raw/materials_project/materials_project-part-104.jsonl

{"cif": "# generated using pymatgen\ndata_Mg16Al12O\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   9.04976306\n_cell_length_b   9.04976306\n_cell_length_c   9.04976260\n_cell_angle_alpha   108.64947640\n_cell_angle_beta   108.64947640\n_cell_angle_gamma   108.64947812\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   Mg16Al12O\n_chemical_formula_sum   'Mg16 Al12 O1'\n_cell_volume   587.26175683\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  Mg  Mg0  1  0.46334600  0.46334600  0.69523900  1.0\n  Mg  Mg1  1  0.00632100  0.00632100  0.33553400  1.0\n  Mg  Mg2  1  0.70128400  0.70128400  0.29033000  1.0\n  Mg  Mg3  1  0.80549600  0.80549600  0.80549600  1.0\n  Mg  Mg4  1  0.69523900  0.46334600  0.46334600  1.0\n  Mg  Mg5  1  0.59356900  0.33048300  0.00298600  1.0\n  Mg  Mg6  1  0.33048300  0.00298600  0.59356900  1.0\n  Mg  Mg7  1  0.33553400  0.00632100  0.00632100  1.0\n  Mg  Mg8  1  0.00298600  0.59356900  0.33048300  1.0\n  Mg  Mg9  1  0.70128400  0.29033000  0.70128400  1.0\n  Mg  Mg10  1  0.29033000  0.70128400  0.70128400  1.0\n  Mg  Mg11  1  0.59356900  0.00298600  0.33048300  1.0\n  Mg  Mg12  1  0.00632100  0.33553400  0.00632100  1.0\n  Mg  Mg13  1  0.00298600  0.33048300  0.59356900  1.0\n  Mg  Mg14  1  0.33048300  0.59356900  0.00298600  1.0\n  Mg  Mg15  1  0.46334600  0.69523900  0.46334600  1.0\n  Al  Al16  1  0.20368200  0.20368200  0.80206800  1.0\n  Al  Al17  1  0.35376500  0.35376500  0.16105100  1.0\n  Al  Al18  1  0.02635000  0.83576200  0.64049000  1.0\n  Al  Al19  1  0.35376500  0.16105100  0.35376500  1.0\n  Al  Al20  1  0.83576200  0.64049000  0.02635000  1.0\n  Al  Al21  1  0.02635000  0.64049000  0.83576200  1.0\n  Al  Al22  1  0.20368200  0.80206800  0.20368200  1.0\n  Al  Al23  1  0.80206800  0.20368200  0.20368200  1.0\n  Al  Al24  1  0.64049000  0.02635000  0.83576200  1.0\n  Al  Al25  1  0.64049000  0.83576200  0.02635000  1.0\n  Al  Al26  1  0.16105100  0.35376500  0.35376500  1.0\n  Al  Al27  1  0.83576200  0.02635000  0.64049000  1.0\n  O  O28  1  0.59422400  0.59422400  0.59422400  1.0\n", "composition": {"Al": 12.0, "Mg": 16.0, "O": 1.0}, "description": "", "elements": ["Al", "Mg", "O"], "formula": "Mg16Al12O", "identifiers": {"materials_project_id": "mp-1185669"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 2.0603501515952707, "energy_above_hull": 0.10416750517241358, "formation_energy_per_atom": -0.11434818017241355, "is_stable": false, "ordering": "NM", "theoretical": true, "total_magnetization": 0.0039225, "volume": 587.261756834159}, "record_id": "mp-1185669", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 9.049763061425697, "alpha": 108.64947639522128, "b": 9.049763061425697, "beta": 108.64947639522128, "c": 9.049762604757762, "gamma": 108.64947811515927, "matrix": [[5.277736, -7.351443, 0.0], [5.277736, 7.351443, 0.0], [-4.962206, 0.0, 7.568006]], "pbc": [true, true, true], "volume": 587.261756834159}, "properties": {}, "sites": [{"abc": [0.463346, 0.463346, 0.695239], "label": "Mg", "properties": {"magmom": -0.0}, "species": [{"element": "Mg", "occu": 1.0}], "xyz": [1.440916592078, 0.0, 5.2615729234340005]}, {"abc": [0.006321, 0.006321, 0.335534], "label": "Mg", "properties": {"magmom": -0.0}, "species": [{"element": "Mg", "occu": 1.0}], "xyz": [-1.598267689492, 0.0, 2.5393233252039997]}, {"abc": [0.701284, 0.701284, 0.29033], "label": "Mg", "properties": {"magmom": -0.0}, "species": [{"element": "Mg", "occu": 1.0}], "xyz": [5.9617063580680005, 0.0, 2.1972191819799995]}, {"abc": [0.805496, 0.805496, 0.805496], "label": "Mg", "properties": {"magmom": -0.0}, "species": [{"element": "Mg", "occu": 1.0}], "xyz": [4.505353389935999, 0.0, 6.095998560976]}, {"abc": [0.695239, 0.463346, 0.463346], "label": "Mg", "properties": {"magmom": -0.0}, "species": [{"element": "Mg", "occu": 1.0}], "xyz": [3.815487462284, -1.7047481715990003, 3.506605308076]}, {"abc": [0.593569, 0.330483, 0.002986], "label": "Mg", "properties": {"magmom": -0.0}, "species": [{"element": "Mg", "occu": 1.0}], "xyz": [4.862085359156, -1.934061733098, 0.022598065916]}, {"abc": [0.330483, 0.002986, 0.593569], "label": "Mg", "properties": {"magmom": -0.0}, "species": [{"element": "Mg", "occu": 1.0}], "xyz": [-1.1854503070300002, -2.4075755281710003, 4.492133753414]}, {"abc": [0.335534, 0.006321, 0.006321], "label": "Mg", "properties": {"magmom": -0.0}, "species": [{"element": "Mg", "occu": 1.0}], "xyz": [1.772854336154, -2.4201906043589996, 0.047837365926]}, {"abc": [0.002986, 0.593569, 0.330483], "label": "Mg", "properties": {"magmom": -0.0}, "species": [{"element": "Mg", "occu": 1.0}], "xyz": [1.5085350739819996, 4.341637261269, 2.501097326898]}, {"abc": [0.701284, 0.29033, 0.701284], "label": "Mg", "properties": {"magmom": -0.0}, "species": [{"element": "Mg", "occu": 1.0}], "xyz": [1.7535612334000001, -3.0211049066220004, 5.307321519704]}, {"abc": [0.29033, 0.701284, 0.701284], "label": "Mg", "properties": {"magmom": -0.0}, "species": [{"element": "Mg", "occu": 1.0}], "xyz": [1.7535612334000001, 3.0211049066220004, 5.307321519704]}, {"abc": [0.593569, 0.002986, 0.330483], "label": "Mg", "properties": {"magmom": -0.0}, "species": [{"element": "Mg", "occu": 1.0}], "xyz": [1.5085350739819996, -4.341637261269, 2.501097326898]}, {"abc": [0.006321, 0.335534, 0.006321], "label": "Mg", "properties": {"magmom": -0.0}, "species": [{"element": "Mg", "occu": 1.0}], "xyz": [1.772854336154, 2.4201906043589996, 0.047837365926]}, {"abc": [0.002986, 0.330483, 0.593569], "label": "Mg", "properties": {"magmom": -0.0}, "species": [{"element": "Mg", "occu": 1.0}], "xyz": [-1.1854503070300002, 2.4075755281710003, 4.492133753414]}, {"abc": [0.330483, 0.593569, 0.002986], "label": "Mg", "properties": {"magmom": -0.0}, "species": [{"element": "Mg", "occu": 1.0}], "xyz": [4.862085359156, 1.934061733098, 0.022598065916]}, {"abc": [0.463346, 0.695239, 0.463346], "label": "Mg", "properties": {"magmom": -0.0}, "species": [{"element": "Mg", "occu": 1.0}], "xyz": [3.815487462284, 1.7047481715990003, 3.506605308076]}, {"abc": [0.203682, 0.203682, 0.802068], "label": "Al", "properties": {"magmom": -0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [-1.830066994104, 0.0, 6.0700554364079995]}, {"abc": [0.353765, 0.353765, 0.161051], "label": "Al", "properties": {"magmom": -0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [2.934988313574, 0.0, 1.2188349343059999]}, {"abc": [0.02635, 0.835762, 0.64049], "label": "Al", "properties": {"magmom": -0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [1.371756217492, 5.950346181516, 4.84723216294]}, {"abc": [0.353765, 0.161051, 0.353765], "label": "Al", "properties": {"magmom": -0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [0.9616081309860001, -1.4167259863019999, 2.67729564259]}, {"abc": [0.835762, 0.64049, 0.02635], "label": "Al", "properties": {"magmom": -0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [7.660514197372, -1.4355309774960006, 0.19941695809999999]}, {"abc": [0.02635, 0.64049, 0.835762], "label": "Al", "properties": {"magmom": -0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [-0.6278177367320001, 4.51481520402, 6.325051830572]}, {"abc": [0.203682, 0.802068, 0.203682], "label": "Al", "properties": {"magmom": -0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [4.297370939508, 4.399000570998, 1.541466598092]}, {"abc": [0.802068, 0.203682, 0.203682], "label": "Al", "properties": {"magmom": -0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [4.297370939508, -4.399000570998, 1.541466598092]}, {"abc": [0.64049, 0.02635, 0.835762], "label": "Al", "properties": {"magmom": -0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [-0.6278177367320001, -4.51481520402, 6.325051830572]}, {"abc": [0.64049, 0.835762, 0.02635], "label": "Al", "properties": {"magmom": -0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [7.660514197372, 1.4355309774960006, 0.19941695809999999]}, {"abc": [0.161051, 0.353765, 0.353765], "label": "Al", "properties": {"magmom": -0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [0.9616081309860001, 1.4167259863019999, 2.67729564259]}, {"abc": [0.835762, 0.02635, 0.64049], "label": "Al", "properties": {"magmom": -0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [1.371756217492, -5.950346181516, 4.84723216294]}, {"abc": [0.594224, 0.594224, 0.594224], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [3.3236528955839995, 0.0, 4.497090797344]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Trigonal", "hall": "R 3 -2\"", "number": 160, "point_group": "3m", "symbol": "R3m", "symprec": 0.1, "version": "2.7.0"}}}
{"cif": "# generated using pymatgen\ndata_Mg16Al12O\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   9.17802465\n_cell_length_b   9.17802465\n_cell_length_c   9.17802465\n_cell_angle_alpha   109.47122063\n_cell_angle_beta   109.47122063\n_cell_angle_gamma   109.47122063\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   Mg16Al12O\n_chemical_formula_sum   'Mg16 Al12 O1'\n_cell_volume   595.14908193\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  Mg  Mg0  1  0.78330200  0.00000000  0.00000000  1.0\n  Mg  Mg1  1  0.21669800  0.21669800  0.21669800  1.0\n  Mg  Mg2  1  0.72335400  0.30052700  0.30052700  1.0\n  Mg  Mg3  1  0.27664600  0.57717400  0.57717400  1.0\n  Mg  Mg4  1  0.00000000  0.00000000  0.78330200  1.0\n  Mg  Mg5  1  0.00000000  0.69947300  0.42282600  1.0\n  Mg  Mg6  1  0.57717400  0.57717400  0.27664600  1.0\n  Mg  Mg7  1  0.42282600  0.00000000  0.69947300  1.0\n  Mg  Mg8  1  0.69947300  0.42282600  0.00000000  1.0\n  Mg  Mg9  1  0.30052700  0.72335400  0.30052700  1.0\n  Mg  Mg10  1  0.30052700  0.30052700  0.72335400  1.0\n  Mg  Mg11  1  0.69947300  0.00000000  0.42282600  1.0\n  Mg  Mg12  1  0.42282600  0.69947300  0.00000000  1.0\n  Mg  Mg13  1  0.57717400  0.27664600  0.57717400  1.0\n  Mg  Mg14  1  0.00000000  0.42282600  0.69947300  1.0\n  Mg  Mg15  1  0.00000000  0.78330200  0.00000000  1.0\n  Al  Al16  1  0.19686200  0.80834600  0.80834600  1.0\n  Al  Al17  1  0.80313800  0.61148400  0.61148400  1.0\n  Al  Al18  1  0.61148400  0.80313800  0.61148400  1.0\n  Al  Al19  1  0.38851600  0.19165400  0.00000000  1.0\n  Al  Al20  1  0.00000000  0.38851600  0.19165400  1.0\n  Al  Al21  1  0.80834600  0.19686200  0.80834600  1.0\n  Al  Al22  1  0.19165400  0.38851600  0.00000000  1.0\n  Al  Al23  1  0.19165400  0.00000000  0.38851600  1.0\n  Al  Al24  1  0.80834600  0.80834600  0.19686200  1.0\n  Al  Al25  1  0.00000000  0.19165400  0.38851600  1.0\n  Al  Al26  1  0.38851600  0.00000000  0.19165400  1.0\n  Al  Al27  1  0.61148400  0.61148400  0.80313800  1.0\n  O  O28  1  0.00000000  0.00000000  0.00000000  1.0\n", "composition": {"Al": 12.0, "Mg": 16.0, "O": 1.0}, "description": "", "elements": ["Al", "Mg", "O"], "formula": "Mg16Al12O", "identifiers": {"materials_project_id": "mp-1185684"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 2.033044973860615, "energy_above_hull": 0.10098173551724132, "formation_energy_per_atom": -0.11753394982758597, "is_stable": false, "ordering": "NM", "theoretical": true, "total_magnetization": 0.0083899, "volume": 595.1490819318782}, "record_id": "mp-1185684", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 9.178024646004989, "alpha": 109.47122063449069, "b": 9.178024646004989, "beta": 109.47122063449069, "c": 9.178024646004989, "gamma": 109.47122063449069, "matrix": [[-5.298935, 5.298935, 5.298935], [5.298935, -5.298935, 5.298935], [5.298935, 5.298935, -5.298935]], "pbc": [true, true, true], "volume": 595.1490819318782}, "properties": {}, "sites": [{"abc": [0.783302, 0.0, 0.0], "label": "Mg", "properties": {"magmom": 0.0}, "species": [{"element": "Mg", "occu": 1.0}], "xyz": [-4.150666383370001, 4.150666383370001, 4.150666383370001]}, {"abc": [0.216698, 0.216698, 0.216698], "label": "Mg", "properties": {"magmom": 0.0}, "species": [{"element": "Mg", "occu": 1.0}], "xyz": [1.14826861663, 1.14826861663, 1.14826861663]}, {"abc": [0.723354, 0.300527, 0.300527], "label": "Mg", "properties": {"magmom": 0.0}, "species": [{"element": "Mg", "occu": 1.0}], "xyz": [-0.648059750500001, 3.833005827990001, 3.83300582799]}, {"abc": [0.276646, 0.577174, 0.577174], "label": "Mg", "properties": {"magmom": 0.0}, "species": [{"element": "Mg", "occu": 1.0}], "xyz": [4.65088584737, 1.46592917201, 1.4659291720099996]}, {"abc": [0.0, 0.0, 0.783302], "label": "Mg", "properties": {"magmom": 0.0}, "species": [{"element": "Mg", "occu": 1.0}], "xyz": [4.150666383370001, 4.150666383370001, -4.150666383370001]}, {"abc": [0.0, 0.699473, 0.422826], "label": "Mg", "properties": {"magmom": 0.0}, "species": [{"element": "Mg", "occu": 1.0}], "xyz": [5.946989451565, -1.4659344709450002, 1.4659344709450002]}, {"abc": [0.577174, 0.577174, 0.276646], "label": "Mg", "properties": {"magmom": 0.0}, "species": [{"element": "Mg", "occu": 1.0}], "xyz": [1.46592917201, 1.46592917201, 4.65088584737]}, {"abc": [0.422826, 0.0, 0.699473], "label": "Mg", "properties": {"magmom": 0.0}, "species": [{"element": "Mg", "occu": 1.0}], "xyz": [1.4659344709450002, 5.946989451565, -1.4659344709450002]}, {"abc": [0.699473, 0.422826, 0.0], "label": "Mg", "properties": {"magmom": -0.0}, "species": [{"element": "Mg", "occu": 1.0}], "xyz": [-1.4659344709450002, 1.4659344709450002, 5.946989451565]}, {"abc": [0.300527, 0.723354, 0.300527], "label": "Mg", "properties": {"magmom": 0.0}, "species": [{"element": "Mg", "occu": 1.0}], "xyz": [3.833005827990001, -0.648059750500001, 3.83300582799]}, {"abc": [0.300527, 0.300527, 0.723354], "label": "Mg", "properties": {"magmom": 0.0}, "species": [{"element": "Mg", "occu": 1.0}], "xyz": [3.8330058279900006, 3.8330058279900006, -0.6480597505000008]}, {"abc": [0.699473, 0.0, 0.422826], "label": "Mg", "properties": {"magmom": 0.0}, "species": [{"element": "Mg", "occu": 1.0}], "xyz": [-1.4659344709450002, 5.946989451565, 1.4659344709450002]}, {"abc": [0.422826, 0.699473, 0.0], "label": "Mg", "properties": {"magmom": -0.0}, "species": [{"element": "Mg", "occu": 1.0}], "xyz": [1.4659344709450002, -1.4659344709450002, 5.946989451565]}, {"abc": [0.577174, 0.276646, 0.577174], "label": "Mg", "properties": {"magmom": 0.0}, "species": [{"element": "Mg", "occu": 1.0}], "xyz": [1.46592917201, 4.65088584737, 1.4659291720099996]}, {"abc": [0.0, 0.422826, 0.699473], "label": "Mg", "properties": {"magmom": -0.0}, "species": [{"element": "Mg", "occu": 1.0}], "xyz": [5.946989451565, 1.4659344709450002, -1.4659344709450002]}, {"abc": [0.0, 0.783302, 0.0], "label": "Mg", "properties": {"magmom": -0.0}, "species": [{"element": "Mg", "occu": 1.0}], "xyz": [4.150666383370001, -4.150666383370001, 4.150666383370001]}, {"abc": [0.196862, 0.808346, 0.808346], "label": "Al", "properties": {"magmom": -0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [7.52358688105, 1.0431589419699998, 1.0431589419699998]}, {"abc": [0.803138, 0.611484, 0.611484], "label": "Al", "properties": {"magmom": -0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [2.22465188105, 4.25577605803, 4.25577605803]}, {"abc": [0.611484, 0.803138, 0.611484], "label": "Al", "properties": {"magmom": 0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [4.25577605803, 2.22465188105, 4.25577605803]}, {"abc": [0.388516, 0.191654, 0.0], "label": "Al", "properties": {"magmom": -0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [-1.04315894197, 1.04315894197, 3.0742831189500004]}, {"abc": [0.0, 0.388516, 0.191654], "label": "Al", "properties": {"magmom": -0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [3.0742831189500004, -1.04315894197, 1.04315894197]}, {"abc": [0.808346, 0.196862, 0.808346], "label": "Al", "properties": {"magmom": 0.001}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [1.0431589419699998, 7.52358688105, 1.0431589419699998]}, {"abc": [0.191654, 0.388516, 0.0], "label": "Al", "properties": {"magmom": -0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [1.04315894197, -1.04315894197, 3.0742831189500004]}, {"abc": [0.191654, 0.0, 0.388516], "label": "Al", "properties": {"magmom": 0.001}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [1.04315894197, 3.0742831189500004, -1.04315894197]}, {"abc": [0.808346, 0.808346, 0.196862], "label": "Al", "properties": {"magmom": -0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [1.04315894197, 1.04315894197, 7.52358688105]}, {"abc": [0.0, 0.191654, 0.388516], "label": "Al", "properties": {"magmom": -0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [3.0742831189500004, 1.04315894197, -1.04315894197]}, {"abc": [0.388516, 0.0, 0.191654], "label": "Al", "properties": {"magmom": 0.001}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [-1.04315894197, 3.0742831189500004, 1.04315894197]}, {"abc": [0.611484, 0.611484, 0.803138], "label": "Al", "properties": {"magmom": -0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [4.25577605803, 4.25577605803, 2.22465188105]}, {"abc": [0.0, 0.0, 0.0], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 0.0, 0.0]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Cubic", "hall": "I -4 2 3", "number": 217, "point_group": "-43m", "symbol": "I-43m", "symprec": 0.1, "version": "2.7.0"}}}
