50000000  0.66211000  1.0\n  F  F59  1  0.50000000  0.00000000  0.33789000  1.0\n  F  F60  1  0.82640600  0.50000000  0.41080500  1.0\n  F  F61  1  0.00000000  0.67359400  0.41080500  1.0\n  F  F62  1  0.00000000  0.32640600  0.41080500  1.0\n  F  F63  1  0.87125100  0.37125100  0.90925400  1.0\n", "composition": {"Al": 16.0, "F": 48.0}, "description": "", "elements": ["Al", "F"], "formula": "AlF3", "identifiers": {"materials_project_id": "mp-1323"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 7.3085, "density": 2.8756418383023568, "energy_above_hull": 0.013772237656250574, "formation_energy_per_atom": -3.8542737998437495, "is_stable": false, "ordering": "NM", "theoretical": false, "total_magnetization": 4e-07, "volume": 775.8778268396874}, "record_id": "mp-1323", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 10.326584, "alpha": 90.0, "b": 10.326584, "beta": 90.0, "c": 7.275787, "gamma": 90.0, "matrix": [[10.326584, 0.0, 0.0], [0.0, 10.326584, 0.0], [0.0, 0.0, 7.275787]], "pbc": [true, true, true], "volume": 775.8778268396874}, "properties": {}, "sites": [{"abc": [0.5, 0.336444, 0.671597], "label": "Al", "properties": {"magmom": 0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [5.163292, 3.4743172272960003, 4.8863967218390005]}, {"abc": [0.5, 0.663556, 0.671597], "label": "Al", "properties": {"magmom": 0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [5.163292, 6.8522667727040005, 4.8863967218390005]}, {"abc": [0.163556, 0.0, 0.671597], "label": "Al", "properties": {"magmom": 0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [1.688974772704, 0.0, 4.8863967218390005]}, {"abc": [0.836444, 0.0, 0.671597], "label": "Al", "properties": {"magmom": 0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [8.637609227296, 0.0, 4.8863967218390005]}, {"abc": [0.336444, 0.5, 0.328403], "label": "Al", "properties": {"magmom": 0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [3.4743172272960003, 5.163292, 2.389390278161]}, {"abc": [0.0, 0.163556, 0.328403], "label": "Al", "properties": {"magmom": 0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [0.0, 1.688974772704, 2.389390278161]}, {"abc": [0.0, 0.836444, 0.328403], "label": "Al", "properties": {"magmom": 0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [0.0, 8.637609227296, 2.389390278161]}, {"abc": [0.663556, 0.5, 0.328403], "label": "Al", "properties": {"magmom": 0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [6.8522667727040005, 5.163292, 2.389390278161]}, {"abc": [0.5, 0.0, 0.587734], "label": "Al", "properties": {"magmom": 0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [5.163292, 0.0, 4.276227396658]}, {"abc": [0.0, 0.5, 0.412266], "label": "Al", "properties": {"magmom": 0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [0.0, 5.163292, 2.9995596033420004]}, {"abc": [0.5, 0.0, 0.090699], "label": "Al", "properties": {"magmom": -0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [5.163292, 0.0, 0.659906605113]}, {"abc": [0.0, 0.5, 0.909301], "label": "Al", "properties": {"magmom": -0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [0.0, 5.163292, 6.615880394887]}, {"abc": [0.25, 0.75, 0.0], "label": "Al", "properties": {"magmom": -0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [2.581646, 7.744938, 0.0]}, {"abc": [0.25, 0.25, 0.0], "label": "Al", "properties": {"magmom": -0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [2.581646, 2.581646, 0.0]}, {"abc": [0.75, 0.75, 0.0], "label": "Al", "properties": {"magmom": -0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [7.744938, 7.744938, 0.0]}, {"abc": [0.75, 0.25, 0.0], "label": "Al", "properties": {"magmom": -0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [7.744938, 2.581646, 0.0]}, {"abc": [0.5, 0.5, 0.755063], "label": "F", "properties": {"magmom": 0.0}, "species": [{"element": "F", "occu": 1.0}], "xyz": [5.163292, 5.163292, 5.493677559581]}, {"abc": [0.0, 0.0, 0.755063], "label": "F", "properties": {"magmom": 0.0}, "species": [{"element": "F", "occu": 1.0}], "xyz": [0.0, 0.0, 5.493677559581]}, {"abc": [0.0, 0.0, 0.244937], "label": "F", "properties": {"magmom": 0.0}, "species": [{"element": "F", "occu": 1.0}], "xyz": [0.0, 0.0, 1.7821094404189999]}, {"abc": [0.5, 0.5, 0.244937], "label": "F", "properties": {"magmom": 0.0}, "species": [{"element": "F", "occu": 1.0}], "xyz": [5.163292, 5.163292, 1.7821094404189999]}, {"abc": [0.123432, 0.876568, 0.5], "label": "F", "properties": {"magmom": -0.0}, "species": [{"element": "F", "occu": 1.0}], "xyz": [1.274630916288, 9.051953083712, 3.6378935]}, {"abc": [0.376568, 0.376568, 0.5], "label": "F", "properties": {"magmom": -0.0}, "species": [{"element": "F", "occu": 1.0}], "xyz": [3.8886610837120004, 3.8886610837120004, 3.6378935]}, {"abc": [0.623432, 0.623432, 0.5], "label": "F", "properties": {"magmom": -0.0}, "species": [{"element": "F", "occu": 1.0}], "xyz": [6.4379229162880005, 6.4379229162880005, 3.6378935]}, {"abc": [0.876568, 0.123432, 0.5], "label": "F", "properties": {"magmom": -0.0}, "species": [{"element": "F", "occu": 1.0}], "xyz": [9.051953083712, 1.274630916288, 3.6378935]}, {"abc": [0.376568, 0.623432, 0.5], "label": "F", "properties": {"magmom": -0.0}, "species": [{"element": "F", "occu": 1.0}], "xyz": [3.8886610837120004, 6.4379229162880005, 3.6378935]}, {"abc": [0.123432, 0.123432, 0.5], "label": "F", "properties": {"magmom": -0.0}, "species": [{"element": "F", "occu": 1.0}], "xyz": [1.274630916288, 1.274630916288, 3.6378935]}, {"abc": [0.876568, 0.876568, 0.5], "label": "F", "properties": {"magmom": -0.0}, "species": [{"element": "F", "occu": 1.0}], "xyz": [9.051953083712, 9.051953083712, 3.6378935]}, {"abc": [0.623432, 0.376568, 0.5], "label": "F", "properties": {"magmom": -0.0}, "species": [{"element": "F", "occu": 1.0}], "xyz": [6.4379229162880005, 3.8886610837120004, 3.6378935]}, {"abc": [0.5, 0.173594, 0.589195], "label": "F", "properties": {"magmom": -0.0}, "species": [{"element": "F", "occu": 1.0}], "xyz": [5.163292, 1.7926330228960001, 4.286857321465]}, {"abc": [0.5, 0.826406, 0.589195], "label": "F", "properties": {"magmom": -0.0}, "species": [{"element": "F", "occu": 1.0}], "xyz": [5.163292, 8.533950977104, 4.286857321465]}, {"abc": [0.326406, 0.0, 0.589195], "label": "F", "properties": {"magmom": -0.0}, "species": [{"element": "F", "occu": 1.0}], "xyz": [3.370658977104, 0.0, 4.286857321465]}, {"abc": [0.173594, 0.5, 0.410805], "label": "F", "properties": {"magmom": -0.0}, "species": [{"element": "F", "occu": 1.0}], "xyz": [1.7926330228960001, 5.163292, 2.988929678535]}, {"abc": [0.673594, 0.0, 0.589195], "label": "F", "properties": {"magmom": -0.0}, "species": [{"element": "F", "occu": 1.0}], "xyz": [6.955925022896, 0.0, 4.286857321465]}, {"abc": [0.871251, 0.628749, 0.909254], "label": "F", "properties": {"magmom": 0.0}, "species": [{"element": "F", "occu": 1.0}], "xyz": [8.997046636584, 6.492829363416, 6.615538432898]}, {"abc": [0.128749, 0.371251, 0.909254], "label": "F", "properties": {"magmom": 0.0}, "species": [{"element": "F", "occu": 1.0}], "xyz": [1.3295373634160002, 3.833754636584, 6.615538432898]}, {"abc": [0.128749, 0.628749, 0.909254], "label": "F", "properties": {"magmom": 0.0}, "species": [{"element": "F", "occu": 1.0}], "xyz": [1.3295373634160002, 6.492829363416, 6.615538432898]}, {"abc": [0.628749, 0.871251, 0.090746], "label": "F", "properties": {"magmom": 0.0}, "species": [{"element": "F", "occu": 1.0}], "xyz": [6.492829363416, 8.997046636584, 0.660248567102]}, {"abc": [0.371251, 0.128749, 0.090746], "label": "F", "properties": {"magmom": 0.0}, "species": [{"element": "F", "occu": 1.0}], "xyz": [3.833754636584, 1.3295373634160002, 0.660248567102]}, {"abc": [0.371251, 0.871251, 0.090746], "label": "F", "properties": {"magmom": 0.0}, "species": [{"element": "F", "occu": 1.0}], "xyz": [3.833754636584, 8.997046636584, 0.660248567102]}, {"abc": [0.628749, 0.128749, 0.090746], "label": "F", "properties": {"magmom": 0.0}, "species": [{"element": "F", "occu": 1.0}], "xyz": [6.492829363416, 1.3295373634160002, 0.660248567102]}, {"abc": [0.698063, 0.372211, 0.162987], "label": "F", "properties": {"magmom": 0.0}, "species": [{"element": "F", "occu": 1.0}], "xyz": [7.208606206792, 3.843668157224, 1.185858695769]}, {"abc": [0.872211, 0.801937, 0.162987], "label": "F", "properties": {"magmom": 0.0}, "species": [{"element": "F", "occu": 1.0}], "xyz": [9.006960157224, 8.281269793208, 1.185858695769]}, {"abc": [0.127789, 0.198063, 0.162987], "label": "F", "properties": {"magmom": 0.0}, "species": [{"element": "F", "occu": 1.0}], "xyz": [1.319623842776, 2.045314206792, 1.185858695769]}, {"abc": [0.301937, 0.627789, 0.162987], "label": "F", "properties": {"magmom": 0.0}, "species": [{"element": "F", "occu": 1.0}], "xyz": [3.1179777932080004, 6.482915842776, 1.185858695769]}, {"abc": [0.801937, 0.872211, 0.837013], "label": "F", "properties": {"magmom": 0.0}, "species": [{"element": "F", "occu": 1.0}], "xyz": [8.281269793208, 9.006960157224, 6.089928304231]}, {"abc": [0.198063, 0.127789, 0.837013], "label": "F", "properties": {"magmom": 0.0}, "species": [{"element": "F", "occu": 1.0}], "xyz": [2.045314206792, 1.319623842776, 6.089928304231]}, {"abc": [0.372211, 0.698063, 0.837013], "label": "F", "properties": {"magmom": 0.0}, "species": [{"element": "F", "occu": 1.0}], "xyz": [3.843668157224, 7.208606206792, 6.089928304231]}, {"abc": [0.627789, 0.301937, 0.837013], "label": "F", "properties": {"magmom": 0.0}, "species": [{"element": "F", "occu": 1.0}], "xyz": [6.482915842776, 3.1179777932080004, 6.089928304231]}, {"abc": [0.801937, 0.127789, 0.837013], "label": "F", "properties": {"magmom": 0.0}, "species": [{"element": "F", "occu": 1.0}], "xyz": [8.281269793208, 1.319623842776, 6.089928304231]}, {"abc": [0.627789, 0.698063, 0.837013], "label": "F", "properties": {"magmom": 0.0}, "species": [{"element": "F", "occu": 1.0}], "xyz": [6.482915842776, 7.208606206792, 6.089928304231]}, {"abc": [0.372211, 0.301937, 0.837013], "label": "F", "properties": {"magmom": 0.0}, "species": [{"element": "F", "occu": 1.0}], "xyz": [3.843668157224, 3.1179777932080004, 6.089928304231]}, {"abc": [0.198063, 0.872211, 0.837013], "label": "F", "properties": {"magmom": 0.0}, "species": [{"element": "F", "occu": 1.0}], "xyz": [2.045314206792, 9.006960157224, 6.089928304231]}, {"abc": [0.698063, 0.627789, 0.162987], "label": "F", "properties": {"magmom": 0.0}, "species": [{"element": "F", "occu": 1.0}], "xyz": [7.208606206792, 6.482915842776, 1.185858695769]}, {"abc": [0.301937, 0.372211, 0.162987], "label": "F", "properties": {"magmom": 0.0}, "species": [{"element": "F", "occu": 1.0}], "xyz": [3.1179777932080004, 3.843668157224, 1.185858695769]}, {"abc": [0.127789, 0.801937, 0.162987], "label": "F", "properties": {"magmom": 0.0}, "species": [{"element": "F", "occu": 1.0}], "xyz": [1.319623842776, 8.281269793208, 1.185858695769]}, {"abc": [0.872211, 0.198063, 0.162987], "label": "F", "properties": {"magmom": 0.0}, "species": [{"element": "F", "occu": 1.0}], "xyz": [9.006960157224, 2.045314206792, 1.185858695769]}, {"abc": [0.0, 0.5, 0.158613], "label": "F", "properties": {"magmom": 0.0}, "species": [{"element": "F", "occu": 1.0}], "xyz": [0.0, 5.163292, 1.1540344034310002]}, {"abc": [0.5, 0.0, 0.841387], "label": "F", "properties": {"magmom": 0.0}, "species": [{"element": "F", "occu": 1.0}], "xyz": [5.163292, 0.0, 6.121752596569]}, {"abc": [0.0, 0.5, 0.66211], "label": "F", "properties": {"magmom": 0.0}, "species": [{"element": "F", "occu": 1.0}], "xyz": [0.0, 5.163292, 4.81737133057]}, {"abc": [0.5, 0.0, 0.33789], "label": "F", "properties": {"magmom": 0.0}, "species": [{"element": "F", "occu": 1.0}], "xyz": [5.163292, 0.0, 2.4584156694300003]}, {"abc": [0.826406, 0.5, 0.410805], "label": "F", "properties": {"magmom": -0.0}, "species": [{"element": "F", "occu": 1.0}], "xyz": [8.533950977104, 5.163292, 2.988929678535]}, {"abc": [0.0, 0.673594, 0.410805], "label": "F", "properties": {"magmom": -0.0}, "species": [{"element": "F", "occu": 1.0}], "xyz": [0.0, 6.955925022896, 2.988929678535]}, {"abc": [0.0, 0.326406, 0.410805], "label": "F", "properties": {"magmom": -0.0}, "species": [{"element": "F", "occu": 1.0}], "xyz": [0.0, 3.370658977104, 2.988929678535]}, {"abc": [0.871251, 0.371251, 0.909254], "label": "F", "properties": {"magmom": 0.0}, "species": [{"element": "F", "occu": 1.0}], "xyz": [8.997046636584, 3.833754636584, 6.615538432898]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Tetragonal", "hall": "P 4ab 2ab -1ab", "number": 129, "point_group": "4/mmm", "symbol": "P4/nmm", "symprec": 0.1, "version": "2.7.0"}}}