{"cif": "# generated using pymatgen\ndata_Mg2Al2O5\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   3.60136700\n_cell_length_b   3.60136700\n_cell_length_c   7.01013400\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   Mg2Al2O5\n_chemical_formula_sum   'Mg2 Al2 O5'\n_cell_volume   90.92034628\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  Mg  Mg0  1  0.00000000  0.00000000  0.00000000  1.0\n  Mg  Mg1  1  0.00000000  0.00000000  0.50000000  1.0\n  Al  Al2  1  0.50000000  0.50000000  0.24410900  1.0\n  Al  Al3  1  0.50000000  0.50000000  0.75589100  1.0\n  O  O4  1  0.50000000  0.00000000  0.19636900  1.0\n  O  O5  1  0.50000000  0.00000000  0.80363100  1.0\n  O  O6  1  0.00000000  0.50000000  0.19636900  1.0\n  O  O7  1  0.00000000  0.50000000  0.80363100  1.0\n  O  O8  1  0.50000000  0.50000000  0.50000000  1.0\n", "composition": {"Al": 2.0, "Mg": 2.0, "O": 5.0}, "description": "", "elements": ["Al", "Mg", "O"], "formula": "Mg2Al2O5", "identifiers": {"materials_project_id": "mp-1185757"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 1.2961999999999998, "density": 3.334399377053619, "energy_above_hull": 0.3963054327777735, "formation_energy_per_atom": -2.8999865650000007, "is_stable": false, "ordering": "NM", "theoretical": true, "total_magnetization": 0.0002516, "volume": 90.9203462826419}, "record_id": "mp-1185757", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 3.601367, "alpha": 90.0, "b": 3.601367, "beta": 90.0, "c": 7.010134, "gamma": 90.0, "matrix": [[3.601367, 0.0, 0.0], [0.0, 3.601367, 0.0], [0.0, 0.0, 7.010134]], "pbc": [true, true, true], "volume": 90.9203462826419}, "properties": {}, "sites": [{"abc": [0.0, 0.0, 0.0], "label": "Mg", "properties": {"magmom": 0.0}, "species": [{"element": "Mg", "occu": 1.0}], "xyz": [0.0, 0.0, 0.0]}, {"abc": [0.0, 0.0, 0.5], "label": "Mg", "properties": {"magmom": 0.0}, "species": [{"element": "Mg", "occu": 1.0}], "xyz": [0.0, 0.0, 3.505067]}, {"abc": [0.5, 0.5, 0.244109], "label": "Al", "properties": {"magmom": 0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [1.8006835, 1.8006835, 1.711236800606]}, {"abc": [0.5, 0.5, 0.755891], "label": "Al", "properties": {"magmom": 0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [1.8006835, 1.8006835, 5.298897199394]}, {"abc": [0.5, 0.0, 0.196369], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.8006835, 0.0, 1.376573003446]}, {"abc": [0.5, 0.0, 0.803631], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.8006835, 0.0, 5.6335609965539994]}, {"abc": [0.0, 0.5, 0.196369], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 1.8006835, 1.376573003446]}, {"abc": [0.0, 0.5, 0.803631], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 1.8006835, 5.6335609965539994]}, {"abc": [0.5, 0.5, 0.5], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.8006835, 1.8006835, 3.505067]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Tetragonal", "hall": "-P 4 2", "number": 123, "point_group": "4/mmm", "symbol": "P4/mmm", "symprec": 0.1, "version": "2.7.0"}}}
{"cif": "# generated using pymatgen\ndata_Mg2AlO6\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   5.37389000\n_cell_length_b   5.37699266\n_cell_length_c   10.42020249\n_cell_angle_alpha   89.43047779\n_cell_angle_beta   103.47041629\n_cell_angle_gamma   115.87455846\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   Mg2AlO6\n_chemical_formula_sum   'Mg2 Al1 O6'\n_cell_volume   262.00723456\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  Mg  Mg0  1  0.32952700  0.17002900  0.49997800  1.0\n  Mg  Mg1  1  0.67047300  0.82997100  0.50002200  1.0\n  Al  Al2  1  0.00000000  0.50000000  0.50000000  1.0\n  O  O3  1  0.37105900  0.55016100  0.58637000  1.0\n  O  O4  1  0.75464100  0.22710800  0.58380600  1.0\n  O  O5  1  0.07871300  0.84231400  0.58663700  1.0\n  O  O6  1  0.62894100  0.44983900  0.41363000  1.0\n  O  O7  1  0.92128700  0.15768600  0.41336300  1.0\n  O  O8  1  0.24535900  0.77289200  0.41619400  1.0\n", "composition": {"Al": 1.0, "Mg": 2.0, "O": 6.0}, "description": "", "elements": ["Al", "Mg", "O"], "formula": "Mg2AlO6", "identifiers": {"materials_project_id": "mp-1222192"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.16110000000000024, "density": 1.087483237930904, "energy_above_hull": 0.49319342444444114, "formation_energy_per_atom": -1.8301323900000004, "is_stable": false, "ordering": "FM", "theoretical": true, "total_magnetization": 5.0000099, "volume": 262.0072345601061}, "record_id": "mp-1222192", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 5.37389, "alpha": 89.43047778590808, "b": 5.376992657312078, "beta": 103.47041629183693, "c": 10.420202489501872, "gamma": 115.87455846156227, "matrix": [[5.37389, 0.0, 0.0], [-2.346532, -4.837958, 0.0], [-2.427316, 1.062194, -10.077723]], "pbc": [true, true, true], "volume": 262.0072345601061}, "properties": {}, "sites": [{"abc": [0.329527, 0.170029, 0.499978], "label": "Mg", "properties": {"magmom": -0.011}, "species": [{"element": "Mg", "occu": 1.0}], "xyz": [0.15825876155400054, -0.2915195290500001, -5.038639790094]}, {"abc": [0.670473, 0.829971, 0.500022], "label": "Mg", "properties": {"magmom": -0.011}, "species": [{"element": "Mg", "occu": 1.0}], "xyz": [0.44178323844600054, -3.4842444709500007, -5.039083209906]}, {"abc": [0.0, 0.5, 0.5], "label": "Al", "properties": {"magmom": -0.024}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [-2.3869239999999996, -1.8878820000000003, -5.0388615]}, {"abc": [0.371059, 0.550161, 0.58637], "label": "O", "properties": {"magmom": 0.667}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-0.7202454250619994, -2.0388171154580004, -5.9092744355099995]}, {"abc": [0.754641, 0.227108, 0.583806], "label": "O", "properties": {"magmom": 0.753}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.1053598893380006, -0.4786237351, -5.8834351537380005]}, {"abc": [0.078713, 0.842314, 0.586637], "label": "O", "properties": {"magmom": 0.665}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-2.9774751277699996, -3.4519574532340003, -5.911965187551]}, {"abc": [0.628941, 0.449839, 0.41363], "label": "O", "properties": {"magmom": 0.667}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.3202874250620003, -1.736946884542, -4.16844856449]}, {"abc": [0.921287, 0.157686, 0.413363], "label": "O", "properties": {"magmom": 0.665}, "species": [{"element": "O", "occu": 1.0}], "xyz": [3.57751712777, -0.32380654676600007, -4.165757812449]}, {"abc": [0.245359, 0.772892, 0.416194], "label": "O", "properties": {"magmom": 0.753}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-1.5053178893379997, -3.2971402649000003, -4.194287846262]}], "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_Mg3Al14O24\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   9.80858368\n_cell_length_b   9.80858368\n_cell_length_c   8.10599317\n_cell_angle_alpha   66.50865455\n_cell_angle_beta   66.50865455\n_cell_angle_gamma   34.01790589\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   Mg3Al14O24\n_chemical_formula_sum   'Mg3 Al14 O24'\n_cell_volume   396.58392137\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  Mg  Mg0  1  0.41981500  0.41981500  0.45650000  1.0\n  Mg  Mg1  1  0.08573700  0.08573700  0.79425300  1.0\n  Mg  Mg2  1  0.91338500  0.91338500  0.21116400  1.0\n  Al  Al3  1  0.32950100  0.32950100  0.16463700  1.0\n  Al  Al4  1  0.83286200  0.83286200  0.66641600  1.0\n  Al  Al5  1  0.00480100  0.00480100  0.50083800  1.0\n  Al  Al6  1  0.66905700  0.16515200  0.83095700  1.0\n  Al  Al7  1  0.50112400  0.50112400  0.00391600  1.0\n  Al  Al8  1  0.66513100  0.66513100  0.83777100  1.0\n  Al  Al9  1  0.75293700  0.75293700  0.12631300  1.0\n  Al  Al10  1  0.33200100  0.84105500  0.17373500  1.0\n  Al  Al11  1  0.16515200  0.66905700  0.83095700  1.0\n  Al  Al12  1  0.84105500  0.33200100  0.17373500  1.0\n  Al  Al13  1  0.00488300  0.48888800  0.48804200  1.0\n  Al  Al14  1  0.58096400  0.58096400  0.53917700  1.0\n  Al  Al15  1  0.48888800  0.00488300  0.48804200  1.0\n  Al  Al16  1  0.24638600  0.24638600  0.87233000  1.0\n  O  O17  1  0.32659200  0.32659200  0.40293000  1.0\n  O  O18  1  0.13520100  0.69221600  0.60349600  1.0\n  O  O19  1  0.97821800  0.51985600  0.74959900  1.0\n  O  O20  1  0.81965200  0.81965200  0.45109800  1.0\n  O  O21  1  0.99056900  0.99056900  0.74933400  1.0\n  O  O22  1  0.83736200  0.83736200  0.90673200  1.0\n  O  O23  1  0.51985600  0.97821800  0.74959900  1.0\n  O  O24  1  0.69221600  0.13520100  0.60349600  1.0\n  O  O25  1  0.63833900  0.19823100  0.06011900  1.0\n  O  O26  1  0.80323200  0.36531400  0.93252200  1.0\n  O  O27  1  0.33636300  0.33636300  0.91253600  1.0\n  O  O28  1  0.49482000  0.49482000  0.75860000  1.0\n  O  O29  1  0.51115400  0.51115400  0.22395300  1.0\n  O  O30  1  0.66508300  0.66508300  0.08511000  1.0\n  O  O31  1  0.19823100  0.63833900  0.06011900  1.0\n  O  O32  1  0.36531400  0.80323200  0.93252200  1.0\n  O  O33  1  0.32677700  0.82271900  0.41736400  1.0\n  O  O34  1  0.51337000  0.00723800  0.24619800  1.0\n  O  O35  1  0.00981500  0.00981500  0.25846800  1.0\n  O  O36  1  0.15990000  0.15990000  0.07476200  1.0\n  O  O37  1  0.18023700  0.18023700  0.57813700  1.0\n  O  O38  1  0.82271900  0.32677700  0.41736400  1.0\n  O  O39  1  0.00723800  0.51337000  0.24619800  1.0\n  O  O40  1  0.66864600  0.66864600  0.58743500  1.0\n", "composition": {"Al": 14.0, "Mg": 3.0, "O": 24.0}, "description": "", "elements": ["Al", "Mg", "O"], "formula": "Mg3Al14O24", "identifiers": {"materials_project_id": "mp-39003"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 4.311599999999999, "density": 3.4947354343089976, "energy_above_hull": 0.014595162560974373, "formation_energy_per_atom": -3.382991400365854, "is_stable": false, "ordering": "NM", "theoretical": true, "total_magnetization": 4.2e-06, "volume": 396.5839213735079}, "record_id": "mp-39003", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 9.808583682506512, "alpha": 66.50865454669733, "b": 9.808583682506512, "beta": 66.50865454669733, "c": 8.105993174550852, "gamma": 34.0179058912306, "matrix": [[2.869218, 9.379547, 0.0], [-2.869218, 9.379547, 0.0], [0.0, 3.378932, 7.368171]], "pbc": [true, true, true], "volume": 396.5839213735079}, "properties": {}, "sites": [{"abc": [0.419815, 0.419815, 0.4565], "label": "Mg", "properties": {"magmom": -0.0}, "species": [{"element": "Mg", "occu": 1.0}], "xyz": [0.0, 9.41783150561, 3.3635700615000004]}, {"abc": [0.085737, 0.085737, 0.794253], "label": "Mg", "properties": {"magmom": -0.0}, "species": [{"element": "Mg", "occu": 1.0}], "xyz": [0.0, 4.292075320074, 5.8521919212630005]}, {"abc": [0.913385, 0.913385, 0.211164], "label": "Mg", "properties": {"magmom": -0.0}, "species": [{"element": "Mg", "occu": 1.0}], "xyz": [0.0, 17.847783870038, 1.555892461044]}, {"abc": [0.329501, 0.329501, 0.164637], "label": "Al", "properties": {"magmom": -0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [0.0, 6.7374374597780005, 1.213073568927]}, {"abc": [0.832862, 0.832862, 0.666416], "label": "Al", "properties": {"magmom": -0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [0.0, 17.87551089474, 4.910267045136]}, {"abc": [0.004801, 0.004801, 0.500838], "label": "Al", "properties": {"magmom": -0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [0.0, 1.7823599553099998, 3.690260027298]}, {"abc": [0.669057, 0.165152, 0.830957], "label": "Al", "properties": {"magmom": -0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [1.44581329629, 10.632249721247, 6.122633269646999]}, {"abc": [0.501124, 0.501124, 0.003916], "label": "Al", "properties": {"magmom": -0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [0.0, 9.413864119368, 0.028853757636000003]}, {"abc": [0.665131, 0.665131, 0.837771], "label": "Al", "properties": {"magmom": -0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [0.0, 15.308026191886002, 6.172839986841001]}, {"abc": [0.752937, 0.752937, 0.126313], "label": "Al", "properties": {"magmom": 0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [0.0, 14.551218996794, 0.9306957835230001]}, {"abc": [0.332001, 0.841055, 0.173735], "label": "Al", "properties": {"magmom": -0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [-1.4605868997720002, 11.589772636652, 1.280109188685]}, {"abc": [0.165152, 0.669057, 0.830957], "label": "Al", "properties": {"magmom": -0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [-1.44581329629, 10.632249721247, 6.122633269646999]}, {"abc": [0.841055, 0.332001, 0.173735], "label": "Al", "properties": {"magmom": -0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [1.4605868997720002, 11.589772636652, 1.280109188685]}, {"abc": [0.004883, 0.488888, 0.488042], "label": "Al", "properties": {"magmom": -0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [-1.38871585809, 6.280409032881001, 3.595976911182]}, {"abc": [0.580964, 0.580964, 0.539177], "label": "Al", "properties": {"magmom": -0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [0.0, 12.720200705580002, 3.972748335267]}, {"abc": [0.488888, 0.004883, 0.488042], "label": "Al", "properties": {"magmom": -0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [1.38871585809, 6.280409032881001, 3.595976911182]}, {"abc": [0.246386, 0.246386, 0.87233], "label": "Al", "properties": {"magmom": 0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [0.0, 7.569521885844001, 6.427476608430001]}, {"abc": [0.326592, 0.326592, 0.40293], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 7.488043098408, 2.96885714103]}, {"abc": [0.135201, 0.692216, 0.603496], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-1.59819746427, 9.799968586371001, 4.446661725816001]}, {"abc": [0.978218, 0.519856, 0.749599], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.3151405009160004, 16.584099540746, 5.523173613429]}, {"abc": [0.819652, 0.819652, 0.451098], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 16.900158382624003, 3.3237672017580002]}, {"abc": [0.990569, 0.990569, 0.749334], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 21.114125615774, 5.521221048114]}, {"abc": [0.837362, 0.837362, 0.906732], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 18.771938240252002, 6.680956427172]}, {"abc": [0.519856, 0.978218, 0.749599], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-1.3151405009160004, 16.584099540746, 5.523173613429]}, {"abc": [0.692216, 0.135201, 0.603496], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.59819746427, 9.799968586371001, 4.446661725816001]}, {"abc": [0.638339, 0.198231, 0.060119], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.262765795544, 8.049785646698, 0.442967072349]}, {"abc": [0.803232, 0.365314, 0.932522], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.256482208124, 14.111360555166002, 6.870981557262]}, {"abc": [0.336363, 0.336363, 0.912536], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 9.393262226674, 6.723721291656]}, {"abc": [0.49482, 0.49482, 0.7586], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 11.84563270828, 5.589494520600001]}, {"abc": [0.511154, 0.511154, 0.223953], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 10.345507892672, 1.6501239999630002]}, {"abc": [0.665083, 0.665083, 0.08511], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 12.763935417322001, 0.62710503381]}, {"abc": [0.198231, 0.638339, 0.060119], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-1.262765795544, 8.049785646698, 0.442967072349]}, {"abc": [0.365314, 0.803232, 0.932522], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-1.256482208124, 14.111360555166002, 6.870981557262]}, {"abc": [0.326777, 0.822719, 0.417364], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-1.422965713356, 12.191996333559999, 3.0752093212440004]}, {"abc": [0.51337, 0.007238, 0.246198], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.4522030447760002, 5.714953505112, 1.814028963858]}, {"abc": [0.009815, 0.009815, 0.258468], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 1.057466303786, 1.904436422028]}, {"abc": [0.1599, 0.1599, 0.074762], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 3.252194844784, 0.550859200302]}, {"abc": [0.180237, 0.180237, 0.578137], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 5.334568434962, 4.259812277427001]}, {"abc": [0.822719, 0.326777, 0.417364], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.422965713356, 12.191996333559999, 3.0752093212440004]}, {"abc": [0.007238, 0.51337, 0.246198], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-1.4522030447760002, 5.714953505112, 1.814028963858]}, {"abc": [0.668646, 0.668646, 0.587435], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 14.528096086144, 4.328321531385001]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Monoclinic", "hall": "C -2y", "number": 8, "point_group": "m", "symbol": "Cm", "symprec": 0.1, "version": "2.7.0"}}}
{"cif": "# generated using pymatgen\ndata_Mg3AlO4\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   4.32730131\n_cell_length_b   4.32730131\n_cell_length_c   4.32730131\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   Mg3AlO4\n_chemical_formula_sum   'Mg3 Al1 O4'\n_cell_volume   81.03103918\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  Mg  Mg0  1  0.00000000  0.50000000  0.50000000  1.0\n  Mg  Mg1  1  0.50000000  0.00000000  0.50000000  1.0\n  Mg  Mg2  1  0.50000000  0.50000000  0.00000000  1.0\n  Al  Al3  1  0.00000000  0.00000000  0.00000000  1.0\n  O  O4  1  0.50000000  0.00000000  0.00000000  1.0\n  O  O5  1  0.50000000  0.50000000  0.50000000  1.0\n  O  O6  1  0.00000000  0.00000000  0.50000000  1.0\n  O  O7  1  0.00000000  0.50000000  0.00000000  1.0\n", "composition": {"Al": 1.0, "Mg": 3.0, "O": 4.0}, "description": "", "elements": ["Al", "Mg", "O"], "formula": "Mg3AlO4", "identifiers": {"materials_project_id": "mp-1024039"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 3.358621869724802, "energy_above_hull": 0.33407131812499813, "formation_energy_per_atom": -2.674385196875, "is_stable": false, "ordering": "NM", "theoretical": true, "total_magnetization": 9.1e-06, "volume": 81.03103917875367}, "record_id": "mp-1024039", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 4.32730131, "alpha": 90.0, "b": 4.32730131, "beta": 90.0, "c": 4.32730131, "gamma": 90.0, "matrix": [[4.32730131, 0.0, 0.0], [0.0, 4.32730131, 0.0], [0.0, 0.0, 4.32730131]], "pbc": [true, true, true], "volume": 81.03103917875367}, "properties": {}, "sites": [{"abc": [0.0, 0.5, 0.5], "label": "Mg", "properties": {"magmom": -0.0}, "species": [{"element": "Mg", "occu": 1.0}], "xyz": [0.0, 2.163650655, 2.163650655]}, {"abc": [0.5, 0.0, 0.5], "label": "Mg", "properties": {"magmom": 0.0}, "species": [{"element": "Mg", "occu": 1.0}], "xyz": [2.163650655, 0.0, 2.163650655]}, {"abc": [0.5, 0.5, 0.0], "label": "Mg", "properties": {"magmom": 0.0}, "species": [{"element": "Mg", "occu": 1.0}], "xyz": [2.163650655, 2.163650655, 0.0]}, {"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": [0.5, 0.0, 0.0], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.163650655, 0.0, 0.0]}, {"abc": [0.5, 0.5, 0.5], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.163650655, 2.163650655, 2.163650655]}, {"abc": [0.0, 0.0, 0.5], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 0.0, 2.163650655]}, {"abc": [0.0, 0.5, 0.0], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 2.163650655, 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_Mg5Al34O56\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   5.70308256\n_cell_length_b   5.70308256\n_cell_length_c   32.82196810\n_cell_angle_alpha   85.43960077\n_cell_angle_beta   85.43960077\n_cell_angle_gamma   60.51061662\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   Mg5Al34O56\n_chemical_formula_sum   'Mg5 Al34 O56'\n_cell_volume   925.29143731\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  Mg  Mg0  1  0.51457700  0.51457700  0.43766000  1.0\n  Mg  Mg1  1  0.80265000  0.80265000  0.58579100  1.0\n  Mg  Mg2  1  0.08771700  0.08771700  0.73260900  1.0\n  Mg  Mg3  1  0.37400000  0.37400000  0.88019700  1.0\n  Mg  Mg4  1  0.48488100  0.48488100  0.54635700  1.0\n  Al  Al5  1  0.66375200  0.66375200  0.02816000  1.0\n  Al  Al6  1  0.14595700  0.63915300  0.07677000  1.0\n  Al  Al7  1  0.01832700  0.01832700  0.01035300  1.0\n  Al  Al8  1  0.93429800  0.93429800  0.16009800  1.0\n  Al  Al9  1  0.63915300  0.14595700  0.07677000  1.0\n  Al  Al10  1  0.43001400  0.92637100  0.21321000  1.0\n  Al  Al11  1  0.27666800  0.27666800  0.14416000  1.0\n  Al  Al12  1  0.22010800  0.22010800  0.29825200  1.0\n  Al  Al13  1  0.92637100  0.43001400  0.21321000  1.0\n  Al  Al14  1  0.70728800  0.21536200  0.35198700  1.0\n  Al  Al15  1  0.57176400  0.57176400  0.28321000  1.0\n  Al  Al16  1  0.63737300  0.63737300  0.12827700  1.0\n  Al  Al17  1  0.99809800  0.99809800  0.49599700  1.0\n  Al  Al18  1  0.21536200  0.70728800  0.35198700  1.0\n  Al  Al19  1  0.99867600  0.50366700  0.49569200  1.0\n  Al  Al20  1  0.85009100  0.85009100  0.42278700  1.0\n  Al  Al21  1  0.91841700  0.91841700  0.26792600  1.0\n  Al  Al22  1  0.28257700  0.28257700  0.64126500  1.0\n  Al  Al23  1  0.50366700  0.99867600  0.49569200  1.0\n  Al  Al24  1  0.28208100  0.79265400  0.64119700  1.0\n  Al  Al25  1  0.14390200  0.14390200  0.56744300  1.0\n  Al  Al26  1  0.19990800  0.19990800  0.40545700  1.0\n  Al  Al27  1  0.56785600  0.56785600  0.78782900  1.0\n  Al  Al28  1  0.79265400  0.28208100  0.64119700  1.0\n  Al  Al29  1  0.42792800  0.42792800  0.71615900  1.0\n  Al  Al30  1  0.56746000  0.07793200  0.78774600  1.0\n  Al  Al31  1  0.85593700  0.85593700  0.93331100  1.0\n  Al  Al32  1  0.07793200  0.56746000  0.78774600  1.0\n  Al  Al33  1  0.85426900  0.36469700  0.93316600  1.0\n  Al  Al34  1  0.71405000  0.71405000  0.86210900  1.0\n  Al  Al35  1  0.76831800  0.76831800  0.69741400  1.0\n  Al  Al36  1  0.36469700  0.85426900  0.93316600  1.0\n  Al  Al37  1  0.05451100  0.05451100  0.84247200  1.0\n  Al  Al38  1  0.34930200  0.34930200  0.98729000  1.0\n  O  O39  1  0.31801000  0.80815700  0.03337400  1.0\n  O  O40  1  0.95580500  0.95580500  0.10330700  1.0\n  O  O41  1  0.80815700  0.31801000  0.03337400  1.0\n  O  O42  1  0.84104300  0.84104300  0.03381100  1.0\n  O  O43  1  0.58399900  0.09252600  0.17482600  1.0\n  O  O44  1  0.46368800  0.46368800  0.10549000  1.0\n  O  O45  1  0.23807800  0.23807800  0.24377200  1.0\n  O  O46  1  0.47392300  0.97628400  0.10533500  1.0\n  O  O47  1  0.09252600  0.58399900  0.17482600  1.0\n  O  O48  1  0.33619900  0.33619900  0.03904300  1.0\n  O  O49  1  0.97628400  0.47392300  0.10533500  1.0\n  O  O50  1  0.10794600  0.10794600  0.17696000  1.0\n  O  O51  1  0.87415700  0.37653600  0.31717000  1.0\n  O  O52  1  0.74638500  0.74638500  0.24798700  1.0\n  O  O53  1  0.76196400  0.26779100  0.24972200  1.0\n  O  O54  1  0.52288400  0.52288400  0.38068100  1.0\n  O  O55  1  0.37653600  0.87415700  0.31717000  1.0\n  O  O56  1  0.61497700  0.61497700  0.18170200  1.0\n  O  O57  1  0.26779100  0.76196400  0.24972200  1.0\n  O  O58  1  0.39005000  0.39005000  0.31817800  1.0\n  O  O59  1  0.14999900  0.69124100  0.46686000  1.0\n  O  O60  1  0.02540700  0.02540700  0.39229400  1.0\n  O  O61  1  0.82111300  0.82111300  0.52863000  1.0\n  O  O62  1  0.69124100  0.14999900  0.46686000  1.0\n  O  O63  1  0.04808800  0.54852200  0.39499900  1.0\n  O  O64  1  0.89862300  0.89862300  0.32336800  1.0\n  O  O65  1  0.54852200  0.04808800  0.39499900  1.0\n  O  O66  1  0.68949600  0.68949600  0.46547800  1.0\n  O  O67  1  0.43137400  0.97848800  0.61030700  1.0\n  O  O68  1  0.30165000  0.30165000  0.53364400  1.0\n  O  O69  1  0.10884400  0.10884400  0.67361900  1.0\n  O  O70  1  0.97848800  0.43137400  0.61030700  1.0\n  O  O71  1  0.17579400  0.17579400  0.46630700  1.0\n  O  O72  1  0.30127200  0.86144200  0.53363900  1.0\n  O  O73  1  0.86144200  0.30127200  0.53363900  1.0\n  O  O74  1  0.97765100  0.97765100  0.61024400  1.0\n  O  O75  1  0.71302800  0.26687000  0.75429000  1.0\n  O  O76  1  0.59668600  0.59668600  0.68052800  1.0\n  O  O77  1  0.59687500  0.12645700  0.68042100  1.0\n  O  O78  1  0.46111000  0.46111000  0.61577900  1.0\n  O  O79  1  0.39435600  0.39435600  0.81879100  1.0\n  O  O80  1  0.26687000  0.71302800  0.75429000  1.0\n  O  O81  1  0.12645700  0.59687500  0.68042100  1.0\n  O  O82  1  0.26599200  0.26599200  0.75413000  1.0\n  O  O83  1  0.99662700  0.55528800  0.89704900  1.0\n  O  O84  1  0.88250800  0.88250800  0.82230400  1.0\n  O  O85  1  0.68327700  0.68327700  0.96330700  1.0\n  O  O86  1  0.88214300  0.41620100  0.82215300  1.0\n  O  O87  1  0.55528800  0.99662700  0.89704900  1.0\n  O  O88  1  0.74872100  0.74872100  0.75555900  1.0\n  O  O89  1  0.55598300  0.55598300  0.89675200  1.0\n  O  O90  1  0.41620100  0.88214300  0.82215300  1.0\n  O  O91  1  0.17362200  0.17362200  0.96380100  1.0\n  O  O92  1  0.17770900  0.69276300  0.96081200  1.0\n  O  O93  1  0.03763400  0.03763400  0.89768200  1.0\n  O  O94  1  0.69276300  0.17770900  0.96081200  1.0\n", "composition": {"Al": 34.0, "Mg": 5.0, "O": 56.0}, "description": "", "elements": ["Al", "Mg", "O"], "formula": "Mg5Al34O56", "identifiers": {"materials_project_id": "mp-530754"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 3.47232953630416, "energy_above_hull": 0.1299382187894791, "formation_energy_per_atom": -3.2757787146842103, "is_stable": false, "ordering": "NM", "theoretical": true, "total_magnetization": 0.8275582, "volume": 925.2914373143049}, "record_id": "mp-530754", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 5.703082558802915, "alpha": 85.43960076969765, "b": 5.703082558802915, "beta": 85.43960076969765, "c": 32.82196810181043, "gamma": 60.51061662193734, "matrix": [[2.873521, 4.926259, 0.0], [-2.873521, 4.926259, 0.0], [0.0, 3.021194, 32.682625]], "pbc": [true, true, true], "volume": 925.2914373143049}, "properties": {}, "sites": [{"abc": 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4.804252110432, 10.39889225725]}, {"abc": [0.149999, 0.691241, 0.46686], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-1.555270253082, 5.554640751999999, 15.2582103075]}, {"abc": [0.025407, 0.025407, 0.392294], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 1.435519203862, 12.82119769175]}, {"abc": [0.821113, 0.821113, 0.52863], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 9.687124396754, 17.277016053750003]}, {"abc": [0.691241, 0.149999, 0.46686], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.555270253082, 5.554640751999999, 15.2582103075]}, {"abc": [0.048088, 0.548522, 0.394999], "label": "O", "properties": {"magmom": -0.007}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-1.438007608114, 4.132423990795999, 12.909604192375001]}, {"abc": [0.898623, 0.898623, 0.323368], "label": "O", "properties": {"magmom": -0.02}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 9.830656744106, 10.568515081000001]}, {"abc": [0.548522, 0.048088, 0.394999], "label": "O", "properties": {"magmom": -0.007}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.438007608114, 4.132423990795999, 12.909604192375001]}, {"abc": [0.689496, 0.689496, 0.465478], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 8.19957109166, 15.21304291975]}, {"abc": [0.431374, 0.978488, 0.610307], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-1.5721435683940002, 8.789201212816, 19.946434815875]}, {"abc": [0.30165, 0.30165, 0.533644], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 4.584254105635999, 17.4408867355]}, {"abc": [0.108844, 0.108844, 0.673619], "label": "O", "properties": {"magmom": -0.001}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 3.1075211502779996, 