{"cif": "# generated using pymatgen\ndata_AlF3\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   3.58945264\n_cell_length_b   3.58945264\n_cell_length_c   3.58945264\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   AlF3\n_chemical_formula_sum   'Al1 F3'\n_cell_volume   46.24711894\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  Al  Al0  1  0.00000000  -0.00000000  0.00000000  1.0\n  F  F1  1  -0.00000000  0.00000000  0.50000000  1.0\n  F  F2  1  -0.00000000  0.50000000  -0.00000000  1.0\n  F  F3  1  0.50000000  -0.00000000  -0.00000000  1.0\n", "composition": {"Al": 1.0, "F": 3.0}, "description": "", "elements": ["Al", "F"], "formula": "AlF3", "identifiers": {"materials_project_id": "mp-8039"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 7.4201, "density": 3.0152509924349626, "energy_above_hull": 0.009358996249999585, "formation_energy_per_atom": -3.8586870412500005, "is_stable": false, "ordering": "Unknown", "theoretical": false, "total_magnetization": 0.0, "volume": 46.247118935311995}, "record_id": "mp-8039", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 3.58945264, "alpha": 90.0, "b": 3.58945264, "beta": 90.0, "c": 3.58945264, "gamma": 90.0, "matrix": [[3.58945264, -0.0, -0.0], [0.0, 3.58945264, 0.0], [0.0, 0.0, 3.58945264]], "pbc": [true, true, true], "volume": 46.247118935311995}, "properties": {}, "sites": [{"abc": [0.0, -0.0, 0.0], "label": "Al", "properties": {}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [0.0, 0.0, 0.0]}, {"abc": [-0.0, 0.0, 0.5], "label": "F", "properties": {}, "species": [{"element": "F", "occu": 1.0}], "xyz": [0.0, 0.0, 1.79472632]}, {"abc": [-0.0, 0.5, -0.0], "label": "F", "properties": {}, "species": [{"element": "F", "occu": 1.0}], "xyz": [0.0, 1.79472632, 0.0]}, {"abc": [0.5, -0.0, -0.0], "label": "F", "properties": {}, "species": [{"element": "F", "occu": 1.0}], "xyz": [1.79472632, 0.0, 0.0]}], "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_AlF3\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   3.58978725\n_cell_length_b   11.47306517\n_cell_length_c   11.47306517\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   AlF3\n_chemical_formula_sum   'Al10 F30'\n_cell_volume   472.52809104\n_cell_formula_units_Z   10\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  Al  Al0  1  0.00000000  0.70794471  0.42422090  1.0\n  Al  Al1  1  0.00000000  0.57577910  0.70794471  1.0\n  Al  Al2  1  0.00000000  0.92422090  0.20794471  1.0\n  Al  Al3  1  -0.00000000  0.42422090  0.29205529  1.0\n  Al  Al4  1  -0.00000000  0.07577910  0.79205529  1.0\n  Al  Al5  1  -0.00000000  0.79205529  0.92422090  1.0\n  Al  Al6  1  0.00000000  0.20794471  0.07577910  1.0\n  Al  Al7  1  -0.00000000  0.29205529  0.57577910  1.0\n  Al  Al8  1  0.00000000  0.50000000  -0.00000000  1.0\n  Al  Al9  1  0.00000000  0.00000000  0.50000000  1.0\n  F  F10  1  -0.00000000  0.34447361  0.00004562  1.0\n  F  F11  1  -0.00000000  0.56704763  0.35885952  1.0\n  F  F12  1  0.50000000  0.79157367  0.92297961  1.0\n  F  F13  1  0.00000000  0.21533315  0.71533315  1.0\n  F  F14  1  0.50000000  0.42297961  0.29157367  1.0\n  F  F15  1  -0.00000000  0.85885952  0.06704763  1.0\n  F  F16  1  0.00000000  0.35885952  0.43295237  1.0\n  F  F17  1  -0.00000000  0.78466685  0.28466685  1.0\n  F  F18  1  0.00000000  0.71533315  0.78466685  1.0\n  F  F19  1  -0.00000000  0.50004562  0.84447361  1.0\n  F  F20  1  0.50000000  0.57702039  0.70842633  1.0\n  F  F21  1  0.50000000  0.20842633  0.07702039  1.0\n  F  F22  1  -0.00000000  0.64114048  0.56704763  1.0\n  F  F23  1  0.00000000  0.49995438  0.15552639  1.0\n  F  F24  1  0.00000000  0.43295237  0.64114048  1.0\n  F  F25  1  -0.00000000  0.84447361  0.49995438  1.0\n  F  F26  1  0.50000000  0.29157367  0.57702039  1.0\n  F  F27  1  -0.00000000  0.06704763  0.14114048  1.0\n  F  F28  1  0.00000000  0.14114048  0.93295237  1.0\n  F  F29  1  0.50000000  0.70842633  0.42297961  1.0\n  F  F30  1  0.50000000  0.00000000  0.50000000  1.0\n  F  F31  1  0.00000000  0.00004562  0.65552639  1.0\n  F  F32  1  0.00000000  0.15552639  0.50004562  1.0\n  F  F33  1  0.50000000  0.07702039  0.79157367  1.0\n  F  F34  1  0.00000000  0.93295237  0.85885952  1.0\n  F  F35  1  -0.00000000  -0.00004562  0.34447361  1.0\n  F  F36  1  0.50000000  0.92297961  0.20842633  1.0\n  F  F37  1  0.00000000  0.65552639  -0.00004562  1.0\n  F  F38  1  -0.00000000  0.28466685  0.21533315  1.0\n  F  F39  1  0.50000000  0.50000000  -0.00000000  1.0\n", "composition": {"Al": 10.0, "F": 30.0}, "description": "", "elements": ["Al", "F"], "formula": "AlF3", "identifiers": {"materials_project_id": "mp-555026"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 7.4176, "density": 2.9510768547417356, "energy_above_hull": 0.015193115750000707, "formation_energy_per_atom": -3.8528529217499994, "is_stable": false, "ordering": "Unknown", "theoretical": false, "total_magnetization": 0.0, "volume": 472.528091035301}, "record_id": "mp-555026", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 3.58978725, "alpha": 90.0, "b": 11.47306517, "beta": 90.0, "c": 11.47306517, "gamma": 90.0, "matrix": [[3.58978725, -0.0, -0.0], [-0.0, 11.47306517, 0.0], [-0.0, 0.0, 11.47306517]], "pbc": [true, true, true], "volume": 472.528091035301}, "properties": {}, "sites": [{"abc": [0.0, 0.70794471, 0.4242209], "label": "Al", "properties": {}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [0.0, 8.122295794586751, 4.867114032176053]}, {"abc": [0.0, 0.5757791, 0.70794471], "label": "Al", "properties": {}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [0.0, 6.605951137823947, 8.122295794586751]}, {"abc": [0.0, 0.9242209, 0.20794471], "label": "Al", "properties": {}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [0.0, 10.603646617176054, 2.385763209586751]}, {"abc": [-0.0, 0.4242209, 0.29205529], "label": "Al", "properties": {}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [0.0, 4.867114032176053, 3.3507693754132495]}, {"abc": [-0.0, 0.0757791, 0.79205529], "label": "Al", "properties": {}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [0.0, 0.869418552823947, 9.08730196041325]}, {"abc": [-0.0, 0.79205529, 0.9242209], "label": "Al", "properties": {}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [0.0, 9.08730196041325, 10.603646617176054]}, {"abc": [0.0, 0.20794471, 0.0757791], "label": "Al", "properties": {}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [0.0, 2.385763209586751, 0.869418552823947]}, {"abc": [-0.0, 0.29205529, 0.5757791], "label": "Al", "properties": {}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [0.0, 3.3507693754132495, 6.605951137823947]}, {"abc": [0.0, 0.5, -0.0], "label": "Al", "properties": {}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [0.0, 5.736532585, 0.0]}, {"abc": [0.0, 0.0, 0.5], "label": "Al", "properties": {}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [0.0, 0.0, 5.736532585]}, {"abc": [-0.0, 0.34447361, 4.562e-05], "label": "F", "properties": {}, "species": [{"element": "F", "occu": 1.0}], "xyz": [0.0, 3.9521681768751633, 0.0005234012330554]}, {"abc": [-0.0, 0.56704763, 0.35885952], "label": "F", "properties": {}, "species": [{"element": "F", "occu": 1.0}], "xyz": [0.0, 6.505774413484048, 4.1172186598349185]}, {"abc": [0.5, 0.79157367, 0.92297961], "label": "F", "properties": {}, "species": [{"element": "F", "occu": 1.0}], "xyz": [1.794893625, 9.081776302766073, 10.589405216111183]}, {"abc": [0.0, 0.21533315, 0.71533315], "label": "F", "properties": {}, "species": [{"element": "F", "occu": 1.0}], "xyz": [0.0, 2.4705312632113854, 8.207063848211385]}, {"abc": [0.5, 0.42297961, 0.29157367], "label": "F", "properties": {}, "species": [{"element": "F", "occu": 1.0}], "xyz": [1.794893625, 4.852872631111183, 3.345243717766074]}, {"abc": [-0.0, 0.85885952, 0.06704763], "label": "F", "properties": {}, "species": [{"element": "F", "occu": 1.0}], "xyz": [0.0, 9.853751244834918, 0.7692418284840471]}, {"abc": [0.0, 0.35885952, 0.43295237], "label": "F", "properties": {}, "species": [{"element": "F", "occu": 1.0}], "xyz": [0.0, 4.1172186598349185, 4.967290756515952]}, {"abc": [-0.0, 0.78466685, 0.28466685], "label": "F", "properties": {}, "species": [{"element": "F", "occu": 1.0}], "xyz": [0.0, 9.002533906788615, 3.2660013217886146]}, {"abc": [0.0, 0.71533315, 0.78466685], "label": "F", "properties": {}, "species": [{"element": "F", "occu": 1.0}], "xyz": [0.0, 8.207063848211385, 9.002533906788615]}, {"abc": [-0.0, 0.50004562, 0.84447361], "label": "F", "properties": {}, "species": [{"element": "F", "occu": 1.0}], "xyz": [0.0, 5.737055986233055, 9.688700761875163]}, {"abc": [0.5, 0.57702039, 0.70842633], "label": "F", "properties": {}, "species": [{"element": "F", "occu": 1.0}], "xyz": [1.794893625, 6.6201925388888165, 8.127821452233926]}, {"abc": [0.5, 0.20842633, 0.07702039], "label": "F", "properties": {}, "species": [{"element": "F", "occu": 1.0}], "xyz": [1.794893625, 2.391288867233926, 0.8836599538888162]}, {"abc": [-0.0, 0.64114048, 0.56704763], "label": "F", "properties": {}, "species": [{"element": "F", "occu": 1.0}], "xyz": [0.0, 7.355846510165081, 6.505774413484048]}, {"abc": [0.0, 0.49995438, 0.15552639], "label": "F", "properties": {}, "species": [{"element": "F", "occu": 1.0}], "xyz": [0.0, 5.736009183766944, 1.7843644081248362]}, {"abc": [0.0, 0.43295237, 0.64114048], "label": "F", "properties": {}, "species": [{"element": "F", "occu": 1.0}], "xyz": [0.0, 4.967290756515952, 7.355846510165081]}, {"abc": [-0.0, 0.84447361, 0.49995438], "label": "F", "properties": {}, "species": [{"element": "F", "occu": 