22.015637169875]}, {"abc": [0.978488, 0.431374, 0.610307], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.5721435683940002, 8.789201212816, 19.946434815875]}, {"abc": [0.175794, 0.175794, 0.466307], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 3.14081745985, 15.240136815875001]}, {"abc": [0.301272, 0.861442, 0.533639], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-1.6096602585700004, 7.340057251892, 17.440723322375]}, {"abc": [0.861442, 0.301272, 0.533639], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.6096602585700004, 7.340057251892, 17.440723322375]}, {"abc": [0.977651, 0.977651, 0.610244], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 11.475989586554, 19.944375810500002]}, {"abc": [0.713028, 0.26687, 0.75429], "label": "O", "properties": {"magmom": -0.001}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.2820443823180003, 7.106087763842, 24.652177211250002]}, {"abc": [0.596686, 0.596686, 0.680528], "label": "O", "properties": {"magmom": -0.001}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 7.934866665780001, 22.241441426]}, {"abc": [0.596875, 0.126457, 0.680421], "label": "O", "properties": {"magmom": -0.001}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.3517560017780001, 5.619004617662, 22.237944385125004]}, {"abc": [0.46111, 0.46111, 0.615779], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 6.403482395106, 20.125274139875]}, {"abc": [0.394356, 0.394356, 0.818791], "label": "O", "properties": {"magmom": -0.001}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 6.359126044862, 26.760239206375005]}, {"abc": [0.26687, 0.713028, 0.75429], "label": "O", "properties": {"magmom": -0.001}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-1.2820443823180003, 7.106087763842, 24.652177211250002]}, {"abc": [0.126457, 0.596875, 0.680421], "label": "O", "properties": {"magmom": -0.001}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-1.3517560017780001, 5.619004617662, 22.237944385125004]}, {"abc": [0.265992, 0.265992, 0.75413], "label": "O", "properties": {"magmom": -0.001}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 4.899063999076, 24.64694799125]}, {"abc": [0.996627, 0.555288, 0.897049], "label": "O", "properties": {"magmom": -0.001}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.268196884619, 10.355294292491, 29.317916073625]}, {"abc": [0.882508, 0.882508, 0.822304], "label": "O", "properties": {"magmom": -0.003}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 11.17926586612, 26.875053268000002]}, {"abc": [0.683277, 0.683277, 0.963307], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 9.642336270044, 31.483401440875003]}, {"abc": [0.882143, 0.416201, 0.822153], "label": "O", "properties": {"magmom": -0.003}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.3388941217820003, 8.879862525778, 26.870118191625004]}, {"abc": [0.555288, 0.996627, 0.897049], "label": "O", "properties": {"magmom": -0.001}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-1.268196884619, 10.355294292491, 29.317916073625]}, {"abc": [0.748721, 0.748721, 0.755559], "label": "O", "properties": {"magmom": -0.002}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 9.659477446923999, 24.693651462375]}, {"abc": [0.555983, 0.555983, 0.896752], "label": "O", "properties": {"magmom": -0.001}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 8.187094277082, 29.308209334]}, {"abc": [0.416201, 0.882143, 0.822153], "label": "O", "properties": {"magmom": -0.003}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-1.3388941217820003, 8.879862525778, 26.870118191625004]}, {"abc": [0.173622, 0.173622, 0.963801], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 4.62244367859, 31.499546657625004]}, {"abc": [0.177709, 0.692763, 0.960812], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-1.4800184851340001, 7.190969973776001, 31.4018582915]}, {"abc": [0.037634, 0.037634, 0.897682], "label": "O", "properties": {"magmom": -0.002}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 3.08286113472, 29.33860417525]}, {"abc": [0.692763, 0.177709, 0.960812], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.4800184851340001, 7.190969973776001, 31.4018582915]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Monoclinic", "hall": "C -2y", "number": 8, "point_group": "m", "symbol": "Cm", "symprec": 0.1, "version": "2.7.0"}}}
{"cif": "# generated using pymatgen\ndata_Mg5Al7O16\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   5.79904700\n_cell_length_b   5.81892700\n_cell_length_c   8.23641253\n_cell_angle_alpha   89.11634914\n_cell_angle_beta   90.00000000\n_cell_angle_gamma   90.00000000\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   Mg5Al7O16\n_chemical_formula_sum   'Mg5 Al7 O16'\n_cell_volume   277.89835488\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  Mg  Mg0  1  0.50000000  0.00000000  0.00000000  1.0\n  Mg  Mg1  1  0.50000000  0.24880000  0.62262500  1.0\n  Mg  Mg2  1  0.00000000  0.74833500  0.12633700  1.0\n  Mg  Mg3  1  0.00000000  0.25166500  0.87366300  1.0\n  Mg  Mg4  1  0.50000000  0.75120000  0.37737500  1.0\n  Al  Al5  1  0.00000000  0.50000000  0.50000000  1.0\n  Al  Al6  1  0.50000000  0.50000000  0.00000000  1.0\n  Al  Al7  1  0.00000000  0.00000000  0.50000000  1.0\n  Al  Al8  1  0.75016900  0.25437800  0.25229700  1.0\n  Al  Al9  1  0.24983100  0.74562200  0.74770300  1.0\n  Al  Al10  1  0.24983100  0.25437800  0.25229700  1.0\n  Al  Al11  1  0.75016900  0.74562200  0.74770300  1.0\n  O  O12  1  0.00000000  0.02834500  0.26409800  1.0\n  O  O13  1  0.50000000  0.52104400  0.76220900  1.0\n  O  O14  1  0.00000000  0.47473700  0.26888400  1.0\n  O  O15  1  0.50000000  0.95997600  0.75004900  1.0\n  O  O16  1  0.22066000  0.25008200  0.48764600  1.0\n  O  O17  1  0.73256300  0.73271700  0.97949900  1.0\n  O  O18  1  0.77934000  0.25008200  0.48764600  1.0\n  O  O19  1  0.26743700  0.73271700  0.97949900  1.0\n  O  O20  1  0.50000000  0.47895600  0.23779100  1.0\n  O  O21  1  0.00000000  0.97165500  0.73590200  1.0\n  O  O22  1  0.50000000  0.04002400  0.24995100  1.0\n  O  O23  1  0.00000000  0.52526300  0.73111600  1.0\n  O  O24  1  0.26743700  0.26728300  0.02050100  1.0\n  O  O25  1  0.77934000  0.74991800  0.51235400  1.0\n  O  O26  1  0.73256300  0.26728300  0.02050100  1.0\n  O  O27  1  0.22066000  0.74991800  0.51235400  1.0\n", "composition": {"Al": 7.0, "Mg": 5.0, "O": 16.0}, "description": "", "elements": ["Al", "Mg", "O"], "formula": "Mg5Al7O16", "identifiers": {"materials_project_id": "mp-1222118"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 3.384353837334672, "energy_above_hull": 0.0330548876785679, "formation_energy_per_atom": -3.2412294426785704, "is_stable": false, "ordering": "NM", "theoretical": true, "total_magnetization": 0.9890947, "volume": 277.8983548758491}, "record_id": "mp-1222118", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 5.799047, "alpha": 89.11634913808234, "b": 5.818927, "beta": 90.0, "c": 8.236412525242589, "gamma": 90.0, "matrix": [[5.799047, 0.0, 0.0], [0.0, 5.818927, 0.0], [0.0, 0.127022, 8.235433]], "pbc": [true, true, true], "volume": 277.8983548758491}, "properties": {}, "sites": [{"abc": [0.5, 0.0, 0.0], "label": "Mg", "properties": {"magmom": -0.0}, "species": [{"element": "Mg", "occu": 1.0}], "xyz": [2.8995235, 0.0, 0.0]}, {"abc": [0.5, 0.2488, 0.622625], "label": "Mg", "properties": {"magmom": 0.001}, "species": [{"element": "Mg", "occu": 1.0}], "xyz": [2.8995235, 1.5268361103499999, 5.127586471625]}, {"abc": [0.0, 0.748335, 0.126337], "label": "Mg", "properties": {"magmom": -0.001}, "species": [{"element": "Mg", "occu": 1.0}], "xyz": [0.0, 4.370554314959, 1.0404398989210002]}, {"abc": [0.0, 0.251665, 0.873663], "label": "Mg", "properties": {"magmom": -0.001}, "species": [{"element": "Mg", "occu": 1.0}], "xyz": [0.0, 1.5753946850410003, 7.1949931010790005]}, {"abc": [0.5, 0.7512, 0.377375], "label": "Mg", "properties": {"magmom": 0.001}, "species": [{"element": "Mg", "occu": 1.0}], "xyz": [2.8995235, 4.41911288965, 3.107846528375]}, {"abc": [0.0, 0.5, 0.5], "label": "Al", "properties": {"magmom": -0.001}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [0.0, 2.9729745000000003, 4.1177165]}, {"abc": [0.5, 0.5, 0.0], "label": "Al", "properties": {"magmom": -0.002}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [2.8995235, 2.9094635, 0.0]}, {"abc": [0.0, 0.0, 0.5], "label": "Al", "properties": {"magmom": -0.001}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [0.0, 0.063511, 4.1177165]}, {"abc": [0.750169, 0.254378, 0.252297], "label": "Al", "properties": {"magmom": -0.002}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [4.350265288943, 1.51225428194, 2.077775039601]}, {"abc": [0.249831, 0.745622, 0.747703], "label": "Al", "properties": {"magmom": -0.002}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [1.448781711057, 4.433694718060001, 6.157657960399001]}, {"abc": [0.249831, 0.254378, 0.252297], "label": "Al", "properties": {"magmom": -0.002}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [1.448781711057, 1.51225428194, 2.077775039601]}, {"abc": [0.750169, 0.745622, 0.747703], "label": "Al", "properties": {"magmom": -0.002}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [4.350265288943, 4.433694718060001, 6.157657960399001]}, {"abc": [0.0, 0.028345, 0.264098], "label": "O", "properties": {"magmom": 0.02}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 0.198483741971, 2.1749613844340003]}, {"abc": [0.5, 0.521044, 0.762209], "label": "O", "properties": {"magmom": 0.021}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.8995235, 3.1287343113859998, 6.277121151497001]}, {"abc": [0.0, 0.474737, 0.268884], "label": "O", "properties": {"magmom": 0.018}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 2.7966141306470003, 2.2143761667720003]}, {"abc": [0.5, 0.959976, 0.750049], "label": "O", "properties": {"magmom": 0.094}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.8995235, 5.681302989830001, 6.176978286217]}, {"abc": [0.22066, 0.250082, 0.487646], "label": "O", "properties": {"magmom": 0.024}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.27961771102, 1.5171506722260002, 4.015975960718]}, {"abc": [0.732563, 0.732717, 0.979499], "label": "O", "properties": {"magmom": 0.118}, "species": [{"element": "O", "occu": 1.0}], "xyz": [4.248167267461, 4.388044656637, 8.066598388067]}, {"abc": [0.77934, 0.250082, 0.487646], "label": "O", "properties": {"magmom": 0.023}, "species": [{"element": "O", "occu": 1.0}], "xyz": [4.51942928898, 1.5171506722260002, 4.015975960718]}, {"abc": [0.267437, 0.732717, 0.979499], "label": "O", "properties": {"magmom": 0.116}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.5508797325389998, 4.388044656637, 8.066598388067]}, {"abc": [0.5, 0.478956, 0.237791], "label": "O", "properties": {"magmom": 0.021}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.8995235, 2.8172146886140004, 1.9583118485030002]}, {"abc": [0.0, 0.971655, 0.735902], "label": "O", "properties": {"magmom": 0.02}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 5.747465258029001, 6.060471615566]}, {"abc": [0.5, 0.040024, 0.249951], "label": "O", "properties": {"magmom": 0.094}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.8995235, 0.26464601017, 2.058454713783]}, {"abc": [0.0, 0.525263, 0.731116], "label": "O", "properties": {"magmom": 0.018}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 3.1493348693530003, 6.021056833228]}, {"abc": [0.267437, 0.267283, 0.020501], "label": "O", "properties": {"magmom": 0.118}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.5508797325389998, 1.557904343363, 0.168834611933]}, {"abc": [0.77934, 0.749918, 0.512354], "label": "O", "properties": {"magmom": 0.024}, "species": [{"element": "O", "occu": 1.0}], "xyz": [4.51942928898, 4.428798327774, 4.219457039282]}, {"abc": [0.732563, 0.267283, 0.020501], "label": "O", "properties": {"magmom": 0.116}, "species": [{"element": "O", "occu": 1.0}], "xyz": [4.248167267461, 1.557904343363, 0.168834611933]}, {"abc": [0.22066, 0.749918, 0.512354], "label": "O", "properties": {"magmom": 0.023}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.27961771102, 4.428798327774, 4.219457039282]}], "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_Mg7Al22O40\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   5.73179702\n_cell_length_b   5.73179702\n_cell_length_c   23.64655373\n_cell_angle_alpha   82.84891244\n_cell_angle_beta   82.84891244\n_cell_angle_gamma   60.07024856\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   Mg7Al22O40\n_chemical_formula_sum   'Mg7 Al22 O40'\n_cell_volume   666.26966686\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  Mg  Mg0  1  0.12780700  0.12780700  0.62127600  1.0\n  Mg  Mg1  1  0.40392600  0.40392600  0.29606600  1.0\n  Mg  Mg2  1  0.72332100  0.72332100  0.82706400  1.0\n  Mg  Mg3  1  0.87209300  0.87209300  0.37357000  1.0\n  Mg  Mg4  1  0.99863800  0.99863800  0.49862500  1.0\n  Mg  Mg5  1  0.46936700  0.46936700  0.57612100  1.0\n  Mg  Mg6  1  0.07289600  0.07289600  0.77675400  1.0\n  Al  Al7  1  0.32603300  0.32603300  0.02974200  1.0\n  Al  Al8  1  0.94008700  0.94008700  0.22083400  1.0\n  Al  Al9  1  0.98312900  0.98312900  0.00792800  1.0\n  Al  Al10  1  0.30074700  0.79804900  0.10132900  1.0\n  Al  Al11  1  0.61908200  0.61908200  0.19453800  1.0\n  Al  Al12  1  0.53469500  0.53469500  0.42056400  1.0\n  Al  Al13  1  0.79804900  0.30074700  0.10132900  1.0\n  Al  Al14  1  0.90934300  0.40033600  0.29760900  1.0\n  Al  Al15  1  0.40033600  0.90934300  0.29760900  1.0\n  Al  Al16  1  0.26931200  0.26931200  0.17223400  1.0\n  Al  Al17  1  0.20420700  0.20420700  0.39519700  1.0\n  Al  Al18  1  0.50673300  0.99671000  0.49938700  1.0\n  Al  Al19  1  0.79804000  0.79804000  0.59955700  1.0\n  Al  Al20  1  0.99671000  0.50673300  0.49938700  1.0\n  Al  Al21  1  0.09748100  0.59965000  0.70091000  1.0\n  Al  Al22  1  0.39783300  0.39783300  0.80138600  1.0\n  Al  Al23  1  0.59965000  0.09748100  0.70091000  1.0\n  Al  Al24  1  0.59882800  0.59882800  0.70132100  1.0\n  Al  Al25  1  0.69411700  0.19875100  0.90297300  1.0\n  Al  Al26  1  0.19875100  0.69411700  0.90297300  1.0\n  Al  Al27  1  0.19720500  0.19720500  0.90341900  1.0\n  Al  Al28  1  0.66551700  0.66551700  0.98043600  1.0\n  O  O29  1  0.66392400  0.16439700  0.04826700  1.0\n  O  O30  1  0.96537900  0.96537900  0.14508700  1.0\n  O  O31  1  0.16439700  0.66392400  0.04826700  1.0\n  O  O32  1  0.13927600  0.13927600  0.05001900  1.0\n  O  O33  1  0.27876600  0.75788200  0.24728700  1.0\n  O  O34  1  0.45822100  0.45822100  0.14821700  1.0\n  O  O35  1  0.63457700  0.63457700  0.05436900  1.0\n  O  O36  1  0.56351100  0.56351100  0.34244300  1.0\n  O  O37  1  0.75788200  0.27876600  0.24728700  1.0\n  O  O38  1  0.44050500  0.93540000  0.14894100  1.0\n  O  O39  1  0.93540000  0.44050500  0.14894100  1.0\n  O  O40  1  0.75072900  0.75072900  0.24791200  1.0\n  O  O41  1  0.87163500  0.35374000  0.44561700  1.0\n  O  O42  1  0.06834700  0.06834700  0.34319200  1.0\n  O  O43  1  0.05914600  0.51649100  0.34482600  1.0\n  O  O44  1  0.35374000  0.87163500  0.44561700  1.0\n  O  O45  1  0.16355600  0.16355600  0.53742600  1.0\n  O  O46  1  0.24626400  0.24626400  0.24905100  1.0\n  O  O47  1  0.34885200  0.34885200  0.44637700  1.0\n  O  O48  1  0.51649100  0.05914600  0.34482600  1.0\n  O  O49  1  0.48034400  0.92907100  0.65537500  1.0\n  O  O50  1  0.66274900  0.66274900  0.54774500  1.0\n  O  O51  1  0.75134400  0.75134400  0.74453000  1.0\n  O  O52  1  0.65234800  0.11163100  0.55052200  1.0\n  O  O53  1  0.83830700  0.83830700  0.45633100  1.0\n  O  O54  1  0.92907100  0.48034400  0.65537500  1.0\n  O  O55  1  0.11163100  0.65234800  0.55052200  1.0\n  O  O56  1  0.93165900  0.93165900  0.65436600  1.0\n  O  O57  1  0.08304100  0.52710600  0.85737100  1.0\n  O  O58  1  0.26660200  0.26660200  0.75103300  1.0\n  O  O59  1  0.52710600  0.08304100  0.85737100  1.0\n  O  O60  1  0.26671000  0.71186000  0.75100400  1.0\n  O  O61  1  0.44533600  0.44533600  0.66083400  1.0\n  O  O62  1  0.34704900  0.34704900  0.94973400  1.0\n  O  O63  1  0.52741000  0.52741000  0.85707100  1.0\n  O  O64  1  0.71186000  0.26671000  0.75100400  1.0\n  O  O65  1  0.85361500  0.85361500  0.95191800  1.0\n  O  O66  1  0.85720800  0.32939700  0.94974800  1.0\n  O  O67  1  0.04222000  0.04222000  0.86334400  1.0\n  O  O68  1  0.32939700  0.85720800  0.94974800  1.0\n", "composition": {"Al": 22.0, "Mg": 7.0, "O": 40.0}, "description": "", "elements": ["Al", "Mg", "O"], "formula": "Mg7Al22O40", "identifiers": {"materials_project_id": "mp-530826"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 3.5233, "density": 3.4984434370348323, "energy_above_hull": 0.038268566884055666, "formation_energy_per_atom": -3.348124007608695, "is_stable": false, "ordering": "NM", "theoretical": true, "total_magnetization": 0.0001942, "volume": 666.2696668620881}, "record_id": "mp-530826", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 5.731797017764761, "alpha": 82.84891243518813, "b": 5.731797017764761, "beta": 82.84891243518813, "c": 23.646553726035428, "gamma": 60.07024855629929, "matrix": [[2.868941, 4.962124, 0.0], [-2.868941, 4.962124, 0.0], [0.0, 3.400262, 23.400806]], "pbc": [true, true, true], "volume": 666.2696668620881}, "properties": {}, "sites": [{"abc": [0.127807, 0.127807, 0.621276], "label": "Mg", "properties": {"magmom": -0.0}, "species": [{"element": "Mg", "occu": 1.0}], "xyz": [0.0, 3.3808895384480007, 14.538359148456001]}, {"abc": [0.403926, 0.403926, 0.296066], "label": "Mg", "properties": {"magmom": -0.0}, "species": [{"element": "Mg", "occu": 1.0}], "xyz": [0.0, 5.01536376694, 6.928183029196]}, {"abc": [0.723321, 0.723321, 0.827064], "label": "Mg", "properties": {"magmom": 0.0}, "species": [{"element": "Mg", "occu": 1.0}], "xyz": [0.0, 9.990651278376, 19.353964213584]}, {"abc": [0.872093, 0.872093, 0.37357], "label": "Mg", "properties": {"magmom": -0.0}, "species": [{"element": "Mg", "occu": 1.0}], "xyz": [0.0, 9.925103086404, 8.74183909742]}, {"abc": [0.998638, 0.998638, 0.498625], "label": "Mg", "properties": {"magmom": -0.0}, "species": [{"element": "Mg", "occu": 1.0}], "xyz": [0.0, 11.606186813974, 11.668226891749999]}, {"abc": [0.469367, 0.469367, 0.576121], "label": "Mg", "properties": {"magmom": -0.0}, "species": [{"element": "Mg", "occu": 1.0}], "xyz": [0.0, 6.6170768547179994, 13.481695753526]}, {"abc": [0.072896, 0.072896, 0.776754], "label": "Mg", "properties": {"magmom": 0.0}, "species": [{"element": "Mg", "occu": 1.0}], "xyz": [0.0, 3.3646050917559998, 18.176669663724]}, {"abc": [0.326033, 0.326033, 0.029742], "label": "Al", "properties": {"magmom": -0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [0.0, 3.336762940588, 0.695986772052]}, {"abc": [0.940087, 0.940087, 0.220834], "label": "Al", "properties": {"magmom": -0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [0.0, 10.080549988084002, 5.1676935922039995]}, {"abc": [0.983129, 0.983129, 0.007928], "label": "Al", "properties": {"magmom": 0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [0.0, 9.783773289128002, 0.18552158996799997]}, {"abc": [0.300747, 0.798049, 0.101329], "label": "Al", "properties": {"magmom": -0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [-1.4267300971820003, 5.796907150902, 2.371180271174]}, {"abc": [0.619082, 0.619082, 0.194538], "label": "Al", "properties": {"magmom": -0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [0.0, 6.805403469292001, 4.552345997628]}, {"abc": [0.534695, 0.534695, 0.420564], "label": "Al", "properties": {"magmom": -0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [0.0, 6.736473572128, 9.841536574584]}, {"abc": [0.798049, 0.300747, 0.101329], "label": "Al", "properties": {"magmom": -0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [1.4267300971820003, 5.796907150902, 2.371180271174]}, {"abc": [0.909343, 0.400336, 0.297609], "label": "Al", "properties": {"magmom": -0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [1.460311051587, 7.510738171753999, 6.9642904728540005]}, {"abc": [0.400336, 0.909343, 0.297609], "label": "Al", "properties": {"magmom": -0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [-1.460311051587, 7.510738171753999, 6.9642904728540005]}, {"abc": [0.269312, 0.269312, 0.172234], "label": "Al", "properties": {"magmom": -0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [0.0, 3.258359802684, 4.030414420604]}, {"abc": [0.204207, 0.204207, 0.395197], "label": "Al", "properties": {"magmom": -0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [0.0, 3.3703742529500005, 9.247928328782]}, {"abc": [0.506733, 0.99671, 0.499387], "label": "Al", "properties": {"magmom": -0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [-1.4057151043570002, 9.158317232326, 11.686058305922]}, {"abc": [0.79804, 0.79804, 0.599557], "label": "Al", "properties": {"magmom": -0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [0.0, 9.958597757854001, 14.030117042941999]}, {"abc": [0.99671, 0.506733, 0.499387], "label": "Al", "properties": {"magmom": -0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [1.4057151043570002, 9.158317232326, 11.686058305922]}, {"abc": [0.097481, 0.59965, 0.70091], "label": "Al", "properties": {"magmom": -0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [-1.440693233029, 5.842528104664, 16.40185893346]}, {"abc": [0.397833, 0.397833, 0.801386], "label": "Al", "properties": {"magmom": -0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [0.0, 6.6731157177160005, 18.753078317116]}, {"abc": [0.59965, 0.097481, 0.70091], "label": "Al", "properties": {"magmom": -0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [1.440693233029, 5.842528104664, 16.40185893346]}, {"abc": [0.598828, 0.598828, 0.701321], "label": "Al", "properties": {"magmom": -0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [0.0, 8.327592727446001, 16.411476664726]}, {"abc": [0.694117, 0.198751, 0.902973], "label": "Al", "properties": {"magmom": 0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [1.421175827406, 7.500866510558, 21.130295996238]}, {"abc": [0.198751, 0.694117, 0.902973], "label": "Al", "properties": {"magmom": 0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [-1.421175827406, 7.500866510558, 21.130295996238]}, {"abc": [0.197205, 0.197205, 0.903419], "label": "Al", "properties": {"magmom": 0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [0.0, 5.028972622618, 21.140732755713998]}, {"abc": [0.665517, 0.665517, 0.980436], "label": "Al", "properties": {"magmom": 0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [0.0, 9.938495030448001, 22.942992631415997]}, {"abc": [0.663924, 0.164397, 0.048267], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.433113490907, 4.274351959758, 1.129486703202]}, {"abc": [0.965379, 0.965379, 0.145087], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 10.073994422786, 3.3951527401219996]}, {"abc": [0.164397, 0.663924, 0.048267], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-1.433113490907, 4.274351959758, 1.129486703202]}, {"abc": [0.139276, 0.139276, 0.050019], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 1.5522872694260001, 1.170484915314]}, {"abc": [0.278766, 0.757882, 0.247287], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-1.374555536156, 5.984816509546, 5.786715113322]}, {"abc": [0.458221, 0.458221, 0.148217], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 5.051475475662, 3.4683972629019997]}, {"abc": [0.634577, 0.634577, 0.054369], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 6.482568367774, 1.272278421414]}, {"abc": [0.563511, 0.563511, 0.342443], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 6.756818834794, 8.013442209057999]}, {"abc": [0.757882, 0.278766, 0.247287], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.374555536156, 5.984816509546, 5.786715113322]}, {"abc": [0.440505, 0.9354, 0.148941], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-1.4198245561950003, 7.333849644762, 3.4853394464459995]}, {"abc": [0.9354, 0.440505, 0.148941], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.4198245561950003, 7.333849644762, 3.4853394464459995]}, {"abc": [0.750729, 0.750729, 0.247912], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 8.293386529736, 5.801340617071999]}, {"abc": [0.871635, 0.35374, 0.445617], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.485810199195, 7.595677248154, 10.427796967302]}, {"abc": [0.068347, 0.068347, 0.343192], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 1.8452352943600001, 8.030969412752]}, {"abc": [0.059146, 0.516491, 0.344826], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-1.312095821645, 4.0288809174, 8.069206329756]}, {"abc": [0.35374, 0.871635, 0.445617], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-1.485810199195, 7.595677248154, 10.427796967302]}, {"abc": [0.163556, 0.163556, 0.537426], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 3.4505595115, 12.576201565356]}, {"abc": [0.246264, 0.246264, 0.249051], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 3.290823660834, 5.827994135106]}, {"abc": [0.348852, 0.348852, 0.446377], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 4.97989251407, 10.445581579862]}, {"abc": [0.516491, 0.059146, 0.344826], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.312095821645, 4.0288809174, 8.069206329756]}, {"abc": [0.480344, 0.929071, 0.655375], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-1.287371288107, 9.22213870571, 15.33630323225]}, {"abc": [0.662749, 0.662749, 0.547745], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 8.439761946942001, 12.81767448247]}, {"abc": [0.751344, 0.751344, 0.74453], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 9.988121256172, 17.42260209118]}, {"abc": [0.652348, 0.111631, 0.550522], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.5512851706970001, 5.662877568160001, 12.882658520731999]}, {"abc": [0.838307, 0.838307, 0.456331], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 9.871211526858001, 10.678513202786]}, {"abc": [0.929071, 0.480344, 0.655375], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.287371288107, 9.22213870571, 15.33630323225]}, {"abc": [0.111631, 0.652348, 0.550522], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-1.5512851706970001, 5.662877568160001, 12.882658520731999]}, {"abc": [0.931659, 0.931659, 0.654366], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 11.471030811324, 15.312691818995999]}, {"abc": [0.083041, 0.527106, 0.857371], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-1.273996285165, 5.94291110343, 20.063172441025998]}, {"abc": [0.266602, 0.266602, 0.751033], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 5.199533335942, 17.574777532598]}, {"abc": [0.527106, 0.083041, 0.857371], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.273996285165, 5.94291110343, 20.063172441025998]}, {"abc": [0.26671, 0.71186, 0.751004], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-1.2771090861500003, 7.409396045728, 17.574098909224]}, {"abc": [0.445336, 0.445336, 0.660834], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 6.666633645836001, 15.464048232204]}, {"abc": [0.347049, 0.347049, 0.949734], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 6.67354477446, 22.224541085604]}, {"abc": [0.52741, 0.52741, 0.857071], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 8.148413590282, 20.056152199226]}, {"abc": [0.71186, 0.26671, 0.751004], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.2771090861500003, 7.409396045728, 17.574098909224]}, {"abc": [0.853615, 0.853615, 0.951918], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 11.708257559036, 22.275648445908]}, {"abc": [0.857208, 0.329397, 0.949748], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.5142586181509998, 9.117473182996, 22.224868696888]}, {"abc": [0.04222, 0.04222, 0.863344], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 3.3545975466880003, 20.202945455264]}, {"abc": [0.329397, 0.857208, 0.949748], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-1.5142586181509998, 9.117473182996, 22.224868696888]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Monoclinic", "hall": "C -2y", "number": 8, "point_group": "m", "symbol": "Cm", "symprec": 0.1, "version": "2.7.0"}}}