1.0}], "xyz": [0.0, 9.688700761875163, 5.736009183766944]}, {"abc": [0.5, 0.29157367, 0.57702039], "label": "F", "properties": {}, "species": [{"element": "F", "occu": 1.0}], "xyz": [1.794893625, 3.345243717766074, 6.6201925388888165]}, {"abc": [-0.0, 0.06704763, 0.14114048], "label": "F", "properties": {}, "species": [{"element": "F", "occu": 1.0}], "xyz": [0.0, 0.7692418284840471, 1.6193139251650817]}, {"abc": [0.0, 0.14114048, 0.93295237], "label": "F", "properties": {}, "species": [{"element": "F", "occu": 1.0}], "xyz": [0.0, 1.6193139251650817, 10.703823341515953]}, {"abc": [0.5, 0.70842633, 0.42297961], "label": "F", "properties": {}, "species": [{"element": "F", "occu": 1.0}], "xyz": [1.794893625, 8.127821452233926, 4.852872631111183]}, {"abc": [0.5, 0.0, 0.5], "label": "F", "properties": {}, "species": [{"element": "F", "occu": 1.0}], "xyz": [1.794893625, 0.0, 5.736532585]}, {"abc": [0.0, 4.562e-05, 0.65552639], "label": "F", "properties": {}, "species": [{"element": "F", "occu": 1.0}], "xyz": [0.0, 0.0005234012330554, 7.520896993124836]}, {"abc": [0.0, 0.15552639, 0.50004562], "label": "F", "properties": {}, "species": [{"element": "F", "occu": 1.0}], "xyz": [0.0, 1.7843644081248362, 5.737055986233055]}, {"abc": [0.5, 0.07702039, 0.79157367], "label": "F", "properties": {}, "species": [{"element": "F", "occu": 1.0}], "xyz": [1.794893625, 0.8836599538888162, 9.081776302766073]}, {"abc": [0.0, 0.93295237, 0.85885952], "label": "F", "properties": {}, "species": [{"element": "F", "occu": 1.0}], "xyz": [0.0, 10.703823341515953, 9.853751244834918]}, {"abc": [-0.0, -4.562e-05, 0.34447361], "label": "F", "properties": {}, "species": [{"element": "F", "occu": 1.0}], "xyz": [0.0, -0.0005234012330554, 3.9521681768751633]}, {"abc": [0.5, 0.92297961, 0.20842633], "label": "F", "properties": {}, "species": [{"element": "F", "occu": 1.0}], "xyz": [1.794893625, 10.589405216111183, 2.391288867233926]}, {"abc": [0.0, 0.65552639, -4.562e-05], "label": "F", "properties": {}, "species": [{"element": "F", "occu": 1.0}], "xyz": [0.0, 7.520896993124836, -0.0005234012330554]}, {"abc": [-0.0, 0.28466685, 0.21533315], "label": "F", "properties": {}, "species": [{"element": "F", "occu": 1.0}], "xyz": [0.0, 3.2660013217886146, 2.4705312632113854]}, {"abc": [0.5, 0.5, -0.0], "label": "F", "properties": {}, "species": [{"element": "F", "occu": 1.0}], "xyz": [1.794893625, 5.736532585, 0.0]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Tetragonal", "hall": "-P 4 2ab", "number": 127, "point_group": "4/mmm", "symbol": "P4/mbm", "symprec": 0.1, "version": "2.7.0"}}}
{"cif": "# generated using pymatgen\ndata_AlF3\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   6.88283269\n_cell_length_b   6.88283154\n_cell_length_c   7.06360244\n_cell_angle_alpha   90.00000000\n_cell_angle_beta   90.00000000\n_cell_angle_gamma   119.73761749\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   AlF3\n_chemical_formula_sum   'Al6 F18'\n_cell_volume   290.55838996\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  Al  Al0  1  0.50000000  0.50000000  -0.00000000  1.0\n  Al  Al1  1  0.00000000  0.50000000  -0.00000000  1.0\n  Al  Al2  1  0.50000000  0.50000000  0.50000000  1.0\n  Al  Al3  1  0.50000000  -0.00000000  0.50000000  1.0\n  Al  Al4  1  0.50000000  -0.00000000  -0.00000000  1.0\n  Al  Al5  1  0.00000000  0.50000000  0.50000000  1.0\n  F  F6  1  0.44654469  0.99438244  0.75000000  1.0\n  F  F7  1  0.47130544  0.52869456  0.25000000  1.0\n  F  F8  1  0.21067316  0.42059050  0.96744214  1.0\n  F  F9  1  0.57940950  0.78932684  0.96744214  1.0\n  F  F10  1  0.99438244  0.44654469  0.25000000  1.0\n  F  F11  1  0.00561756  0.55345531  0.75000000  1.0\n  F  F12  1  0.42059050  0.21067316  0.03255786  1.0\n  F  F13  1  0.57940950  0.78932684  0.53255786  1.0\n  F  F14  1  0.78932684  0.57940950  0.46744214  1.0\n  F  F15  1  0.78593948  0.21406052  0.53742731  1.0\n  F  F16  1  0.55345531  0.00561756  0.25000000  1.0\n  F  F17  1  0.78593948  0.21406052  0.96257269  1.0\n  F  F18  1  0.21406052  0.78593948  0.03742731  1.0\n  F  F19  1  0.78932684  0.57940950  0.03255786  1.0\n  F  F20  1  0.21406052  0.78593948  0.46257269  1.0\n  F  F21  1  0.42059050  0.21067316  0.46744214  1.0\n  F  F22  1  0.52869456  0.47130544  0.75000000  1.0\n  F  F23  1  0.21067316  0.42059050  0.53255786  1.0\n", "composition": {"Al": 6.0, "F": 18.0}, "description": "", "elements": ["Al", "F"], "formula": "AlF3", "identifiers": {"materials_project_id": "mp-559871"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 7.5230999999999995, "density": 2.879559002639575, "energy_above_hull": 0.010633537083332811, "formation_energy_per_atom": -3.857412500416667, "is_stable": false, "ordering": "Unknown", "theoretical": false, "total_magnetization": 0.0, "volume": 290.5583899599879}, "record_id": "mp-559871", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 6.8828326929301005, "alpha": 90.0, "b": 6.882831542956429, "beta": 90.0, "c": 7.06360244, "gamma": 119.73761748853158, "matrix": [[6.88281623, 0.015054, 0.0], [-3.4271464, 5.96892265, 0.0], [0.0, 0.0, 7.06360244]], "pbc": [true, true, true], "volume": 290.5583899599879}, "properties": {}, "sites": [{"abc": [0.5, 0.5, -0.0], "label": "Al", "properties": {}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [1.7278349150000003, 2.991988325, 0.0]}, {"abc": [0.0, 0.5, -0.0], "label": "Al", "properties": {}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [-1.7135732, 2.984461325, 0.0]}, {"abc": [0.5, 0.5, 0.5], "label": "Al", "properties": {}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [1.7278349150000003, 2.991988325, 3.53180122]}, {"abc": [0.5, -0.0, 0.5], "label": "Al", "properties": {}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [3.441408115, 0.007527, 3.53180122]}, {"abc": [0.5, -0.0, -0.0], "label": "Al", "properties": {}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [3.441408115, 0.007527, 0.0]}, {"abc": [0.0, 0.5, 0.5], "label": "Al", "properties": {}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [-1.7135732, 2.984461325, 3.53180122]}, {"abc": [0.44654469, 0.99438244, 0.75], "label": "F", "properties": {}, "species": [{"element": "F", "occu": 1.0}], "xyz": [-0.33440915971689655, 5.942114152641525, 5.29770183]}, {"abc": [0.47130544, 0.52869456, 0.25], "label": "F", "properties": {}, "species": [{"element": "F", "occu": 1.0}], "xyz": [1.4319950737157077, 3.162831966209544, 1.76590061]}, {"abc": [0.21067316, 0.4205905, 0.96744214], "label": "F", "properties": {}, "species": [{"element": "F", "occu": 1.0}], "xyz": [0.008599426924187137, 2.5136436355754648, 6.833626660662822]}, {"abc": [0.5794095, 0.78932684, 0.96744214], "label": "F", "properties": {}, "species": [{"element": "F", "occu": 1.0}], "xyz": [1.2828304722868094, 4.720153284141926, 6.833626660662822]}, {"abc": [0.99438244, 0.44654469, 0.25], "label": "F", "properties": {}, "species": [{"element": "F", "occu": 1.0}], "xyz": [5.313777570086385, 2.6803601476299885, 1.76590061]}, {"abc": [0.00561756, 0.55345531, 0.75], "label": "F", "properties": {}, "species": [{"element": "F", "occu": 1.0}], "xyz": [-1.8581077400863852, 3.3036165023700117, 5.29770183]}, {"abc": [0.4205905, 0.21067316, 0.03255786], "label": "F", "properties": {}, "species": [{"element": "F", "occu": 1.0}], "xyz": [2.1728393577131913, 1.263823365858074, 0.22997577933717842]}, {"abc": [0.5794095, 0.78932684, 0.53255786], "label": "F", "properties": {}, "species": [{"element": "F", "occu": 1.0}], "xyz": [1.2828304722868094, 4.720153284141926, 3.761776999337179]}, {"abc": [0.78932684, 0.5794095, 0.46744214], "label": "F", "properties": {}, "species": [{"element": "F", "occu": 1.0}], "xyz": [3.4470704030758137, 3.470333014424535, 3.301825440662822]}, {"abc": [0.78593948, 0.21406052, 0.53742731], "label": "F", "properties": {}, "species": [{"element": "F", "occu": 1.0}], "xyz": [4.6758602682416335, 1.289542219230698, 3.7961728582386365]}, {"abc": [0.55345531, 0.00561756, 0.25], "label": "F", "properties": {}, "species": [{"element": "F", "occu": 1.0}], "xyz": [3.790078989716898, 0.04186249735847399, 1.76590061]}, {"abc": [0.78593948, 0.21406052, 0.96257269], "label": "F", "properties": {}, "species": [{"element": "F", "occu": 1.0}], "xyz": [4.6758602682416335, 1.289542219230698, 6.799230801761364]}, {"abc": [0.21406052, 0.78593948, 0.03742731], "label": "F", "properties": {}, "species": [{"element": "F", "occu": 1.0}], "xyz": [-1.2201904382416322, 4.694434430769302, 0.2643716382386364]}, {"abc": [0.78932684, 0.5794095, 0.03255786], "label": "F", "properties": {}, "species": [{"element": "F", "occu": 1.0}], "xyz": [3.4470704030758137, 3.470333014424535, 0.22997577933717842]}, {"abc": [0.21406052, 0.78593948, 0.46257269], "label": "F", "properties": {}, "species": [{"element": "F", "occu": 1.0}], "xyz": [-1.2201904382416322, 4.694434430769302, 3.267429581761364]}, {"abc": [0.4205905, 0.21067316, 0.46744214], "label": "F", "properties": {}, "species": [{"element": "F", "occu": 1.0}], "xyz": [2.1728393577131913, 1.263823365858074, 3.301825440662822]}, {"abc": [0.52869456, 0.47130544, 0.75], "label": "F", "properties": {}, "species": [{"element": "F", "occu": 1.0}], "xyz": [2.023674756284293, 2.821144683790456, 5.29770183]}, {"abc": [0.21067316, 0.4205905, 0.53255786], "label": "F", "properties": {}, "species": [{"element": "F", "occu": 1.0}], "xyz": [0.008599426924187137, 2.5136436355754648, 3.761776999337179]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Orthorhombic", "hall": "-C 2c 2", "number": 63, "point_group": "mmm", "symbol": "Cmcm", "symprec": 0.1, "version": "2.7.0"}}}