{"cif": "# generated using pymatgen\ndata_MgAl10O16\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   9.70639787\n_cell_length_b   9.70639787\n_cell_length_c   9.70639845\n_cell_angle_alpha   34.26748009\n_cell_angle_beta   34.26748009\n_cell_angle_gamma   34.26747930\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   MgAl10O16\n_chemical_formula_sum   'Mg1 Al10 O16'\n_cell_volume   258.54381907\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  Mg  Mg0  1  0.80998100  0.80998100  0.80998100  1.0\n  Al  Al1  1  0.30979200  0.30979200  0.30979200  1.0\n  Al  Al2  1  0.24340000  0.75950600  0.75950600  1.0\n  Al  Al3  1  0.18925600  0.18925600  0.18925600  1.0\n  Al  Al4  1  0.75950600  0.24340000  0.75950600  1.0\n  Al  Al5  1  0.24558900  0.24558900  0.74929200  1.0\n  Al  Al6  1  0.75950600  0.75950600  0.24340000  1.0\n  Al  Al7  1  0.24558900  0.74929200  0.24558900  1.0\n  Al  Al8  1  0.74929200  0.24558900  0.24558900  1.0\n  Al  Al9  1  0.49778400  0.49778400  0.49778400  1.0\n  Al  Al10  1  0.69177700  0.69177700  0.69177700  1.0\n  O  O11  1  0.38834100  0.38834100  0.85080300  1.0\n  O  O12  1  0.38834100  0.85080300  0.38834100  1.0\n  O  O13  1  0.12049300  0.12049300  0.61834000  1.0\n  O  O14  1  0.12049300  0.61834000  0.12049300  1.0\n  O  O15  1  0.61834000  0.12049300  0.12049300  1.0\n  O  O16  1  0.37541400  0.37541400  0.37541400  1.0\n  O  O17  1  0.16253200  0.60138300  0.60138300  1.0\n  O  O18  1  0.88270700  0.88270700  0.88270700  1.0\n  O  O19  1  0.62298200  0.62298200  0.62298200  1.0\n  O  O20  1  0.85080300  0.38834100  0.38834100  1.0\n  O  O21  1  0.37784400  0.88227500  0.88227500  1.0\n  O  O22  1  0.12262900  0.12262900  0.12262900  1.0\n  O  O23  1  0.88227500  0.88227500  0.37784400  1.0\n  O  O24  1  0.88227500  0.37784400  0.88227500  1.0\n  O  O25  1  0.60138300  0.16253200  0.60138300  1.0\n  O  O26  1  0.60138300  0.60138300  0.16253200  1.0\n", "composition": {"Al": 10.0, "Mg": 1.0, "O": 16.0}, "description": "", "elements": ["Al", "Mg", "O"], "formula": "MgAl10O16", "identifiers": {"materials_project_id": "mp-757911"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 4.406999999999999, "density": 3.5331745917177946, "energy_above_hull": 0.020989553148147877, "formation_energy_per_atom": -3.390900439444444, "is_stable": false, "ordering": "NM", "theoretical": true, "total_magnetization": 0.005899, "volume": 258.5438190709857}, "record_id": "mp-757911", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 9.706397867223968, "alpha": 34.2674800918756, "b": 9.706397867223968, "beta": 34.2674800918756, "c": 9.706398447192038, "gamma": 34.26747930300132, "matrix": [[9.275625, -2.859535, 0.0], [9.275625, 2.859535, 0.0], [8.394074, 0.0, 4.873776]], "pbc": [true, true, true], "volume": 258.5438190709857}, "properties": {}, "sites": [{"abc": [0.809981, 0.809981, 0.809981], "label": "Mg", "properties": {"magmom": 0.0}, "species": [{"element": "Mg", "occu": 1.0}], "xyz": [21.825200478843996, 0.0, 3.947665958256]}, {"abc": [0.309792, 0.309792, 0.309792], "label": "Al", "properties": {"magmom": 0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [8.347445812608001, 0.0, 1.5098568145920002]}, {"abc": [0.2434, 0.759506, 0.759506], "label": "Al", "properties": {"magmom": 0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [15.677929533694002, 1.47582317071, 3.7016621146560005]}, {"abc": [0.189256, 0.189256, 0.189256], "label": "Al", "properties": {"magmom": 0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [5.099564238944, 0.0, 0.9223913506560001]}, {"abc": [0.759506, 0.2434, 0.759506], "label": "Al", "properties": {"magmom": 0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [15.677929533694002, -1.47582317071, 3.7016621146560005]}, {"abc": [0.245589, 0.245589, 0.749292], "label": "Al", "properties": {"magmom": 0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [10.845595431857998, 0.0, 3.6518813665920002]}, {"abc": [0.759506, 0.759506, 0.2434], "label": "Al", "properties": {"magmom": 0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [16.1329032941, 0.0, 1.1862770784]}, {"abc": [0.245589, 0.749292, 0.245589], "label": "Al", "properties": {"magmom": 0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [11.289635315211, 1.4403563581049998, 1.1969457740640002]}, {"abc": [0.749292, 0.245589, 0.245589], "label": "Al", "properties": {"magmom": 0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [11.289635315211, -1.4403563581049998, 1.1969457740640002]}, {"abc": [0.497784, 0.497784, 0.497784], "label": "Al", "properties": {"magmom": 0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [13.412951162016, 0.0, 2.426087712384]}, {"abc": [0.691777, 0.691777, 0.691777], "label": "Al", "properties": {"magmom": 0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [18.640155400748, 0.0, 3.3715661399520003]}, {"abc": [0.388341, 0.388341, 0.850803], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [14.345914317672, 0.0, 4.146623242128]}, {"abc": [0.388341, 0.850803, 0.388341], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [14.753598156233998, 1.3224262751700002, 1.892687045616]}, {"abc": [0.120493, 0.120493, 0.61834], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [7.42568748341, 0.0, 3.0136506518400004]}, {"abc": [0.120493, 0.61834, 0.120493], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [7.864565004107, 1.423610921145, 0.5872558915680001]}, {"abc": [0.61834, 0.120493, 0.120493], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [7.864565004107, -1.423610921145, 0.5872558915680001]}, {"abc": [0.375414, 0.375414, 0.375414], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [10.115651864136, 0.0, 1.8296837432640003]}, {"abc": [0.162532, 0.601383, 0.601383], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [12.133842476217, 1.254909794285, 2.9310060322080003]}, {"abc": [0.882707, 0.882707, 0.882707], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [23.784826112068, 0.0, 4.302116191632001]}, {"abc": [0.622982, 0.622982, 0.622982], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [16.786451836168, 0.0, 3.0362747200320004]}, {"abc": [0.850803, 0.388341, 0.388341], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [14.753598156233998, -1.3224262751700002, 1.892687045616]}, {"abc": [0.377844, 0.882275, 0.882275], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [19.094272937725002, 1.4424380995850001, 4.3000107204]}, {"abc": [0.122629, 0.122629, 0.122629], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [3.304278136796, 0.0, 0.597666277104]}, {"abc": [0.882275, 0.882275, 0.377844], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [19.538954590206, 0.0, 1.8415270189440003]}, {"abc": [0.882275, 0.377844, 0.882275], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [19.094272937725002, -1.4424380995850001, 4.3000107204]}, {"abc": [0.601383, 0.162532, 0.601383], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [12.133842476217, -1.254909794285, 2.9310060322080003]}, {"abc": [0.601383, 0.601383, 0.162532], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [12.520712014117999, 0.0, 0.7921445608320001]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Trigonal", "hall": "R 3 -2\"", "number": 160, "point_group": "3m", "symbol": "R3m", "symprec": 0.1, "version": "2.7.0"}}}
{"cif": "# generated using pymatgen\ndata_MgAl2O4\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   5.71369910\n_cell_length_b   5.71369870\n_cell_length_c   5.71369965\n_cell_angle_alpha   60.00000602\n_cell_angle_beta   60.00000836\n_cell_angle_gamma   60.00000320\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   MgAl2O4\n_chemical_formula_sum   'Mg2 Al4 O8'\n_cell_volume   131.89768341\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  Mg  Mg0  1  0.12500000  0.12500000  0.12500000  1.0\n  Mg  Mg1  1  0.87500000  0.87500000  0.87500000  1.0\n  Al  Al2  1  0.50000000  0.50000000  0.00000000  1.0\n  Al  Al3  1  0.50000000  0.50000000  0.50000000  1.0\n  Al  Al4  1  0.00000000  0.50000000  0.50000000  1.0\n  Al  Al5  1  0.50000000  -0.00000000  0.50000000  1.0\n  O  O6  1  0.73627934  0.73627934  0.73627934  1.0\n  O  O7  1  0.26372066  0.26372066  0.70883902  1.0\n  O  O8  1  0.26372066  0.70883902  0.26372066  1.0\n  O  O9  1  0.70883902  0.26372066  0.26372066  1.0\n  O  O10  1  0.73627934  0.29116098  0.73627934  1.0\n  O  O11  1  0.29116098  0.73627934  0.73627934  1.0\n  O  O12  1  0.26372066  0.26372066  0.26372066  1.0\n  O  O13  1  0.73627934  0.73627934  0.29116098  1.0\n", "composition": {"Al": 4.0, "Mg": 2.0, "O": 8.0}, "description": "", "elements": ["Al", "Mg", "O"], "formula": "MgAl2O4", "identifiers": {"materials_project_id": "mp-3536"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 5.1095, "density": 3.582135926109096, "energy_above_hull": 0.0, "formation_energy_per_atom": -3.3700013771428527, "is_stable": true, "ordering": "Unknown", "theoretical": false, "total_magnetization": 0.0, "volume": 131.89768341011103}, "record_id": "mp-3536", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 5.7136991035746005, "alpha": 60.00000602134143, "b": 5.713698700036539, "beta": 60.00000835764372, "c": 5.71369965, "gamma": 60.00000320203333, "matrix": [[4.94820899, 0.0, 2.85684883], [1.649403, 4.66521568, 2.85684883], [0.0, 0.0, 5.71369965]], "pbc": [true, true, true], "volume": 131.89768341011103}, "properties": {}, "sites": [{"abc": [0.125, 0.125, 0.125], "label": "Mg", "properties": {}, "species": [{"element": "Mg", "occu": 1.0}], "xyz": [0.8247014987500001, 0.58315196, 1.42842466375]}, {"abc": [0.875, 0.875, 0.875], "label": "Mg", "properties": {}, "species": [{"element": "Mg", "occu": 1.0}], "xyz": [5.77291049125, 4.08206372, 9.99897264625]}, {"abc": [0.5, 0.5, 0.0], "label": "Al", "properties": {}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [3.2988059950000004, 2.33260784, 2.85684883]}, {"abc": [0.5, 0.5, 0.5], "label": "Al", "properties": {}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [3.2988059950000004, 2.33260784, 5.713698655]}, {"abc": [0.0, 0.5, 0.5], "label": "Al", "properties": {}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [0.8247015, 2.33260784, 4.28527424]}, {"abc": [0.5, -0.0, 0.5], "label": "Al", "properties": {}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [2.474104495, 0.0, 4.28527424]}, {"abc": [0.73627934, 0.73627934, 0.73627934], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [4.857685401573287, 3.434901921828051, 8.413756549324575]}, {"abc": [0.26372066, 0.26372066, 0.70883902], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.7399265884267134, 1.2303137581719488, 5.556913378415999]}, {"abc": [0.26372066, 0.70883902, 0.26372066], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.474106146765793, 3.3068869106998338, 4.2852766266529425]}, {"abc": [0.70883902, 0.26372066, 0.26372066], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [3.9424652589927702, 1.2303137581719488, 4.2852766266529425]}, {"abc": [0.73627934, 0.29116098, 0.73627934], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [4.123505843234207, 1.3583287693001664, 7.142120683347056]}, {"abc": [0.29116098, 0.73627934, 0.73627934], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.65514673100723, 3.434901921828051, 7.142120683347056]}, {"abc": [0.26372066, 0.26372066, 0.26372066], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.7399265884267134, 1.2303137581719488, 3.0136407606754245]}, {"abc": [0.73627934, 0.73627934, 0.29116098], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [4.857685401573287, 3.434901921828051, 5.870483931584001]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Cubic", "hall": "F 4d 2 3 -1d", "number": 227, "point_group": "m-3m", "symbol": "Fd-3m", "symprec": 0.1, "version": "2.7.0"}}}
{"cif": "# generated using pymatgen\ndata_MgAl2O4\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   2.81448400\n_cell_length_b   8.75890600\n_cell_length_c   10.03259800\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   MgAl2O4\n_chemical_formula_sum   'Mg4 Al8 O16'\n_cell_volume   247.32160735\n_cell_formula_units_Z   4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n  1  'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n  Mg  Mg0  1  0.75000000  0.74556000  0.15181800  1.0\n  Mg  Mg1  1  0.25000000  0.25444000  0.84818200  1.0\n  Mg  Mg2  1  0.75000000  0.24556000  0.34818200  1.0\n  Mg  Mg3  1  0.25000000  0.75444000  0.65181800  1.0\n  Al  Al4  1  0.25000000  0.44130300  0.61667000  1.0\n  Al  Al5  1  0.75000000  0.55869700  0.38333000  1.0\n  Al  Al6  1  0.25000000  0.94130300  0.88333000  1.0\n  Al  Al7  1  0.75000000  0.05869700  0.11667000  1.0\n  Al  Al8  1  0.75000000  0.08672300  0.60352300  1.0\n  Al  Al9  1  0.25000000  0.91327700  0.39647700  1.0\n  Al  Al10  1  0.75000000  0.58672300  0.89647700  1.0\n  Al  Al11  1  0.25000000  0.41327700  0.10352300  1.0\n  O  O12  1  0.25000000  0.41181500  0.42966500  1.0\n  O  O13  1  0.75000000  0.58818500  0.57033500  1.0\n  O  O14  1  0.25000000  0.91181500  0.07033500  1.0\n  O  O15  1  0.75000000  0.08818500  0.92966500  1.0\n  O  O16  1  0.25000000  0.53694100  0.78360100  1.0\n  O  O17  1  0.75000000  0.46305900  0.21639900  1.0\n  O  O18  1  0.25000000  0.03694100  0.71639900  1.0\n  O  O19  1  0.75000000  0.96305900  0.28360100  1.0\n  O  O20  1  0.25000000  0.11985000  0.47069100  1.0\n  O  O21  1  0.75000000  0.88015000  0.52930900  1.0\n  O  O22  1  0.25000000  0.61985000  0.02930900  1.0\n  O  O23  1  0.75000000  0.38015000  0.97069100  1.0\n  O  O24  1  0.75000000  0.29933800  0.66836500  1.0\n  O  O25  1  0.25000000  0.70066200  0.33163500  1.0\n  O  O26  1  0.75000000  0.79933800  0.83163500  1.0\n  O  O27  1  0.25000000  0.20066200  0.16836500  1.0\n", "composition": {"Al": 8.0, "Mg": 4.0, "O": 16.0}, "description": "", "elements": ["Al", "Mg", "O"], "formula": "MgAl2O4", "identifiers": {"materials_project_id": "mp-5857"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 4.9766, "density": 3.8207371800748198, "energy_above_hull": 0.0988991514285642, "formation_energy_per_atom": -3.271102225714285, "is_stable": false, "ordering": "NM", "theoretical": false, "total_magnetization": 0.0016046, "volume": 247.32160734733927}, "record_id": "mp-5857", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 2.814484, "alpha": 90.0, "b": 8.758906, "beta": 90.0, "c": 10.032598, "gamma": 90.0, "matrix": [[2.814484, 0.0, 0.0], [0.0, 8.758906, 0.0], [0.0, 0.0, 10.032598]], "pbc": [true, true, true], "volume": 247.32160734733927}, "properties": {}, "sites": [{"abc": [0.75, 0.74556, 0.151818], "label": "Mg", "properties": {"magmom": 0.0}, "species": [{"element": "Mg", "occu": 1.0}], "xyz": [2.110863, 6.53028995736, 1.5231289631640001]}, {"abc": [0.25, 0.25444, 0.848182], "label": "Mg", "properties": {"magmom": 0.0}, "species": [{"element": "Mg", "occu": 1.0}], "xyz": [0.703621, 2.2286160426399997, 8.509469036836]}, {"abc": [0.75, 0.24556, 0.348182], "label": "Mg", "properties": {"magmom": 0.0}, "species": [{"element": "Mg", "occu": 1.0}], "xyz": [2.110863, 2.15083695736, 3.493170036836]}, {"abc": [0.25, 0.75444, 0.651818], "label": "Mg", "properties": {"magmom": 0.0}, "species": [{"element": "Mg", "occu": 1.0}], "xyz": [0.703621, 6.6080690426399995, 6.539427963164]}, {"abc": [0.25, 0.441303, 0.61667], "label": "Al", "properties": {"magmom": 0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [0.703621, 3.8653314945179997, 6.1868022086600005]}, {"abc": [0.75, 0.558697, 0.38333], "label": "Al", "properties": {"magmom": 0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [2.110863, 4.8935745054819995, 3.84579579134]}, {"abc": [0.25, 0.941303, 0.88333], "label": "Al", "properties": {"magmom": 0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [0.703621, 8.244784494517999, 8.862094791339999]}, {"abc": [0.75, 0.058697, 0.11667], "label": "Al", "properties": {"magmom": 0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [2.110863, 0.514121505482, 1.17050320866]}, {"abc": [0.75, 0.086723, 0.603523], "label": "Al", "properties": {"magmom": 0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [2.110863, 0.7595986050379999, 6.054903642754001]}, {"abc": [0.25, 0.913277, 0.396477], "label": "Al", "properties": {"magmom": 0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [0.703621, 7.999307394962, 3.9776943572460004]}, {"abc": [0.75, 0.586723, 0.896477], "label": "Al", "properties": {"magmom": 0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [2.110863, 5.1390516050379995, 8.993993357246]}, {"abc": [0.25, 0.413277, 