{"cif": "# generated using pymatgen\ndata_AlF3\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   3.45923700\n_cell_length_b   4.82228738\n_cell_length_c   5.45061101\n_cell_angle_alpha   73.26188447\n_cell_angle_beta   71.65863912\n_cell_angle_gamma   69.06896617\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   AlF3\n_chemical_formula_sum   'Al2 F6'\n_cell_volume   79.01309968\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  Al  Al0  1  0.28578100  0.49367200  0.50495700  1.0\n  Al  Al1  1  0.30001100  0.87115100  0.99435800  1.0\n  F  F2  1  0.19742700  0.28270200  0.83343100  1.0\n  F  F3  1  0.46864600  0.77498300  0.68827400  1.0\n  F  F4  1  0.78087800  0.90228900  0.00449100  1.0\n  F  F5  1  0.84743700  0.37042700  0.48389100  1.0\n  F  F6  1  0.10782000  0.88436400  0.34677200  1.0\n  F  F7  1  0.45772800  0.46327500  0.15669000  1.0\n", "composition": {"Al": 2.0, "F": 6.0}, "description": "", "elements": ["Al", "F"], "formula": "AlF3", "identifiers": {"materials_project_id": "mp-635425"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 6.7775, "density": 3.529710182983107, "energy_above_hull": 0.2717491325000001, "formation_energy_per_atom": -3.596296905, "is_stable": false, "ordering": "NM", "theoretical": true, "total_magnetization": 3.6e-06, "volume": 79.013099681235}, "record_id": "mp-635425", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 3.459237, "alpha": 73.26188446718024, "b": 4.822287377810348, "beta": 71.65863912224071, "c": 5.450611005052186, "gamma": 69.06896616597321, "matrix": [[3.459237, 0.0, 0.0], [1.722733, 4.50407, 0.0], [1.715186, 1.024638, 5.071234]], "pbc": [true, true, true], "volume": 79.013099681235}, "properties": {}, "sites": [{"abc": [0.285781, 0.493672, 0.504957], "label": "Al", "properties": {"magmom": 0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [2.705144431675, 2.7409313756059994, 2.5607551069379997]}, {"abc": [0.300011, 0.871151, 0.994358], "label": "Al", "properties": {"magmom": 0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [4.244078647878, 4.942582076973999, 5.042622097771999]}, {"abc": [0.197427, 0.282702, 0.833431], "label": "F", "properties": {"magmom": -0.0}, "species": [{"element": "F", "occu": 1.0}], "xyz": [2.599456030931, 2.127274670118, 4.226523623854]}, {"abc": [0.468646, 0.774983, 0.688274], "label": "F", "properties": {"magmom": 0.0}, "species": [{"element": "F", "occu": 1.0}], "xyz": [4.136764300605, 4.195809375622, 3.490398510116]}, {"abc": [0.780878, 0.902289, 0.004491], "label": "F", "properties": {"magmom": -0.0}, "species": [{"element": "F", "occu": 1.0}], "xyz": [4.263348006248999, 4.068574465488, 0.022774911893999997]}, {"abc": [0.847437, 0.370427, 0.483891], "label": "F", "properties": {"magmom": -0.0}, "species": [{"element": "F", "occu": 1.0}], "xyz": [4.399595311286, 2.164242244348, 2.453924491494]}, {"abc": [0.10782, 0.884364, 0.346772], "label": "F", "properties": {"magmom": -0.0}, "species": [{"element": "F", "occu": 1.0}], "xyz": [2.4912764597440002, 4.338553130016, 1.758561956648]}, {"abc": [0.457728, 0.463275, 0.15669], "label": "F", "properties": {"magmom": -0.0}, "species": [{"element": "F", "occu": 1.0}], "xyz": [2.6502412584510004, 2.2471735574699996, 0.7946116554599999]}], "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_AlF3\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   5.11945381\n_cell_length_b   5.11945381\n_cell_length_c   6.34950900\n_cell_angle_alpha   90.00000000\n_cell_angle_beta   90.00000000\n_cell_angle_gamma   119.99999757\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   AlF3\n_chemical_formula_sum   'Al3 F9'\n_cell_volume   144.11793930\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  Al  Al0  1  0.00000000  0.00000000  0.00000000  1.0\n  Al  Al1  1  0.66666700  0.33333300  0.33349400  1.0\n  Al  Al2  1  0.33333300  0.66666700  0.66650600  1.0\n  F  F3  1  0.00000000  0.47648300  0.50000000  1.0\n  F  F4  1  0.47648300  0.00000000  0.50000000  1.0\n  F  F5  1  0.52351700  0.52351700  0.50000000  1.0\n  F  F6  1  0.17479600  0.33347600  0.83334400  1.0\n  F  F7  1  0.15868000  0.82520400  0.83334400  1.0\n  F  F8  1  0.66652400  0.84132000  0.83334400  1.0\n  F  F9  1  0.82520400  0.15868000  0.16665600  1.0\n  F  F10  1  0.33347600  0.17479600  0.16665600  1.0\n  F  F11  1  0.84132000  0.66652400  0.16665600  1.0\n", "composition": {"Al": 3.0, "F": 9.0}, "description": "", "elements": ["Al", "F"], "formula": "AlF3", "identifiers": {"materials_project_id": "mp-1103295"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 7.4257, "density": 2.9027615564944806, "energy_above_hull": 0.002904201249999794, "formation_energy_per_atom": -3.8651418362500003, "is_stable": false, "ordering": "NM", "theoretical": false, "total_magnetization": 0.0, "volume": 144.11793929987138}, "record_id": "mp-1103295", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 5.119453811634401, "alpha": 90.0, "b": 5.119453811634401, "beta": 90.0, "c": 6.349509, "gamma": 119.99999756572318, "matrix": [[2.559727, -4.433577, 0.0], [2.559727, 4.433577, 0.0], [0.0, 0.0, 6.349509]], "pbc": [true, true, true], "volume": 144.11793929987138}, "properties": {}, "sites": [{"abc": [0.0, 0.0, 0.0], "label": "Al", "properties": {"magmom": -0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [0.0, 0.0, 0.0]}, {"abc": [0.666667, 0.333333, 0.333494], "label": "Al", "properties": {"magmom": -0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [2.559727, -1.477861955718, 2.1175231544460003]}, {"abc": [0.333333, 0.666667, 0.666506], "label": "Al", "properties": {"magmom": -0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [2.559727, 1.477861955718, 4.231985845554]}, {"abc": [0.0, 0.476483, 0.5], "label": "F", "properties": {"magmom": 0.0}, "species": [{"element": "F", "occu": 1.0}], "xyz": [1.219666400141, 2.1125240696909997, 3.1747545]}, {"abc": [0.476483, 0.0, 0.5], "label": "F", "properties": {"magmom": 0.0}, "species": [{"element": "F", "occu": 1.0}], "xyz": [1.219666400141, -2.1125240696909997, 3.1747545]}, {"abc": [0.523517, 0.523517, 0.5], "label": "F", "properties": {"magmom": 0.0}, "species": [{"element": "F", "occu": 1.0}], "xyz": [2.680121199718, 0.0, 3.1747545]}, {"abc": [0.174796, 0.333476, 0.833344], "label": "F", "properties": {"magmom": 0.0}, "species": [{"element": "F", "occu": 1.0}], "xyz": [1.301037561744, 0.7035199983599998, 5.291325228096]}, {"abc": [0.15868, 0.825204, 0.833344], "label": "F", "properties": {"magmom": 0.0}, "species": [{"element": "F", "occu": 1.0}], "xyz": [2.518474439668, 2.955085476348, 5.291325228096]}, {"abc": [0.666524, 0.84132, 0.833344], "label": "F", "properties": {"magmom": 0.0}, "species": [{"element": "F", "occu": 1.0}], "xyz": [3.859668998588, 0.774971525292, 5.291325228096]}, {"abc": [0.825204, 0.15868, 0.166656], "label": "F", "properties": {"magmom": 0.0}, "species": [{"element": "F", "occu": 1.0}], "xyz": [2.518474439668, -2.955085476348, 1.0581837719040001]}, {"abc": [0.333476, 0.174796, 0.166656], "label": "F", "properties": {"magmom": 0.0}, "species": [{"element": "F", "occu": 1.0}], "xyz": [1.301037561744, -0.7035199983599998, 1.0581837719040001]}, {"abc": [0.84132, 0.666524, 0.166656], "label": "F", "properties": {"magmom": 0.0}, "species": [{"element": "F", "occu": 1.0}], "xyz": [3.859668998588, -0.774971525292, 1.0581837719040001]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Trigonal", "hall": "P 3 2\"", "number": 150, "point_group": "32", "symbol": "P321", "symprec": 0.1, "version": "2.7.0"}}}
{"cif": "# generated using pymatgen\ndata_AlF3\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   3.62801800\n_cell_length_b   5.19328110\n_cell_length_c   5.85743765\n_cell_angle_alpha   65.72726760\n_cell_angle_beta   88.29245668\n_cell_angle_gamma   87.52919499\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   AlF3\n_chemical_formula_sum   'Al2 F6'\n_cell_volume   100.50337880\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  Al  Al0  1  0.00013200  0.36011500  0.26605300  1.0\n  Al  Al1  1  0.99986800  0.63988500  0.73394700  1.0\n  F  F2  1  0.00000000  0.00000000  0.50000000  1.0\n  F  F3  1  0.00000000  0.50000000  0.50000000  1.0\n  F  F4  1  0.49958000  0.64494800  0.72914600  1.0\n  F  F5  1  0.50042000  0.35505200  0.27085400  1.0\n  F  F6  1  0.98127500  0.72103600  0.00965200  1.0\n  F  F7  1  0.01872500  0.27896400  0.99034800  1.0\n", "composition": {"Al": 2.0, "F": 6.0}, "description": "", "elements": ["Al", "F"], "formula": "AlF3", "identifiers": {"materials_project_id": "mp-1182902"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 7.4904, "density": 2.774964840487848, "energy_above_hull": 0.041549064999999885, "formation_energy_per_atom": -3.8264969725, "is_stable": false, "ordering": "NM", "theoretical": true, "total_magnetization": 3.05e-05, "volume": 100.50337880493078}, "record_id": "mp-1182902", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 3.628018, "alpha": 65.72726760196355, "b": 5.19328109952321, "beta": 88.29245667669808, "c": 5.8574376528897005, "gamma": 87.52919498637769, "matrix": [[3.628018, 0.0, 0.0], [0.223884, 5.188453, 0.0], [0.174539, 2.402588, 5.339165]], "pbc": [true, true, true], "volume": 100.50337880493078}, "properties": {}, "sites": [{"abc": [0.000132, 0.360115, 0.266053], "label": "Al", "properties": {"magmom": 0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [0.127539509603, 2.507655497259, 1.420500865745]}, {"abc": [0.999868, 0.639885, 0.733947], "label": "Al", "properties": {"magmom": 0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [3.898901490397, 5.083385502741001, 3.918664134255]}, {"abc": [0.0, 0.0, 0.5], "label": "F", "properties": {"magmom": 0.0}, "species": [{"element": "F", "occu": 1.0}], "xyz": [0.0872695, 1.201294, 2.6695825]}, {"abc": [0.0, 0.5, 0.5], "label": "F", "properties": {"magmom": -0.0}, "species": [{"element": "F", "occu": 1.0}], "xyz": [0.19921149999999999, 3.7955205000000003, 2.6695825]}, {"abc": [0.49958, 0.644948, 0.729146], "label": "F", "properties": {"magmom": -0.0}, "species": [{"element": "F", "occu": 1.0}], "xyz": [2.084143184166, 5.098119815292, 3.8930308030900003]}, {"abc": [0.50042, 0.355052, 0.270854], "label": "F", "properties": {"magmom": -0.0}, "species": [{"element": "F", "occu": 1.0}], "xyz": [1.9422978158339999, 2.492921184708, 1.4461341969100001]}, {"abc": [0.981275, 0.721036, 0.009652], "label": "F", "properties": {"magmom": 0.0}, "species": [{"element": "F", "occu": 1.0}], "xyz": [3.7231964372019997, 3.764251176684, 0.05153362058000001]}, {"abc": [0.018725, 0.278964, 0.990348], "label": "F", "properties": {"magmom": 0.0}, "species": [{"element": "F", "occu": 1.0}], "xyz": [0.303244562798, 3.826789823316, 5.2876313794200005]}], "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_AlF3\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   8.82866323\n_cell_length_b   7.24838426\n_cell_length_c   5.09936767\n_cell_angle_alpha   135.62035953\n_cell_angle_beta   149.95844528\n_cell_angle_gamma   34.34707832\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   AlF3\n_chemical_formula_sum   'Al2 F6'\n_cell_volume   92.17311132\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  Al  Al0  1  0.49987600  0.74994100  0.99973900  1.0\n  Al  Al1  1  0.49986300  0.25005900  0.99973900  1.0\n  F  F2  1  0.48728800  0.00000000  0.97457600  1.0\n  F  F3  1  0.00745900  0.93123400  0.39242000  1.0\n  F  F4  1  0.38496200  0.06876600  0.39242000  1.0\n  F  F5  1  0.51422200  0.50000000  0.02844400  1.0\n  F  F6  1  0.99302300  0.56785300  0.60633100  1.0\n  F  F7  1  0.61330800  0.43214700  0.60633100  1.0\n", "composition": {"Al": 2.0, "F": 6.0}, "description": "", "elements": ["Al", "F"], "formula": "AlF3", "identifiers": {"materials_project_id": "mp-1183007"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 7.4905, "density": 3.0257559773782496, "energy_above_hull": 0.009294764999999927, "formation_energy_per_atom": -3.8587512725, "is_stable": false, "ordering": "NM", "theoretical": true, "total_magnetization": 0.000163, "volume": 92.17311132128023}, "record_id": "mp-1183007", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 8.828663233441857, "alpha": 135.6203595268364, "b": 7.248384258934262, "beta": 149.95844528192978, "c": 5.099367670081066, "gamma": 34.34707831536553, "matrix": [[1.298228, 4.118762, 7.70037], [-2.975498, 4.153369, 5.141499], [-1.413158, -4.15139, -2.602402]], "pbc": [true, true, true], "volume": 92.17311132128023}, "properties": {}, "sites": [{"abc": [0.499876, 0.749941, 0.999739], "label": "Al", "properties": {"magmom": -0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [-2.9952840916520005, 1.0233454875309995, 5.103328282601]}, {"abc": [0.499863, 0.250059, 0.999739], "label": "Al", "properties": {"magmom": -0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [-1.50790307738, -1.0529024588329996, 2.533085374673]}, {"abc": [0.487288, 0.0, 0.974576], "label": "F", "properties": {"magmom": -0.0}, "species": [{"element": "F", "occu": 1.0}], "xyz": [-0.744618945344, -2.0388217631840004, 1.2160593650079998]}, {"abc": [0.007459, 0.931234, 0.39242], "label": "F", "properties": {"magmom": -0.0}, "species": [{"element": "F", "occu": 1.0}], "xyz": [-3.31575288424, 2.2693918093039995, 3.8241411467559994]}, {"abc": [0.384962, 0.068766, 0.39242], "label": "F", "properties": {"magmom": -0.0}, "species": [{"element": "F", "occu": 1.0}], "xyz": [-0.25939611049199995, 0.2420889658980001, 2.2966755633340004]}, {"abc": [0.514222, 0.5, 0.028444], "label": "F", "properties": {"magmom": -0.0}, "species": [{"element": "F", "occu": 1.0}], "xyz": [-0.860367467536, 4.076560396004, 6.456426439652]}, {"abc": [0.993023, 0.567853, 0.606331], "label": "F", "properties": {"magmom": -0.0}, "species": [{"element": "F", "occu": 1.0}], "xyz": [-1.2573167058480001, 3.931411994193, 8.988343143095]}, {"abc": [0.613308, 0.432147, 0.606331], "label": "F", "properties": {"magmom": -0.0}, "species": [{"element": "F", "occu": 1.0}], "xyz": [-1.3464804192800002, 1.8038191878489997, 5.366664885251]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Monoclinic", "hall": "-C 2yc", "number": 15, "point_group": "2/m", "symbol": "C2/c", "symprec": 0.1, "version": "2.7.0"}}}
{"cif": "# generated using pymatgen\ndata_AlF3\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   9.88195484\n_cell_length_b   11.00033513\n_cell_length_c   11.26892653\n_cell_angle_alpha   91.94034599\n_cell_angle_beta   86.83712342\n_cell_angle_gamma   88.91121090\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   AlF3\n_chemical_formula_sum   'Al25 F75'\n_cell_volume   1222.15190297\n_cell_formula_units_Z   25\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  Al  Al0  1  0.76352700  0.91809900  0.25442700  1.0\n  Al  Al1  1  0.29359300  0.16942100  0.83883600  1.0\n  Al  Al2  1  0.86805800  0.59690700  0.96294600  1.0\n  Al  Al3  1  0.45110100  0.16913200  0.55057300  1.0\n  Al  Al4  1  0.14656000  0.34223800  0.37594600  1.0\n  Al  Al5  1  0.27754400  0.42108400  0.65179400  1.0\n  Al  Al6  1  0.85886200  0.15235800  0.07756900  1.0\n  Al  Al7  1  0.21119200  0.63674000  0.42519600  1.0\n  Al  Al8  1  0.97677000  0.68803300  0.67063100  1.0\n  Al  Al9  1  0.79857700  0.03967600  0.52919800  1.0\n  Al  Al10  1  0.96678600  0.08795200  0.77773300  1.0\n  Al  Al11  1  0.62155700  0.13090200  0.85010000  1.0\n  Al  Al12  1  0.06741900  0.03331400  0.30103000  1.0\n  Al  Al13  1  0.55838100  0.85441300  0.68976600  1.0\n  Al  Al14  1  0.48552500  0.45351800  0.33318200  1.0\n  Al  Al15  1  0.29327700  0.92550400  0.50052800  1.0\n  Al  Al16  1  0.89608900  0.34212000  0.60013300  1.0\n  Al  Al17  1  0.10268100  0.38085900  0.04695700  1.0\n  Al  Al18  1  0.60343600  0.58142100  0.86683300  1.0\n  Al  Al19  1  0.66544500  0.58077800  0.56290700  1.0\n  Al  Al20  1  0.41243100  0.95286000  0.19806500  1.0\n  Al  Al21  1  0.77848500  0.58956700  0.25579000  1.0\n  Al  Al22  1  0.58569900  0.21092100  0.26433600  1.0\n  Al  Al23  1  0.20998700  0.86747200  0.79414700  1.0\n  Al  Al24  1  0.29638200  0.65423000  0.99945000  1.0\n  F  F25  1  0.99278400  0.11781000  0.18000900  1.0\n  F  F26  1  0.29191400  0.31523600  0.77203400  1.0\n  F  F27  1  0.55921800  0.98562000  0.80735700  1.0\n  F  F28  1  0.40772800  0.90026700  0.05790500  1.0\n  F  F29  1  0.74306100  0.62075600  0.41761800  1.0\n  F  F30  1  0.70146600  0.16315400  0.98358700  1.0\n  F  F31  1  0.20984700  0.93602200  0.64656600  1.0\n  F  F32  1  0.95248000  0.91412800  0.25623000  1.0\n  F  F33  1  0.80808900  0.20847500  0.55402800  1.0\n  F  F34  1  0.92911700  0.25572900  0.73114100  1.0\n  F  F35  1  0.40290500  0.12844200  0.70065300  1.0\n  F  F36  1  0.46954300  0.17834500  0.39026400  1.0\n  F  F37  1  0.22657300  0.50692700  0.02289400  1.0\n  F  F38  1  0.22471200  0.99670300  0.21013200  1.0\n  F  F39  1  0.92626400  0.07848900  0.40743700  1.0\n  F  F40  1  0.13509500  0.14760200  0.76648500  1.0\n  F  F41  1  0.20905000  0.77339900  0.93249900  1.0\n  F  F42  1  0.18394300  0.32696900  0.55347600  1.0\n  F  F43  1  0.36678000  0.57958400  0.33597900  1.0\n  F  F44  1  0.70679600  0.93384100  0.62771600  1.0\n  F  F45  1  0.77157700  0.50083200  0.85983700  1.0\n  F  F46  1  0.90779800  0.49541700  0.28327300  1.0\n  F  F47  1  0.45850900  0.92672600  0.57158100  1.0\n  F  F48  1  0.60520400  0.54527700  0.25203700  1.0\n  F  F49  1  0.14885300  0.18297000  0.34287300  1.0\n  F  F50  1  0.94678700  0.04580600  0.62330500  1.0\n  F  F51  1  0.14132200  0.36080200  0.19702100  1.0\n  F  F52  1  0.78041300  0.74982800  0.23370800  1.0\n  F  F53  1  0.63198600  0.75467200  0.78692200  1.0\n  F  F54  1  0.24686000  0.52538400  0.76511700  1.0\n  F  F55  1  0.75052600  0.42889000  0.56771200  1.0\n  F  F56  1  0.44959100  0.17373500  0.91514300  1.0\n  F  F57  1  0.19911500  0.25877800  0.97071500  1.0\n  F  F58  1  0.04225900  0.94139700  0.82108900  1.0\n  F  F59  1  0.92839300  0.83137000  0.64697000  1.0\n  F  F60  1  0.47962200  0.10321400  0.18158700  1.0\n  F  F61  1  0.30228900  0.09230700  0.51303700  1.0\n  F  F62  1  0.15249200  0.72513300  0.31824700  1.0\n  F  F63  1  0.34731200  0.68478400  0.13380400  1.0\n  F  F64  1  0.96572000  0.69330300  0.04266800  1.0\n  F  F65  1  0.68895200  0.07989000  0.30571300  1.0\n  F  F66  1  0.95649600  0.11543800  0.94195600  1.0\n  F  F67  1  0.94774900  0.29774700  0.06638100  1.0\n  F  F68  1  0.00386600  0.47147400  0.95554400  1.0\n  F  F69  1  0.29633500  0.76392000  0.49641000  1.0\n  F  F70  1  0.53317500  0.46295300  0.94132800  1.0\n  F  F71  1  0.62508000  0.33939400  0.36371100  1.0\n  F  F72  1  0.58000100  0.54263600  0.70979400  1.0\n  F  F73  1  0.38901100  0.92558200  0.35349300  1.0\n  F  F74  1  0.62897000  0.24470700  0.75415400  1.0\n  F  F75  1  0.53250600  0.51302100  0.48016200  1.0\n  F  F76  1  0.49098100  0.33860900  0.20256000  1.0\n  F  F77  1  0.58834100  0.89170800  0.21844300  1.0\n  F  F78  1  0.78912800  0.06507500  0.79867100  1.0\n  F  F79  1  0.61333400  0.10539000  0.53906300  1.0\n  F  F80  1  0.43478800  0.65643000  0.89916700  1.0\n  F  F81  1  0.12899900  0.49941100  0.37905300  1.0\n  F  F82  1  0.97849300  0.33210200  0.44988000  1.0\n  F  F83  1  0.43050500  0.32737100  0.58513400  1.0\n  F  F84  1  0.79545000  0.99838900  0.11229600  1.0\n  F  F85  1  0.74023000  0.23849500  0.17645000  1.0\n  F  F86  1  0.76164100  0.91541800  0.41697000  1.0\n  F  F87  1  0.38591700  0.82381200  0.75461900  1.0\n  F  F88  1  0.81175700  0.63492400  0.63100900  1.0\n  F  F89  1  0.32926500  0.36178800  0.36782300  1.0\n  F  F90  1  0.06117200  0.65615500  0.52973500  1.0\n  F  F91  1  0.28368600  0.53852000  0.54663000  1.0\n  F  F92  1  0.93608000  0.65827700  0.82222600  1.0\n  F  F93  1  0.69790900  0.67609700  0.96926600  1.0\n  F  F94  1  0.14281600  0.73454400  0.72480100  1.0\n  F  F95  1  0.27400600  0.00874700  0.87155900  1.0\n  F  F96  1  0.79543500  0.53443700  0.10127100  1.0\n  F  F97  1  0.57683100  0.72743800  0.57702900  1.0\n  F  F98  1  0.98929100  0.46407200  0.65306100  1.0\n  F  F99  1  0.13947800  0.95348900  0.42300300  1.0\n", "composition": {"Al": 25.0, "F": 75.0}, "description": "", "elements": ["Al", "F"], "formula": "AlF3", "identifiers": {"materials_project_id": "mp-1244960"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 5.6276, "density": 2.85248239043858, "energy_above_hull": 0.1830923368500006, "formation_energy_per_atom": -3.68495370065, "is_stable": false, "ordering": "NM", "theoretical": true, "total_magnetization": 0.0006976, "volume": 1222.1519029738586}, "record_id": "mp-1244960", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 9.881954839669579, "alpha": 91.94034598885746, "b": 11.000335125242959, "beta": 86.83712342385836, "c": 11.268926528256008, "gamma": 88.91121090475545, "matrix": [[9.87752, 0.095062, 0.280345], [0.108645, 10.99817, -0.189277], [0.3042, -0.190796, 11.263204]], "pbc": [true, true, true], "volume": 1222.1519029738588}, "properties": {}, "sites": [{"abc": [0.763527, 0.918099, 0.254427], "label": "Al", "properties": {"magmom": -0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [7.7188967722949995, 10.121447628612, 2.9059391565000006]}, {"abc": [0.293593, 0.169421, 0.838836], "label": "Al", "properties": {"magmom": -0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [3.173551385105, 1.7311839438799996, 9.498220821512]}, {"abc": [0.868058, 0.596907, 0.962946], "label": "Al", "properties": {"magmom": 0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [8.932039390375001, 6.463677744769999, 10.976232192754999]}, {"abc": [0.451101, 0.169132, 0.550573], "label": "Al", "properties": {"magmom": 0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [4.64161880226, 1.797977925594, 6.295667128172999]}, {"abc": [0.14656, 0.342238, 0.375946], "label": "Al", "properties": {"magmom": -0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [1.5991945519100002, 3.706194998164, 4.210666072258]}, {"abc": [0.277544, 0.421084, 0.651794], "label": "Al", "properties": {"magmom": -0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [2.9854708168600004, 4.533177615984, 7.339395344388]}, {"abc": [0.858862, 0.152358, 0.077569], "label": "Al", "properties": {"magmom": 0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [8.52357600695, 1.74250446938, 1.0856152733]}, {"abc": [0.211192, 0.63674, 0.425196], "label": "Al", "properties": {"magmom": -0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [2.2845764443400003, 6.941925403688, 4.727755672244]}, {"abc": [0.97677, 0.688033, 0.670631], "label": "Al", "properties": {"magmom": 0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [9.926822505885, 7.532003897074, 7.697057525232999]}, {"abc": [0.798577, 0.039676, 0.529198], "label": "Al", "properties": {"magmom": -0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [8.05325291966, 0.41130885808600004, 6.176832345204999]}, {"abc": [0.966786, 0.087952, 0.777733], "label": "Al", "properties": {"magmom": -0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [9.79558997436, 0.9108273131040001, 9.014151766998]}, {"abc": [0.621557, 0.130902, 0.8501], "label": "Al", "properties": {"magmom": -0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [6.41226396643, 1.336573221274, 9.724323379711]}, {"abc": [0.067419, 0.033314, 0.30103], "label": "Al", "properties": {"magmom": -0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [0.7611252464100001, 0.31536670047800003, 3.403157305697]}, {"abc": [0.558381, 0.854413, 0.689766], "label": "Al", "properties": {"magmom": 