0.103523], "label": "Al", "properties": {"magmom": 0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [0.703621, 3.6198543949619997, 1.038604642754]}, {"abc": [0.25, 0.411815, 0.429665], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.703621, 3.6070488743899998, 4.31065621967]}, {"abc": [0.75, 0.588185, 0.570335], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.110863, 5.151857125609999, 5.721941780330001]}, {"abc": [0.25, 0.911815, 0.070335], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.703621, 7.98650187439, 0.7056427803299999]}, {"abc": [0.75, 0.088185, 0.929665], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.110863, 0.7724041256099999, 9.32695521967]}, {"abc": [0.25, 0.536941, 0.783601], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.703621, 4.703015746546, 7.861553825398]}, {"abc": [0.75, 0.463059, 0.216399], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.110863, 4.055890253454, 2.171044174602]}, {"abc": [0.25, 0.036941, 0.716399], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.703621, 0.323562746546, 7.187343174602]}, {"abc": [0.75, 0.963059, 0.283601], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.110863, 8.435343253454, 2.845254825398]}, {"abc": [0.25, 0.11985, 0.470691], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.703621, 1.0497548841, 4.7222535852180005]}, {"abc": [0.75, 0.88015, 0.529309], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.110863, 7.709151115899999, 5.3103444147820005]}, {"abc": [0.25, 0.61985, 0.029309], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.703621, 5.4292078841, 0.294045414782]}, {"abc": [0.75, 0.38015, 0.970691], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.110863, 3.3296981159, 9.738552585218]}, {"abc": [0.75, 0.299338, 0.668365], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.110863, 2.621873404228, 6.70543736227]}, {"abc": [0.25, 0.700662, 0.331635], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.703621, 6.137032595772, 3.32716063773]}, {"abc": [0.75, 0.799338, 0.831635], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.110863, 7.001326404227999, 8.34345963773]}, {"abc": [0.25, 0.200662, 0.168365], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.703621, 1.757579595772, 1.6891383622699998]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Orthorhombic", "hall": "-P 2ac 2n", "number": 62, "point_group": "mmm", "symbol": "Pnma", "symprec": 0.1, "version": "2.7.0"}}}
{"cif": "# generated using pymatgen\ndata_MgAl2O4\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   19.18593380\n_cell_length_b   19.18593380\n_cell_length_c   19.18593414\n_cell_angle_alpha   17.29148206\n_cell_angle_beta   17.29148206\n_cell_angle_gamma   17.29148324\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   MgAl2O4\n_chemical_formula_sum   'Mg8 Al16 O32'\n_cell_volume   544.44830114\n_cell_formula_units_Z   8\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  Mg  Mg0  1  0.15522600  0.15522600  0.15522600  1.0\n  Mg  Mg1  1  0.40521800  0.40521800  0.40521800  1.0\n  Mg  Mg2  1  0.49954700  0.49954700  0.49954700  1.0\n  Mg  Mg3  1  0.65592400  0.65592400  0.65592400  1.0\n  Mg  Mg4  1  0.74931800  0.74931800  0.74931800  1.0\n  Mg  Mg5  1  0.90639400  0.90639400  0.90639400  1.0\n  Mg  Mg6  1  0.34474500  0.34474500  0.34474500  1.0\n  Mg  Mg7  1  0.59351900  0.59351900  0.59351900  1.0\n  Al  Al8  1  0.62033200  0.13488100  0.62033200  1.0\n  Al  Al9  1  0.62033200  0.62033200  0.13488100  1.0\n  Al  Al10  1  0.13488100  0.62033200  0.62033200  1.0\n  Al  Al11  1  0.87206900  0.38021800  0.87206900  1.0\n  Al  Al12  1  0.87206900  0.87206900  0.38021800  1.0\n  Al  Al13  1  0.38021800  0.87206900  0.87206900  1.0\n  Al  Al14  1  0.12496500  0.62582900  0.12496500  1.0\n  Al  Al15  1  0.12496500  0.12496500  0.62582900  1.0\n  Al  Al16  1  0.09522300  0.09522300  0.09522300  1.0\n  Al  Al17  1  0.00017500  0.00017500  0.00017500  1.0\n  Al  Al18  1  0.62582900  0.12496500  0.12496500  1.0\n  Al  Al19  1  0.37260900  0.88053000  0.37260900  1.0\n  Al  Al20  1  0.37260900  0.37260900  0.88053000  1.0\n  Al  Al21  1  0.25055200  0.25055200  0.25055200  1.0\n  Al  Al22  1  0.88053000  0.37260900  0.37260900  1.0\n  Al  Al23  1  0.84416600  0.84416600  0.84416600  1.0\n  O  O24  1  0.78246500  0.32373700  0.32373700  1.0\n  O  O25  1  0.43999700  0.43999700  0.43999700  1.0\n  O  O26  1  0.32373700  0.32373700  0.78246500  1.0\n  O  O27  1  0.32373700  0.78246500  0.32373700  1.0\n  O  O28  1  0.93265400  0.45331100  0.93265400  1.0\n  O  O29  1  0.03349000  0.57207800  0.57207800  1.0\n  O  O30  1  0.93265400  0.93265400  0.45331100  1.0\n  O  O31  1  0.68993400  0.68993400  0.68993400  1.0\n  O  O32  1  0.57207800  0.57207800  0.03349000  1.0\n  O  O33  1  0.81135800  0.81135800  0.81135800  1.0\n  O  O34  1  0.45331100  0.93265400  0.93265400  1.0\n  O  O35  1  0.57207800  0.03349000  0.57207800  1.0\n  O  O36  1  0.16786000  0.73060000  0.16786000  1.0\n  O  O37  1  0.27462600  0.82953900  0.82953900  1.0\n  O  O38  1  0.94084600  0.94084600  0.94084600  1.0\n  O  O39  1  0.16786000  0.16786000  0.73060000  1.0\n  O  O40  1  0.82953900  0.82953900  0.27462600  1.0\n  O  O41  1  0.06249800  0.06249800  0.06249800  1.0\n  O  O42  1  0.73060000  0.16786000  0.16786000  1.0\n  O  O43  1  0.82953900  0.27462600  0.82953900  1.0\n  O  O44  1  0.42082100  0.97432000  0.42082100  1.0\n  O  O45  1  0.52355800  0.08079400  0.08079400  1.0\n  O  O46  1  0.19072900  0.19072900  0.19072900  1.0\n  O  O47  1  0.42082100  0.42082100  0.97432000  1.0\n  O  O48  1  0.30938500  0.30938500  0.30938500  1.0\n  O  O49  1  0.08079400  0.08079400  0.52355800  1.0\n  O  O50  1  0.97432000  0.42082100  0.42082100  1.0\n  O  O51  1  0.08079400  0.52355800  0.08079400  1.0\n  O  O52  1  0.68657800  0.19535100  0.68657800  1.0\n  O  O53  1  0.68657800  0.68657800  0.19535100  1.0\n  O  O54  1  0.55799800  0.55799800  0.55799800  1.0\n  O  O55  1  0.19535100  0.68657800  0.68657800  1.0\n", "composition": {"Al": 16.0, "Mg": 8.0, "O": 32.0}, "description": "", "elements": ["Al", "Mg", "O"], "formula": "MgAl2O4", "identifiers": {"materials_project_id": "mp-33302"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 4.2658, "density": 3.471223470259302, "energy_above_hull": 0.020615211071421058, "formation_energy_per_atom": -3.349386166071428, "is_stable": false, "ordering": "NM", "theoretical": true, "total_magnetization": 0.0009313, "volume": 544.4483011387663}, "record_id": "mp-33302", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 19.18593379694835, "alpha": 17.291482064167234, "b": 19.18593379694835, "beta": 17.291482064167234, "c": 19.185934141315013, "gamma": 17.29148323813753, "matrix": [[18.967918, -2.884119, 0.0], [18.967918, 2.884119, 0.0], [18.529381, 0.0, 4.976154]], "pbc": [true, true, true], "volume": 544.4483011387663}, "properties": {}, "sites": [{"abc": [0.155226, 0.155226, 0.155226], "label": "Mg", "properties": {"magmom": -0.0}, "species": [{"element": "Mg", "occu": 1.0}], "xyz": [8.764869774042001, 0.0, 0.7724284808040001]}, {"abc": [0.405218, 0.405218, 0.405218], "label": "Mg", "properties": {"magmom": -0.0}, "species": [{"element": "Mg", "occu": 1.0}], "xyz": [22.880722302306, 0.0, 2.0164271715720004]}, {"abc": [0.499547, 0.499547, 0.499547], "label": "Mg", "properties": {"magmom": -0.0}, "species": [{"element": "Mg", "occu": 1.0}], "xyz": [28.207029756699, 0.0, 2.4858228022380002]}, {"abc": [0.655924, 0.655924, 0.655924], "label": "Mg", "properties": {"magmom": -0.0}, "species": [{"element": "Mg", "occu": 1.0}], "xyz": [37.036890995507996, 0.0, 3.263978836296]}, {"abc": [0.749318, 0.749318, 0.749318], "label": "Mg", "properties": {"magmom": -0.0}, "species": [{"element": "Mg", "occu": 1.0}], "xyz": [42.310403472006, 0.0, 3.7287217629720004]}, {"abc": [0.906394, 0.906394, 0.906394], "label": "Mg", "properties": {"magmom": -0.0}, "species": [{"element": "Mg", "occu": 1.0}], "xyz": [51.17973389749801, 0.0, 4.510356128676]}, {"abc": [0.344745, 0.344745, 0.344745], "label": "Mg", "properties": {"magmom": -0.0}, "species": [{"element": "Mg", "occu": 1.0}], "xyz": [19.466101234665, 0.0, 1.7155042107300003]}, {"abc": [0.593519, 0.593519, 0.593519], "label": "Mg", "properties": {"magmom": -0.0}, "species": [{"element": "Mg", "occu": 1.0}], "xyz": [33.513179128623, 0.0, 2.9534419459260004]}, {"abc": [0.620332, 0.134881, 0.620332], "label": "Al", "properties": {"magmom": -0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [25.819186231026002, -1.4000984526690001, 3.086867563128]}, {"abc": [0.620332, 0.620332, 0.134881], "label": "Al", "properties": {"magmom": -0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [26.032074456213003, 0.0, 0.671188627674]}, {"abc": [0.134881, 0.620332, 0.620332], "label": "Al", "properties": {"magmom": -0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [25.819186231026002, 1.4000984526690001, 3.086867563128]}, {"abc": [0.872069, 0.380218, 0.872069], "label": "Al", "properties": {"magmom": -0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [39.912175887755005, -1.4185568142690002, 4.339549642626]}, {"abc": [0.872069, 0.872069, 0.380218], "label": "Al", "properties": {"magmom": -0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [40.127870749742, 0.0, 1.8920233215720001]}, {"abc": [0.380218, 0.872069, 0.872069], "label": "Al", "properties": {"magmom": -0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [39.912175887755005, 1.4185568142690002, 4.339549642626]}, {"abc": [0.124965, 0.625829, 0.124965], "label": "Al", "properties": {"magmom": -0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [16.556523123557, 1.4445513788159998, 0.6218450846100001]}, {"abc": [0.124965, 0.124965, 0.625829], "label": "Al", "properties": {"magmom": -0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [16.336875727589, 0.0, 3.114221481666]}, {"abc": [0.095223, 0.095223, 0.095223], "label": "Al", "properties": {"magmom": -0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [5.376787358391001, 0.0, 0.47384431234200003]}, {"abc": [0.000175, 0.000175, 0.000175], "label": "Al", "properties": {"magmom": -0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [0.009881412975, 0.0, 0.00087082695]}, {"abc": [0.625829, 0.124965, 0.124965], "label": "Al", "properties": {"magmom": -0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [16.556523123557, -1.4445513788159998, 0.6218450846100001]}, {"abc": [0.372609, 0.88053, 0.372609], "label": "Al", "properties": {"magmom": -0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [30.673651919631002, 1.4649046065990003, 1.8541597657860003]}, {"abc": [0.372609, 0.372609, 0.88053], "label": "Al", "properties": {"magmom": -0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [30.450909768054004, 0.0, 4.38165288162]}, {"abc": [0.250552, 0.250552, 0.250552], "label": "Al", "properties": {"magmom": -0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [14.147473049784, 0.0, 1.246785337008]}, {"abc": [0.88053, 0.372609, 0.372609], "label": "Al", "properties": {"magmom": -0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [30.673651919631002, -1.4649046065990003, 1.8541597657860003]}, {"abc": [0.844166, 0.844166, 0.844166], "label": "Al", "properties": {"magmom": -0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [47.666016374022, 0.0, 4.200700017564]}, {"abc": [0.782465, 0.323737, 0.323737], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [26.980995044232998, -1.3230261406319999, 1.6109651674980001]}, {"abc": [0.439997, 0.439997, 0.439997], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [24.844526084349006, 0.0, 2.1894928315380002]}, {"abc": [0.323737, 0.323737, 0.782465], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [26.779825843297, 0.0, 3.89366633961]}, {"abc": [0.323737, 0.782465, 0.323737], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [26.980995044232998, 1.3230261406319999, 1.6109651674980001]}, {"abc": [0.932654, 0.453311, 0.932654], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [43.570371778044006, -1.382482253817, 4.641029932716]}, {"abc": [0.03349, 0.572078, 0.572078], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [22.086615391142, 1.553351883972, 2.846748228012]}, {"abc": [0.932654, 0.932654, 0.453311], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [43.780581419235006, 0.0, 2.255745345894]}, {"abc": [0.689934, 0.689934, 0.689934], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [38.957273025678006, 0.0, 3.433217833836]}, {"abc": [0.572078, 0.572078, 0.03349], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [22.322806156898, 0.0, 0.16665139746]}, {"abc": [0.811358, 0.811358, 0.811358], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [45.813505534686, 0.0, 4.037442357132]}, {"abc": [0.453311, 0.932654, 0.932654], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [43.570371778044006, 1.382482253817, 4.641029932716]}, {"abc": [0.572078, 0.03349, 0.572078], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [22.086615391142, -1.553351883972, 2.846748228012]}, {"abc": [0.16786, 0.7306, 0.16786], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [20.15225750094, 1.62300912606, 0.83529721044]}, {"abc": [0.274626, 0.829539, 0.829539], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [36.314555363829, 1.6004351266470003, 4.127913813006001]}, {"abc": [0.940846, 0.940846, 0.940846], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [53.125073553582, 0.0, 4.681794586284]}, {"abc": [0.16786, 0.16786, 0.7306], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [19.90547518956, 0.0, 3.6355781124]}, {"abc": [0.829539, 0.829539, 0.274626], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [36.55790524611, 0.0, 1.366581268404]}, {"abc": [0.062498, 0.062498, 0.062498], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [3.528963132066, 0.0, 0.310999672692]}, {"abc": [0.7306, 0.16786, 0.16786], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [20.15225750094, -1.62300912606, 0.83529721044]}, {"abc": [0.829539, 0.274626, 0.829539], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [36.314555363829, -1.6004351266470003, 4.127913813006001]}, {"abc": [0.420821, 0.97432, 0.420821], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [34.260472728239, 1.5963569823809998, 2.0940701024340003]}, {"abc": [0.523558, 0.080794, 0.080794], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [12.96036198765, -1.276984064916, 0.40204338627600006]}, {"abc": [0.190729, 0.190729, 0.190729], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [10.769554373193001, 0.0, 0.949096876266]}, {"abc": [0.420821, 0.420821, 0.97432], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [34.017742937276, 0.0, 4.84836636528]}, {"abc": [0.309385, 0.309385, 0.309385], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [17.469491161545, 0.0, 1.5395474052900002]}, {"abc": [0.080794, 0.080794, 0.523558], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [12.766193591381999, 0.0, 2.605305235932]}, {"abc": [0.97432, 0.420821, 0.420821], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [34.260472728239, -1.5963569823809998, 2.0940701024340003]}, {"abc": [0.080794, 0.523558, 0.080794], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [12.96036198765, 1.276984064916, 0.40204338627600006]}, {"abc": [0.686578, 0.195351, 0.686578], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [29.450222302040004, -1.4167571240130004, 3.416517861012]}, {"abc": [0.686578, 0.686578, 0.195351], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [29.665643516939003, 0.0, 0.972096660054]}, {"abc": [0.557998, 0.557998, 0.557998], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [31.507478155565998, 0.0, 2.776683979692]}, {"abc": [0.195351, 0.686578, 0.686578], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [29.450222302040004, 1.4167571240130004, 3.416517861012]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Trigonal", "hall": "R 3 -2\"", "number": 160, "point_group": "3m", "symbol": "R3m", "symprec": 0.1, "version": "2.7.0"}}}