0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [5.818074012705001, 9.318455645096, 7.763793762308]}, {"abc": [0.485525, 0.453518, 0.333182], 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0.0}, "species": [{"element": "F", "occu": 1.0}], "xyz": [5.952224462430001, 7.945226671897999, 6.523219745285001]}, {"abc": [0.989291, 0.464072, 0.653061], "label": "F", "properties": {"magmom": -0.0}, "species": [{"element": "F", "occu": 1.0}], "xyz": [10.02082189696, 5.073385302726, 7.545063896895]}, {"abc": [0.139478, 0.953489, 0.423003], "label": "F", "properties": {"magmom": -0.0}, "species": [{"element": "F", "occu": 1.0}], "xyz": [1.6099660595649998, 10.419185892378001, 4.622997504069]}], "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_AlF3\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   10.20704701\n_cell_length_b   10.74507630\n_cell_length_c   11.06849825\n_cell_angle_alpha   91.01317139\n_cell_angle_beta   88.36912297\n_cell_angle_gamma   88.78775519\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   AlF3\n_chemical_formula_sum   'Al25 F75'\n_cell_volume   1212.97667272\n_cell_formula_units_Z   25\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  Al  Al0  1  0.68575800  0.91921300  0.12864900  1.0\n  Al  Al1  1  0.25619600  0.25609500  0.96404100  1.0\n  Al  Al2  1  0.92246500  0.59262400  0.93910900  1.0\n  Al  Al3  1  0.60944500  0.07176900  0.42570000  1.0\n  Al  Al4  1  0.04926500  0.41521100  0.40749700  1.0\n  Al  Al5  1  0.13133900  0.25664500  0.73861300  1.0\n  Al  Al6  1  0.70238300  0.23489300  0.08022400  1.0\n  Al  Al7  1  0.31157100  0.61774500  0.32649200  1.0\n  Al  Al8  1  0.02237100  0.62066300  0.65046200  1.0\n  Al  Al9  1  0.12508300  0.91704300  0.27680000  1.0\n  Al  Al10  1  0.90069800  0.91361800  0.69305000  1.0\n  Al  Al11  1  0.55379500  0.19891800  0.78505200  1.0\n  Al  Al12  1  0.00820100  0.90569200  0.99187900  1.0\n  Al  Al13  1  0.34679800  0.70675100  0.63339800  1.0\n  Al  Al14  1  0.63221800  0.60747700  0.36071400  1.0\n  Al  Al15  1  0.20416600  0.98481900  0.57813000  1.0\n  Al  Al16  1  0.83003700  0.23022600  0.60477700  1.0\n  Al  Al17  1  0.97662000  0.19812200  0.15331700  1.0\n  Al  Al18  1  0.59453100  0.71657700  0.96879700  1.0\n  Al  Al19  1  0.58156800  0.46876700  0.64815300  1.0\n  Al  Al20  1  0.41236500  0.09179300  0.20009800  1.0\n  Al  Al21  1  0.91399200  0.71627900  0.43945000  1.0\n  Al  Al22  1  0.38767900  0.32319200  0.41572300  1.0\n  Al  Al23  1  0.54974200  0.88037300  0.70359600  1.0\n  Al  Al24  1  0.35796400  0.57083400  0.00902400  1.0\n  F  F25  1  0.03226000  0.07085500  0.25708200  1.0\n  F  F26  1  0.14736300  0.35653900  0.87586700  1.0\n  F  F27  1  0.53490600  0.02110100  0.79014900  1.0\n  F  F28  1  0.50978800  0.96260700  0.13753800  1.0\n  F  F29  1  0.75137300  0.72169500  0.37395300  1.0\n  F  F30  1  0.61683500  0.20397100  0.93609200  1.0\n  F  F31  1  0.35639500  0.03492000  0.59540300  1.0\n  F  F32  1  0.09738300  0.86070300  0.13037100  1.0\n  F  F33  1  0.75244400  0.14520300  0.47683700  1.0\n  F  F34  1  0.89508800  0.06986400  0.63407800  1.0\n  F  F35  1  0.52346300  0.18658700  0.63278700  1.0\n  F  F36  1  0.53851900  0.23017600  0.40893700  1.0\n  F  F37  1  0.37383900  0.83270500  0.74381900  1.0\n  F  F38  1  0.27111400  0.99468300  0.22406700  1.0\n  F  F39  1  0.85604100  0.87576600  0.10257900  1.0\n  F  F40  1  0.99243200  0.06364800  0.04475900  1.0\n  F  F41  1  0.42275900  0.73918200  0.01158700  1.0\n  F  F42  1  0.06214500  0.48098700  0.56360300  1.0\n  F  F43  1  0.32741200  0.62001600  0.48801800  1.0\n  F  F44  1  0.61067500  0.56249900  0.50734300  1.0\n  F  F45  1  0.94888700  0.75420800  0.72953100  1.0\n  F  F46  1  0.06850300  0.70449500  0.51083100  1.0\n  F  F47  1  0.59859000  0.96794400  0.54336900  1.0\n  F  F48  1  0.68872600  0.48641900  0.28298500  1.0\n  F  F49  1  0.21207600  0.33317700  0.44174900  1.0\n  F  F50  1  0.94359700  0.29848100  0.48649900  1.0\n  F  F51  1  0.02361300  0.32607800  0.27158200  1.0\n  F  F52  1  0.64123900  0.75008300  0.14061400  1.0\n  F  F53  1  0.57561900  0.75198500  0.81272900  1.0\n  F  F54  1  0.96132700  0.28492500  0.71260700  1.0\n  F  F55  1  0.72089800  0.36260400  0.58505700  1.0\n  F  F56  1  0.38811400  0.22398000  0.85409000  1.0\n  F  F57  1  0.12849200  0.25042600  0.08204600  1.0\n  F  F58  1  0.15140300  0.90814700  0.91206700  1.0\n  F  F59  1  0.07898700  0.92477100  0.66909800  1.0\n  F  F60  1  0.33906300  0.22202100  0.29001300  1.0\n  F  F61  1  0.13643400  0.13851200  0.61703200  1.0\n  F  F62  1  0.98597600  0.81679100  0.32693500  1.0\n  F  F63  1  0.32411900  0.59316700  0.16499900  1.0\n  F  F64  1  0.22754600  0.60139800  0.92687400  1.0\n  F  F65  1  0.69356500  0.97807800  0.29562400  1.0\n  F  F66  1  0.90834700  0.94764200  0.85503200  1.0\n  F  F67  1  0.81329600  0.20939000  0.22273900  1.0\n  F  F68  1  0.87538100  0.25981200  0.02819800  1.0\n  F  F69  1  0.23598700  0.77025700  0.30874400  1.0\n  F  F70  1  0.75739500  0.63899100  0.94851600  1.0\n  F  F71  1  0.45437800  0.39631400  0.54411100  1.0\n  F  F72  1  0.69096100  0.55111300  0.72842700  1.0\n  F  F73  1  0.46319000  0.02951500  0.35098200  1.0\n  F  F74  1  0.73153900  0.19539300  0.73821600  1.0\n  F  F75  1  0.54689900  0.36893400  0.77083500  1.0\n  F  F76  1  0.40633300  0.45874600  0.32886200  1.0\n  F  F77  1  0.48466000  0.67933000  0.32246600  1.0\n  F  F78  1  0.72816000  0.88882900  0.71020900  1.0\n  F  F79  1  0.55438900  0.18951800  0.17682500  1.0\n  F  F80  1  0.52727300  0.55524300  0.96626500  1.0\n  F  F81  1  0.16676400  0.52752000  0.33476300  1.0\n  F  F82  1  0.93760300  0.55150500  0.37224900  1.0\n  F  F83  1  0.16790700  0.14574300  0.85243800  1.0\n  F  F84  1  0.72917600  0.06644700  0.07145300  1.0\n  F  F85  1  0.65996200  0.38636700  0.08075800  1.0\n  F  F86  1  0.87957900  0.85759200  0.53226100  1.0\n  F  F87  1  0.51295000  0.76764700  0.58484200  1.0\n  F  F88  1  0.86390300  0.62530200  0.57110000  1.0\n  F  F89  1  0.33477600  0.39992700  0.01939400  1.0\n  F  F90  1  0.26760200  0.82888800  0.54981700  1.0\n  F  F91  1  0.24547200  0.34130700  0.66899300  1.0\n  F  F92  1  0.97223900  0.54125500  0.79230600  1.0\n  F  F93  1  0.65497200  0.87309900  0.97187600  1.0\n  F  F94  1  0.98738400  0.73668800  0.96055600  1.0\n  F  F95  1  0.34395500  0.14695900  0.06112400  1.0\n  F  F96  1  0.96347100  0.49995100  0.04920100  1.0\n  F  F97  1  0.43525700  0.57593400  0.69192000  1.0\n  F  F98  1  0.18925900  0.65056800  0.69304500  1.0\n  F  F99  1  0.14391300  0.97997100  0.42931400  1.0\n", "composition": {"Al": 25.0, "F": 75.0}, "description": "", "elements": ["Al", "F"], "formula": "AlF3", "identifiers": {"materials_project_id": "mp-1245145"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 5.4932, "density": 2.8740592132412464, "energy_above_hull": 0.17258414385000087, "formation_energy_per_atom": -3.695461893649999, "is_stable": false, "ordering": "NM", "theoretical": true, "total_magnetization": 0.0001109, "volume": 1212.9766727187139}, "record_id": "mp-1245145", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 10.20704701260056, "alpha": 91.01317138552355, "b": 10.745076297634652, "beta": 88.36912297407976, "c": 11.068498252818854, "gamma": 88.78775518800815, "matrix": [[10.205417, 0.107018, 0.147715], [0.116055, 10.744038, -0.094039], [0.155933, -0.100554, 11.066943]], "pbc": [true, true, true], "volume": 1212.9766727187139}, "properties": {}, "sites": [{"abc": [0.685758, 0.919213, 0.128649], "label": "Al", "properties": {"magmom": 0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [7.1251862403179995, 9.936511680191998, 1.43860602167]}, {"abc": [0.256196, 0.256095, 0.964041], "label": "Al", "properties": {"magmom": -0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [2.79463392421, 2.6819738164239997, 10.682747871098]}, {"abc": [0.922465, 0.592624, 0.939109], "label": "Al", "properties": {"magmom": -0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [9.629355054922, 6.371463968695999, 10.473597922926]}, {"abc": [0.609445, 0.071769, 0.4257], "label": "Al", "properties": {"magmom": -0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [6.2943501929600005, 0.7935046104319999, 4.794472718284]}, {"abc": [0.049265, 0.415211, 0.407497], "label": "Al", "properties": {"magmom": -0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [0.614499410811, 4.42533955045, 4.477977223917001]}, {"abc": [0.131339, 0.256645, 0.738613], "label": "Al", "properties": {"magmom": -0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [1.485328339767, 2.69718877801, 8.169454071289]}, {"abc": [0.702383, 0.234893, 0.080224], "label": "Al", "properties": {"magmom": -0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [7.2078814848179995, 2.5908000977319996, 0.96949783725]}, {"abc": [0.311571, 0.617745, 0.326492], "label": "Al", "properties": {"magmom": 0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [3.302315253118, 6.63758938302, 3.601199942166]}, {"abc": [0.022371, 0.620663, 0.650462], "label": "Al", "properties": {"magmom": 0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [0.401764919218, 6.6054144009239995, 7.143563882074]}, {"abc": [0.125083, 0.917043, 0.2768], "label": "Al", "properties": {"magmom": -0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [1.4261138543760001, 9.838297624928002, 2.995568651068]}, {"abc": [0.900698, 0.913618, 0.69305], "label": "Al", "properties": {"magmom": -0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [9.406097983706, 9.842648458348, 7.717075728118001]}, {"abc": [0.553795, 0.198918, 0.785052], "label": "Al", "properties": {"magmom": -0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [5.797209849521001, 2.117508465386, 8.751223514659]}, {"abc": [0.008201, 0.905692, 0.991879], "label": "Al", "properties": {"magmom": 0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [0.34347137798399996, 9.631929517948, 10.893109396624]}, {"abc": [0.346798, 0.706751, 0.633398], "label": "Al", "properties": {"magmom": -0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [3.7200078424050003, 7.56678252641, 6.994544671595]}, {"abc": [0.632218, 0.607477, 0.360714], "label": "Al", "properties": {"magmom": -0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [6.5787962843029995, 6.558143442494001, 4.028262829569]}, {"abc": [0.204166, 0.984819, 0.57813], "label": "Al", "properties": {"magmom": -0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [2.288041881557, 10.544648912089999, 6.335678743339001]}, {"abc": [0.830037, 0.230226, 0.604777], "label": "Al", "properties": {"magmom": -0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [8.5918972808, 2.5015730457959995, 6.793991279352]}, {"abc": [0.97662, 0.198122, 0.153317], "label": "Al", "properties": {"magmom": 0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [10.013714579011001, 2.217729578178, 1.822380728473]}, {"abc": [0.594531, 0.716577, 0.968797], "label": "Al", "properties": {"magmom": -0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [6.301666540763001, 7.665139622946, 10.742056139733]}, {"abc": [0.581568, 0.468767, 0.648153], "label": "Al", "properties": {"magmom": -0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [6.0906151497900005, 5.033514328608, 7.214896243486]}, {"abc": [0.412365, 0.091793, 0.200098], "label": "Al", "properties": {"magmom": -0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [4.250211699254001, 1.010237303412, 2.266753534462]}, {"abc": [0.913992, 0.716279, 0.43945], "label": "Al", "properties": {"magmom": -0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [9.479322010859, 7.749353935158, 4.931020268749]}, {"abc": [0.387679, 0.323192, 0.415723], "label": "Al", "properties": {"magmom": 0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [4.0587588392619995, 3.4720731499759996, 4.627656095786]}, {"abc": [0.549742, 0.880373, 0.703596], "label": "Al", "properties": {"magmom": -0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [5.822231875997, 9.446843863345999, 7.785072570011001]}, {"abc": [0.357964, 0.570834, 0.009024], "label": "Al", "properties": {"magmom": -0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [3.72082717025, 6.170463379748, 0.09906408736600003]}, {"abc": [0.03226, 0.070855, 0.257082], "label": "F", "properties": {"magmom": -0.0}, "species": [{"element": "F", "occu": 1.0}], "xyz": [0.377537396951, 0.7388705897419999, 2.8432139928809996]}, {"abc": [0.147363, 0.356539, 0.875867], "label": "F", "properties": {"magmom": -0.0}, "species": [{"element": "F", "occu": 1.0}], "xyz": [1.681855567927, 3.758367127698, 9.681409319105]}, {"abc": [0.534906, 0.021101, 0.790149], "label": "F", "properties": {"magmom": 0.0}, "species": [{"element": "F", "occu": 1.0}], "xyz": [5.584597966374001, 0.20450187360000005, 8.821563267358]}, {"abc": [0.509788, 0.962607, 0.137538], "label": "F", "properties": {"magmom": 0.0}, "species": [{"element": "F", "occu": 1.0}], "xyz": [5.335761189935, 10.383012683198, 1.506905941081]}, {"abc": [0.751373, 0.721695, 0.373953], "label": "F", "properties": {"magmom": 0.0}, "species": [{"element": "F", "occu": 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{"cif": "# generated using pymatgen\ndata_AlF3\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   10.55189005\n_cell_length_b   10.58359626\n_cell_length_c   11.26419103\n_cell_angle_alpha   91.42010776\n_cell_angle_beta   93.22500516\n_cell_angle_gamma   94.84345152\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   AlF3\n_chemical_formula_sum   'Al25 F75'\n_cell_volume   1250.92178829\n_cell_formula_units_Z   25\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  Al  Al0  1  0.55634700  0.91076300  0.97556500  1.0\n  Al  Al1  1  0.47557000  0.20583400  0.02184500  1.0\n  Al  Al2  1  0.93234400  0.97617100  0.03969500  1.0\n  Al  Al3  1  0.71844700  0.68011200  0.33025000  1.0\n  Al  Al4  1  0.82294300  0.35305100  0.74034400  1.0\n  Al  Al5  1  0.15921600  0.23996400  0.07164400  1.0\n  Al  Al6  1  0.50474600  0.28044000  0.63723300  1.0\n  Al  Al7  1  0.45892900  0.50822200  0.88800100  1.0\n  Al  Al8  1  0.08648300  0.55350300  0.66519200  1.0\n  Al  Al9  1  0.02951500  0.86207900  0.30760200  1.0\n  Al  Al10  1  0.91282400  0.06604800  0.60783600  1.0\n  Al  Al11  1  0.66742100  0.87732700  0.71264100  1.0\n  Al  Al12  1  0.82341300  0.29533500  0.04949300  1.0\n  Al  Al13  1  0.48528900  0.74785500  0.50376000  1.0\n  Al  Al14  1  0.74231200  0.64973700  0.01974100  1.0\n  Al  Al15  1  0.27646100  0.55026400  0.14281800  1.0\n  Al  Al16  1  0.53294800  0.15241500  0.33769300  1.0\n  Al  Al17  1  0.11944600  0.40999600  0.39190800  1.0\n  Al  Al18  1  0.06518300  0.70628900  0.94645400  1.0\n  Al  Al19  1  0.17235100  0.26468800  0.66791600  1.0\n  Al  Al20  1  0.85677800  0.28416000  0.36505600  1.0\n  Al  Al21  1  0.31795100  0.78200500  0.76635100  1.0\n  Al  Al22  1  0.45420700  0.45808700  0.38474600  1.0\n  Al  Al23  1  0.90988900  0.79329700  0.56391100  1.0\n  Al  Al24  1  0.30476400  0.86842800  0.27030700  1.0\n  F  F25  1  0.03722200  0.81663000  0.45907200  1.0\n  F  F26  1  0.05733700  0.58339200  0.83167100  1.0\n  F  F27  1  0.58897700  0.74866000  0.77167800  1.0\n  F  F28  1  0.36366800  0.61657700  0.81699700  1.0\n  F  F29  1  0.64756600  0.25650300  0.02866800  1.0\n  F  F30  1  0.62047400  0.54551000  0.93603500  1.0\n  F  F31  1  0.32677600  0.24849100  0.62394300  1.0\n  F  F32  1  0.08330700  0.11782000  0.61690100  1.0\n  F  F33  1  0.69264500  0.13872600  0.32621000  1.0\n  F  F34  1  0.88344900  0.16483300  0.48038800  1.0\n  F  F35  1  0.71070400  0.63704100  0.17304800  1.0\n  F  F36  1  0.43509600  0.01245000  0.32340000  1.0\n  F  F37  1  0.65535000  0.95684000  0.85646900  1.0\n  F  F38  1  0.18180900  0.96115200  0.33424300  1.0\n  F  F39  1  0.61652300  0.75475500  0.99748000  1.0\n  F  F40  1  0.80839600  0.46984600  0.04975600  1.0\n  F  F41  1  0.48718100  0.17317100  0.17238200  1.0\n  F  F42  1  0.13295600  0.54124100  0.50832900  1.0\n  F  F43  1  0.39488400  0.73523700  0.62976000  1.0\n  F  F44  1  0.61421500  0.53922100  0.34529000  1.0\n  F  F45  1  0.83863000  0.11767900  0.06066800  1.0\n  F  F46  1  0.97196300  0.97616100  0.21203500  1.0\n  F  F47  1  0.96610600  0.65689500  0.62721700  1.0\n  F  F48  1  0.30215000  0.18644400  0.00953800  1.0\n  F  F49  1  0.28856300  0.38637300  0.40490300  1.0\n  F  F50  1  0.74526800  0.35248000  0.43956600  1.0\n  F  F51  1  0.50684800  0.31405700  0.33229100  1.0\n  F  F52  1  0.89049000  0.66781700  0.95028500  1.0\n  F  F53  1  0.85318900  0.93334800  0.49003600  1.0\n  F  F54  1  0.96074700  0.42367600  0.66609200  1.0\n  F  F55  1  0.47772800  0.42335900  0.75419800  1.0\n  F  F56  1  0.59275100  0.95279600  0.11913600  1.0\n  F  F57  1  0.95349200  0.44701300  0.38184100  1.0\n  F  F58  1  0.39871900  0.47833600  0.22818200  1.0\n  F  F59  1  0.07649400  0.08952500  0.03900400  1.0\n  F  F60  1  0.48597100  0.06220900  0.95007300  1.0\n  F  F61  1  0.21291400  0.23362100  0.21460900  1.0\n  F  F62  1  0.78997800  0.78504900  0.67118000  1.0\n  F  F63  1  0.15917400  0.50135000  0.25781400  1.0\n  F  F64  1  0.30807800  0.92230600  0.13121300  1.0\n  F  F65  1  0.60535700  0.78548500  0.35747500  1.0\n  F  F66  1  0.91146500  0.96591700  0.88788900  1.0\n  F  F67  1  0.51032500  0.17938900  0.75169200  1.0\n  F  F68  1  0.22167100  0.40416200  0.05416700  1.0\n  F  F69  1  0.14824800  0.62172300  0.05471000  1.0\n  F  F70  1  0.04711300  0.84178000  0.03665200  1.0\n  F  F71  1  0.49621500  0.40985100  0.53418800  1.0\n  F  F72  1  0.68080100  0.30727200  0.65591000  1.0\n  F  F73  1  0.51712300  0.17001300  0.50076800  1.0\n  F  F74  1  0.81550000  0.67838600  0.46170800  1.0\n  F  F75  1  0.78422000  0.49772100  0.78267000  1.0\n  F  F76  1  0.81479400  0.30696900  0.20983200  1.0\n  F  F77  1  0.39280500  0.56996200  0.02369400  1.0\n  F  F78  1  0.76057100  0.01822600  0.67044700  1.0\n  F  F79  1  0.45396300  0.35727600  0.96160900  1.0\n  F  F80  1  0.41959500  0.83401700  0.90253300  1.0\n  F  F81  1  0.34091800  0.70350300  0.20922100  1.0\n  F  F82  1  0.36516400  0.82311500  0.41452300  1.0\n  F  F83  1  0.89609600  0.20697300  0.70188000  1.0\n  F  F84  1  0.13177100  0.75754900  0.25437500  1.0\n  F  F85  1  0.82817200  0.29151300  0.88817000  1.0\n  F  F86  1  0.98498800  0.92030000  0.66188000  1.0\n  F  F87  1  0.56936800  0.89265300  0.57839100  1.0\n  F  F88  1  0.87467800  0.77006700  0.28418100  1.0\n  F  F89  1  0.00138700  0.30923300  0.06008500  1.0\n  F  F90  1  0.30988700  0.93141100  0.71993300  1.0\n  F  F91  1  0.15044700  0.24155500  0.81454900  1.0\n  F  F92  1  0.19742300  0.43870900  0.70449200  1.0\n  F  F93  1  0.60346600  0.65765000  0.54781600  1.0\n  F  F94  1  0.18886500  0.78927800  0.87738200  1.0\n  F  F95  1  0.02039700  0.25844400  0.32525100  1.0\n  F  F96  1  0.81751400  0.84519900  0.06671400  1.0\n  F  F97  1  0.40225600  0.60518600  0.42812100  1.0\n  F  F98  1  0.11008600  0.31355900  0.52567200  1.0\n  F  F99  1  0.18753400  0.69418100  0.68079100  1.0\n", "composition": {"Al": 25.0, "F": 75.0}, "description": "", "elements": ["Al", "F"], "formula": "AlF3", "identifiers": {"materials_project_id": "mp-1245158"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 5.5824, "density": 2.786878295914137, "energy_above_hull": 0.19570838905, "formation_energy_per_atom": -3.67233764845, "is_stable": false, "ordering": "NM", "theoretical": true, "total_magnetization": 0.0020916, "volume": 1250.9217882908724}, "record_id": "mp-1245158", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 10.551890046157085, "alpha": 91.42010775796989, "b": 10.58359625886943, "beta": 93.2250051562604, "c": 11.264191033889029, "gamma": 94.84345152102078, "matrix": [[10.537923, -0.458104, -0.291038], [-0.438495, 10.573807, -0.121809], [-0.330708, -0.163441, 11.258149]], "pbc": [true, true, true], "volume": 1250.9217882908724}, "properties": {}, "sites": [{"abc": [0.556347, 0.910763, 0.975565], "label": "Al", "properties": {"magmom": 0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [5.140749675576, 9.215920079488, 10.710198880732]}, {"abc": [0.47557, 0.205834, 0.021845], "label": "Al", "properties": {"magmom": 0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [4.9140385450199995, 1.9550181021130002, 0.08245288953899998]}, {"abc": [0.932344, 0.976171, 0.039695], "label": "Al", "properties": {"magmom": 0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [9.383795724807, 9.888245446726001, 0.05663827814400002]}, {"abc": [0.718447, 0.680112, 0.33025], "label": "Al", "properties": {"magmom": -0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [7.1634971371409994, 6.808273191646001, 3.4260645666559997]}, {"abc": [0.822943, 0.353051, 0.740344], "label": "Al", "properties": {"magmom": 0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [8.272461185592, 3.2350970913809998, 8.052390589163]}, {"abc": [0.159216, 0.239964, 0.071644], "label": "Al", "properties": {"magmom": 0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [1.548889690236, 2.45268596948, 0.7310111458719999]}, {"abc": [0.504746, 0.28044, 0.637233], "label": "Al", "properties": {"magmom": 0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [4.985264893794, 2.6299422747430006, 6.993003679409]}, {"abc": [0.458929, 0.508222, 0.888001], "label": "Al", "properties": {"magmom": 0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [4.319636623869, 5.018468359097, 9.801775778249]}, {"abc": [0.086483, 0.553503, 0.665192], "label": "Al", "properties": {"magmom": 0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [0.4486585808879999, 5.704296042017, 7.3962391633269995]}, {"abc": [0.029515, 0.862079, 0.307602], "label": "Al", "properties": {"magmom": 0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [-0.16871697597600002, 9.051661246711001, 3.349430181217]}, {"abc": [0.912824, 0.066048, 0.607836], "label": "Al", "properties": {"magmom": 0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [9.389291078904, 0.180865155364, 6.56939654342]}, {"abc": [0.667421, 0.877327, 0.712641], "label": "Al", "properties": {"magmom": 0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [6.41285152389, 8.854463386424, 7.721907363968]}, {"abc": [0.823413, 0.295335, 0.049493], "label": "Al", "properties": {"magmom": 0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [8.531192139329999, 2.73751731598, 0.28158063474800005]}, {"abc": [0.485289, 0.747855, 0.50376], "label": "Al", "properties": {"magmom": 0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [4.619409974441999, 7.603026563769001, 5.439072130562999]}, {"abc": [0.742312, 0.649737, 0.019741], "label": "Al", "properties": {"magmom": -0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [7.530991765532998, 6.52691105353, -0.07293769467999997]}, {"abc": [0.276461, 0.550264, 0.142818], "label": "Al", "properties": {"magmom": 0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [2.624805662679, 5.668395128366, 1.460378559788]}, {"abc": [0.532948, 0.152415, 0.337693], "label": "Al", "properties": {"magmom": 0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [5.437653994934999, 1.3122683017, 3.6281244714980003]}, {"abc": [0.119446, 0.409996, 0.391908], "label": "Al", "properties": {"magmom": 0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [0.9493244437739998, 4.21644604896, 4.32745413058]}, {"abc": [0.065183, 0.706289, 0.946454], "label": "Al", "properties": {"magmom": 0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [0.06418933042199998, 7.283613590977, 10.550317066891001]}, {"abc": [0.172351, 0.264688, 0.667916], "label": "Al", "properties": {"magmom": 0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [1.479272037885, 2.610640285756, 7.437095776553999]}, {"abc": [0.856778, 0.28416, 0.365056], "label": "Al", "properties": {"magmom": 0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [8.783330913246, 2.5524944505120004, 3.8258866403400003]}, {"abc": [0.317951, 0.782005, 0.766351], "label": "Al", "properties": {"magmom": 0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [2.7541994667899994, 7.997862144340001, 8.439902674116]}, {"abc": [0.454207, 0.458087, 0.384746], "label": "Al", "properties": {"magmom": 0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [4.4582909528279995, 4.572766212695001, 4.1435371789049995]}, {"abc": [0.909889, 0.793297, 0.563911], "label": "Al", "properties": {"magmom": 0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [9.053993573543998, 7.8791794034719995, 5.987151071684]}, {"abc": [0.304764, 0.868428, 0.270307], "label": "Al", "properties": {"magmom": 0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [2.7413855419559994, 8.998797211553, 2.848676230459]}, {"abc": [0.037222, 0.81663, 0.459072], "label": "F", "properties": {"magmom": -0.0}, "species": [{"element": "F", "occu": 1.0}], "xyz": [-0.11766438492000009, 8.54280527657, 5.0579950776219995]}, {"abc": [0.057337, 0.583392, 0.831671], "label": "F", "properties": {"magmom": -0.0}, "species": [{"element": "F", "occu": 1.0}], "xyz": [0.0733581629429999, 6.006478964385, 9.275326395045001]}, {"abc": [0.588977, 0.74866, 0.771678], "label": "F", "properties": {"magmom": -0.0}, "species": [{"element": "F", "occu": 1.0}], "xyz": [5.623110520047, 7.520249805014, 8.425057689955999]}, {"abc": [0.363668, 0.616577, 0.816997], "label": "F", "properties": {"magmom": -0.0}, "species": [{"element": "F", "occu": 1.0}], "xyz": [3.2917520060729997, 6.21943762649, 9.016928123376]}, {"abc": [0.647566, 0.256503, 0.028668], "label": "F", "properties": {"magmom": 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[8.222221194404998, 8.551560866263001, 0.4101956678629999]}, {"abc": [0.402256, 0.605186, 0.428121], "label": "F", "properties": {"magmom": -0.0}, "species": [{"element": "F", "occu": 1.0}], "xyz": [3.8319886795499998, 6.144872356117001, 4.6290611248269995]}, {"abc": [0.110086, 0.313559, 0.525672], "label": "F", "properties": {"magmom": -0.0}, "species": [{"element": "F", "occu": 1.0}], "xyz": [0.848739801897, 3.179165154817, 5.847860183629]}, {"abc": [0.187534, 0.694181, 0.680791], "label": "F", "properties": {"magmom": -0.0}, "species": [{"element": "F", "occu": 1.0}], "xyz": [1.446680924259, 7.142956679700001, 7.525309502138]}], "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_AlF3\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   9.46442348\n_cell_length_b   3.63785442\n_cell_length_c   5.90074896\n_cell_angle_alpha   90.61115663\n_cell_angle_beta   149.76315030\n_cell_angle_gamma   88.85936181\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   AlF3\n_chemical_formula_sum   'Al2 F6'\n_cell_volume   102.27953987\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  Al  Al0  1  0.55511600  0.30589800  0.03518600  1.0\n  Al  Al1  1  0.83041400  0.30551600  0.84712800  1.0\n  F  F2  1  0.19322100  0.30575300  0.44071900  1.0\n  F  F3  1  0.69402600  0.30582700  0.94325900  1.0\n  F  F4  1  0.83598800  0.80547900  0.85950000  1.0\n  F  F5  1  0.54885300  0.80597100  0.02216000  1.0\n  F  F6  1  0.91172700  0.29366600  0.65465600  1.0\n  F  F7  1  0.47351800  0.31761900  0.22739100  1.0\n", "composition": {"Al": 2.0, "F": 6.0}, "description": "", "elements": ["Al", "F"], "formula": "AlF3", "identifiers": {"materials_project_id": "mp-1251148"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 7.4507, "density": 2.7267754907682615, "energy_above_hull": 0.03615084750000008, "formation_energy_per_atom": -3.83189519, "is_stable": false, "ordering": "NM", "theoretical": true, "total_magnetization": 0.0003371, "volume": 102.27953987342649}, "record_id": "mp-1251148", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 9.464423481357331, "alpha": 90.6111566283779, "b": 3.6378544221456965, "beta": 149.7631502988911, "c": 5.900748956436208, "gamma": 88.85936181265309, "matrix": [[7.03141, 1.440388, 6.169268], [-2.12606, 2.138362, 2.035009], [-4.696197, -3.120493, -1.739855]], "pbc": [true, true, true], "volume": 102.27953987342647}, "properties": {}, "sites": [{"abc": [0.555116, 0.305898, 0.035186], "label": "Al", "properties": {"magmom": -0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [3.0876503040380006, 1.343905417386, 3.9859460201400005]}, {"abc": [0.830414, 0.305516, 0.847128], "label": "Al", "properties": {"magmom": -0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [1.2111559845639999, -0.7940348286800001, 4.270894440156]}, {"abc": [0.193221, 0.305753, 0.440719], "label": "F", "properties": {"magmom": -0.0}, "species": [{"element": "F", "occu": 1.0}], "xyz": [-1.3611363972129997, -0.4431367481330003, 1.04745508326]}, {"abc": [0.694026, 0.305827, 0.943259], "label": "F", "properties": {"magmom": -0.0}, "species": [{"element": "F", "occu": 1.0}], "xyz": [-0.19995528098299964, -1.2897975492249998, 3.262859202966]}, {"abc": [0.835988, 0.805479, 0.8595], "label": "F", "properties": {"magmom": -0.0}, "species": [{"element": "F", "occu": 1.0}], "xyz": [0.12929637884000034, 0.24448903524199972, 5.301185658594999]}, {"abc": [0.548853, 0.805971, 0.02216], "label": "F", "properties": {"magmom": -0.0}, "species": [{"element": "F", "occu": 1.0}], "xyz": [2.0416000429500007, 2.444868909586, 4.987624301543001]}, {"abc": [0.911727, 0.293666, 0.654656], "label": "F", "properties": {"magmom": -0.0}, "species": [{"element": "F", "occu": 1.0}], "xyz": [2.711981265878, -0.1016446202400001, 5.0832946439499995]}, {"abc": [0.473518, 0.317619, 0.227391], "label": "F", "properties": {"magmom": -0.0}, "species": [{"element": "F", "occu": 1.0}], "xyz": [1.5863492172129998, 0.6516620212989999, 3.17198960009]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Monoclinic", "hall": "-P 2y", "number": 10, "point_group": "2/m", "symbol": "P2/m", "symprec": 0.1, "version": "2.7.0"}}}
{"cif": "# generated using pymatgen\ndata_AlF3\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   9.44016710\n_cell_length_b   3.59300240\n_cell_length_c   5.85082937\n_cell_angle_alpha   89.99205631\n_cell_angle_beta   150.15035527\n_cell_angle_gamma   90.00116715\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   AlF3\n_chemical_formula_sum   'Al2 F6'\n_cell_volume   98.77445502\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  Al  Al0  1  0.55750175  0.30586045  0.03655937  1.0\n  Al  Al1  1  0.82822637  0.30556600  0.84584703  1.0\n  F  F2  1  0.19282943  0.30583288  0.44125531  1.0\n  F  F3  1  0.69286535  0.30583022  0.94123814  1.0\n  F  F4  1  0.83191341  0.80566118  0.85655942  1.0\n  F  F5  1  0.55371737  0.80580430  0.02598636  1.0\n  F  F6  1  0.91306454  0.30499833  0.66025678  1.0\n  F  F7  1  0.47274277  0.30617365  0.22229659  1.0\n", "composition": {"Al": 2.0, "F": 6.0}, "description": "", "elements": ["Al", "F"], "formula": "AlF3", "identifiers": {"materials_project_id": "mp-1252764"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 8.689900000000002, "density": 2.823537142916957, "energy_above_hull": 0.05417488999999964, "formation_energy_per_atom": -3.8138711475000004, "is_stable": false, "ordering": "Unknown", "theoretical": true, "total_magnetization": 0.0, "volume": 98.77445502480398}, "record_id": "mp-1252764", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 9.440167101081723, "alpha": 89.99205630806155, "b": 3.593002403228404, "beta": 150.15035527292176, "c": 5.850829370094698, "gamma": 90.00116714809455, "matrix": [[7.06149832, 1.36817664, 6.11392583], [-2.11979014, 2.12768814, 1.97207992], [-4.68158087, -3.04338266, -1.74723406]], "pbc": [true, true, true], "volume": 98.77445502480397}, "properties": {}, "sites": [{"abc": [0.55750175, 0.30586045, 0.03655937], "label": "Al", "properties": {}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [3.1172820576848452, 1.302272370350659, 3.947827824886225]}, {"abc": [0.82822637, 0.305566, 0.84584703], "label": "Al", "properties": {}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [1.2408820518211412, -0.7909270578612628, 4.188422429099015]}, {"abc": [0.19282943, 0.30583288, 0.44125531], "label": "F", "properties": {}, "species": [{"element": "F", "occu": 1.0}], "xyz": [-1.3524092456021655, -0.42836704585836627, 1.0110954075970877]}, {"abc": [0.69286535, 0.30583022, 0.94123814], "label": "F", "properties": {}, "species": [{"element": "F", "occu": 1.0}], "xyz": [-0.16211085019719995, -1.2658743157236372, 3.194685659089125]}, {"abc": [0.83191341, 0.80566118, 0.85655942], "label": "F", "properties": {}, "species": [{"element": "F", "occu": 1.0}], "xyz": [0.15667032686541038, 0.24556214552149047, 5.178475328086041]}, {"abc": [0.55371737, 0.8058043, 0.02598636], "label": "F", "properties": {}, "species": [{"element": "F", "occu": 1.0}], "xyz": [2.080281022243283, 2.392996985646721, 4.9290931571549015]}, {"abc": [0.91306454, 0.30499833, 0.66025678], "label": "F", "properties": {}, "species": [{"element": "F", "occu": 1.0}], "xyz": [2.7100257520753086, -0.1112391314982828, 5.0302668234276755]}, {"abc": [0.47274277, 0.30617365, 0.22229659], "label": "F", "properties": {}, "species": [{"element": "F", "occu": 1.0}], "xyz": [1.648548928539102, 0.6217040711452744, 3.105708966177002]}], "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"}}}