{"cif": "# generated using pymatgen\ndata_MgAl2O4\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   5.76342348\n_cell_length_b   5.76342348\n_cell_length_c   14.18451400\n_cell_angle_alpha   90.00000000\n_cell_angle_beta   90.00000000\n_cell_angle_gamma   119.99999407\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   MgAl2O4\n_chemical_formula_sum   'Mg6 Al12 O24'\n_cell_volume   408.04323438\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  Mg  Mg0  1  0.33333300  0.66666700  0.95499500  1.0\n  Mg  Mg1  1  0.00000000  0.00000000  0.99852900  1.0\n  Mg  Mg2  1  0.00000000  0.00000000  0.62118300  1.0\n  Mg  Mg3  1  0.66666700  0.33333300  0.66408100  1.0\n  Mg  Mg4  1  0.66666700  0.33333300  0.29054000  1.0\n  Mg  Mg5  1  0.00000000  0.00000000  0.37790700  1.0\n  Al  Al6  1  0.83808100  0.16191900  0.83415400  1.0\n  Al  Al7  1  0.50284700  0.00569300  0.49964300  1.0\n  Al  Al8  1  0.32383900  0.16191900  0.83415400  1.0\n  Al  Al9  1  0.50284700  0.49715300  0.49964300  1.0\n  Al  Al10  1  0.99430700  0.49715300  0.49964300  1.0\n  Al  Al11  1  0.83808100  0.67616100  0.83415400  1.0\n  Al  Al12  1  0.33333300  0.66666700  0.33546200  1.0\n  Al  Al13  1  0.16921400  0.83078600  0.16806000  1.0\n  Al  Al14  1  0.33333300  0.66666700  0.71431900  1.0\n  Al  Al15  1  0.66157200  0.83078600  0.16806000  1.0\n  Al  Al16  1  0.16921400  0.33842800  0.16806000  1.0\n  Al  Al17  1  0.66666700  0.33333300  0.04348900  1.0\n  O  O18  1  0.69399600  0.84699800  0.90648700  1.0\n  O  O19  1  0.00000000  0.00000000  0.76003700  1.0\n  O  O20  1  0.15300200  0.84699800  0.90648700  1.0\n  O  O21  1  0.15300200  0.30600400  0.90648700  1.0\n  O  O22  1  0.50689700  0.01379500  0.75798700  1.0\n  O  O23  1  0.35886600  0.17943300  0.57039500  1.0\n  O  O24  1  0.66666700  0.33333300  0.91188100  1.0\n  O  O25  1  0.50689700  0.49310300  0.75798700  1.0\n  O  O26  1  0.66666700  0.33333300  0.42655300  1.0\n  O  O27  1  0.82056700  0.17943300  0.57039500  1.0\n  O  O28  1  0.98620500  0.49310300  0.75798700  1.0\n  O  O29  1  0.82056700  0.64113400  0.57039500  1.0\n  O  O30  1  0.03836700  0.51918300  0.24640600  1.0\n  O  O31  1  0.18712700  0.37425400  0.42187100  1.0\n  O  O32  1  0.33333300  0.66666700  0.58313100  1.0\n  O  O33  1  0.48081700  0.51918300  0.24640600  1.0\n  O  O34  1  0.18712700  0.81287300  0.42187100  1.0\n  O  O35  1  0.33333300  0.66666700  0.09617300  1.0\n  O  O36  1  0.48081700  0.96163300  0.24640600  1.0\n  O  O37  1  0.62574600  0.81287300  0.42187100  1.0\n  O  O38  1  0.83640900  0.67281900  0.09120900  1.0\n  O  O39  1  0.00000000  0.00000000  0.23305500  1.0\n  O  O40  1  0.83640900  0.16359100  0.09120900  1.0\n  O  O41  1  0.32718100  0.16359100  0.09120900  1.0\n", "composition": {"Al": 12.0, "Mg": 6.0, "O": 24.0}, "description": "", "elements": ["Al", "Mg", "O"], "formula": "MgAl2O4", "identifiers": {"materials_project_id": "mp-33335"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 4.251799999999999, "density": 3.4737159484555016, "energy_above_hull": 0.027027743571419904, "formation_energy_per_atom": -3.342973633571429, "is_stable": false, "ordering": "NM", "theoretical": true, "total_magnetization": 0.0017282, "volume": 408.0432343847773}, "record_id": "mp-33335", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 5.763423483172566, "alpha": 90.0, "b": 5.763423483172566, "beta": 90.0, "c": 14.184514, "gamma": 119.99999406723654, "matrix": [[2.881712, -4.991271, 0.0], [2.881712, 4.991271, 0.0], [0.0, 0.0, 14.184514]], "pbc": [true, true, true], "volume": 408.0432343847773}, "properties": {}, "sites": [{"abc": [0.333333, 0.666667, 0.954995], "label": "Mg", "properties": {"magmom": 0.0}, "species": [{"element": "Mg", "occu": 1.0}], "xyz": [2.881712, 1.663760327514, 13.546139947430001]}, {"abc": [0.0, 0.0, 0.998529], "label": "Mg", "properties": {"magmom": 0.0}, "species": [{"element": "Mg", "occu": 1.0}], "xyz": [0.0, 0.0, 14.163648579906]}, {"abc": [0.0, 0.0, 0.621183], "label": "Mg", "properties": {"magmom": 0.0}, "species": [{"element": "Mg", "occu": 1.0}], "xyz": [0.0, 0.0, 8.811178960062001]}, {"abc": [0.666667, 0.333333, 0.664081], "label": "Mg", "properties": {"magmom": 0.0}, "species": [{"element": "Mg", "occu": 1.0}], "xyz": [2.881712, -1.663760327514, 9.419666241634001]}, {"abc": [0.666667, 0.333333, 0.29054], "label": "Mg", "properties": {"magmom": 0.0}, "species": [{"element": "Mg", "occu": 1.0}], "xyz": [2.881712, -1.663760327514, 4.12116869756]}, {"abc": [0.0, 0.0, 0.377907], "label": "Mg", "properties": {"magmom": 0.0}, "species": [{"element": "Mg", "occu": 1.0}], "xyz": [0.0, 0.0, 5.360427132198]}, {"abc": [0.838081, 0.161919, 0.834154], "label": "Al", "properties": {"magmom": 0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [2.881712, -3.3749077819020004, 11.832069091155999]}, {"abc": [0.502847, 0.005693, 0.499643], "label": "Al", "properties": {"magmom": 0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [1.46546582048, -2.4814303427340003, 7.087193128502]}, {"abc": [0.323839, 0.161919, 0.834154], "label": "Al", "properties": {"magmom": 0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [1.399814657696, -0.8081866003199999, 11.832069091155999]}, {"abc": [0.502847, 0.497153, 0.499643], "label": "Al", "properties": {"magmom": 0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [2.881712, -0.028420297074000178, 7.087193128502]}, {"abc": [0.994307, 0.497153, 0.499643], "label": "Al", "properties": {"magmom": 0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [4.29795817952, -2.4814303427340003, 7.087193128502]}, {"abc": [0.838081, 0.676161, 0.834154], "label": "Al", "properties": {"magmom": 0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [4.363609342304, -0.80818660032, 11.832069091155999]}, {"abc": [0.333333, 0.666667, 0.335462], "label": "Al", "properties": {"magmom": 0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [2.881712, 1.663760327514, 4.758365435468]}, {"abc": [0.169214, 0.830786, 0.16806], "label": "Al", "properties": {"magmom": 0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [2.881712, 3.3020851380120004, 2.38384942284]}, {"abc": [0.333333, 0.666667, 0.714319], "label": "Al", "properties": {"magmom": 0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [2.881712, 1.663760327514, 10.132267855966]}, {"abc": [0.661572, 0.830786, 0.16806], "label": "Al", "properties": {"magmom": 0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [4.300545956896, 0.8445929309940001, 2.38384942284]}, {"abc": [0.169214, 0.338428, 0.16806], "label": "Al", "properties": {"magmom": 0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [1.4628780431039998, 0.844592930994, 2.38384942284]}, {"abc": [0.666667, 0.333333, 0.043489], "label": "Al", "properties": {"magmom": 0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [2.881712, -1.663760327514, 0.616870329346]}, {"abc": [0.693996, 0.846998, 0.906487], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [4.4407009017279995, 0.7636744455420006, 12.858077542318]}, {"abc": [0.0, 0.0, 0.760037], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 0.0, 10.780755467018]}, {"abc": [0.153002, 0.846998, 0.906487], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.8817120000000003, 3.4639221089160004, 12.858077542318]}, {"abc": [0.153002, 0.306004, 0.906487], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.322723098272, 0.763674445542, 12.858077542318]}, {"abc": [0.506897, 0.013795, 0.757987], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.500484384704, -2.4612057126420006, 10.751677213317999]}, {"abc": [0.358866, 0.179433, 0.570395], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.551222687888, -0.8955987293430001, 8.09077586303]}, {"abc": [0.666667, 0.333333, 0.911881], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.881712, -1.663760327514, 12.934588810834]}, {"abc": [0.506897, 0.493103, 0.757987], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.8817120000000003, -0.06884959217400022, 10.751677213317999]}, {"abc": [0.666667, 0.333333, 0.426553], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.881712, -1.663760327514, 6.050447000242]}, {"abc": [0.820567, 0.179433, 0.570395], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.881712, -3.2000735413140005, 8.09077586303]}, {"abc": [0.986205, 0.493103, 0.757987], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [4.262939615296, -2.461205712642, 10.751677213317999]}, {"abc": [0.820567, 0.641134, 0.570395], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [4.212201312112, -0.8955987293430003, 8.09077586303]}, {"abc": [0.038367, 0.519183, 0.246406], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.6066985255999997, 2.399882957136, 3.4951493566839997]}, {"abc": [0.187127, 0.374254, 0.421871], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.6177383642719998, 0.934001568417, 5.984035105694]}, {"abc": [0.333333, 0.666667, 0.583131], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.881712, 1.663760327514, 8.271429833333999]}, {"abc": [0.480817, 0.519183, 0.246406], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.8817119999999994, 0.19149510318599994, 3.4951493566839997]}, {"abc": [0.187127, 0.812873, 0.421871], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.881712, 3.1232678631660002, 5.984035105694]}, {"abc": [0.333333, 0.666667, 0.096173], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.881712, 1.663760327514, 1.364167264922]}, {"abc": [0.480817, 0.961633, 0.246406], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [4.1567254744, 2.399882957136, 3.4951493566839997]}, {"abc": [0.625746, 0.812873, 0.421871], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [4.145685635727999, 0.934001568417, 5.984035105694]}, {"abc": [0.836409, 0.672819, 0.091209], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [4.349160438336, -0.8165220228900001, 1.293755337426]}, {"abc": [0.0, 0.0, 0.233055], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 0.0, 3.3057719102700003]}, {"abc": [0.836409, 0.163591, 0.091209], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.881712, -3.358216971678, 1.293755337426]}, {"abc": [0.327181, 0.163591, 0.091209], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.4142635616639998, -0.8165220228900001, 1.293755337426]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Trigonal", "hall": "P 3 -2\"", "number": 156, "point_group": "3m", "symbol": "P3m1", "symprec": 0.1, "version": "2.7.0"}}}
{"cif": "# generated using pymatgen\ndata_MgAl2O4\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   5.77365260\n_cell_length_b   5.77365260\n_cell_length_c   14.15949100\n_cell_angle_alpha   90.00000000\n_cell_angle_beta   90.00000000\n_cell_angle_gamma   120.00000690\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   MgAl2O4\n_chemical_formula_sum   'Mg6 Al12 O24'\n_cell_volume   408.77049541\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  Mg  Mg0  1  0.33333300  0.66666700  0.00396300  1.0\n  Mg  Mg1  1  0.00000000  0.00000000  0.66645500  1.0\n  Mg  Mg2  1  0.66666700  0.33333300  0.96151800  1.0\n  Mg  Mg3  1  0.66666700  0.33333300  0.58432900  1.0\n  Mg  Mg4  1  0.66666700  0.33333300  0.33453400  1.0\n  Mg  Mg5  1  0.33333300  0.66666700  0.24632500  1.0\n  Al  Al6  1  0.00000000  0.00000000  0.91415400  1.0\n  Al  Al7  1  0.49763300  0.99526600  0.79082200  1.0\n  Al  Al8  1  0.49763300  0.50236700  0.79082200  1.0\n  Al  Al9  1  0.16644900  0.33289800  0.45750500  1.0\n  Al  Al10  1  0.00473400  0.50236700  0.79082200  1.0\n  Al  Al11  1  0.33333300  0.66666700  0.62308300  1.0\n  Al  Al12  1  0.16644900  0.83355100  0.45750500  1.0\n  Al  Al13  1  0.83055800  0.66111700  0.12579300  1.0\n  Al  Al14  1  0.66710200  0.83355100  0.45750500  1.0\n  Al  Al15  1  0.83055800  0.16944200  0.12579300  1.0\n  Al  Al16  1  0.00000000  0.00000000  0.29089300  1.0\n  Al  Al17  1  0.33888300  0.16944200  0.12579300  1.0\n  O  O18  1  0.34047200  0.17023600  0.86689400  1.0\n  O  O19  1  0.82976400  0.17023600  0.86689400  1.0\n  O  O20  1  0.66666700  0.33333300  0.72606200  1.0\n  O  O21  1  0.82976400  0.65952800  0.86689400  1.0\n  O  O22  1  0.03596100  0.51798000  0.53709900  1.0\n  O  O23  1  0.18582600  0.37165300  0.71156500  1.0\n  O  O24  1  0.48202000  0.51798000  0.53709900  1.0\n  O  O25  1  0.18582600  0.81417400  0.71156500  1.0\n  O  O26  1  0.33333300  0.66666700  0.38758400  1.0\n  O  O27  1  0.33333300  0.66666700  0.86217100  1.0\n  O  O28  1  0.48202000  0.96403900  0.53709900  1.0\n  O  O29  1  0.62834700  0.81417400  0.71156500  1.0\n  O  O30  1  0.70830200  0.85415100  0.20308500  1.0\n  O  O31  1  0.85169000  0.70338000  0.37994600  1.0\n  O  O32  1  0.14584900  0.85415100  0.20308500  1.0\n  O  O33  1  0.85169000  0.14831000  0.37994600  1.0\n  O  O34  1  0.00000000  0.00000000  0.04307400  1.0\n  O  O35  1  0.00000000  0.00000000  0.52832100  1.0\n  O  O36  1  0.14584900  0.29169800  0.20308500  1.0\n  O  O37  1  0.29662000  0.14831000  0.37994600  1.0\n  O  O38  1  0.51285000  0.02570000  0.05384800  1.0\n  O  O39  1  0.51285000  0.48715000  0.05384800  1.0\n  O  O40  1  0.66666700  0.33333300  0.19798000  1.0\n  O  O41  1  0.97430000  0.48715000  0.05384800  1.0\n", "composition": {"Al": 12.0, "Mg": 6.0, "O": 24.0}, "description": "", "elements": ["Al", "Mg", "O"], "formula": "MgAl2O4", "identifiers": {"materials_project_id": "mp-34144"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 4.5897, "density": 3.467535712215195, "energy_above_hull": 0.00998684571427777, "formation_energy_per_atom": -3.3600145314285714, "is_stable": false, "ordering": "NM", "theoretical": true, "total_magnetization": 0.0018363, "volume": 408.7704954122191}, "record_id": "mp-34144", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 5.773652602224696, "alpha": 90.0, "b": 5.773652602224696, "beta": 90.0, "c": 14.159491, "gamma": 120.00000690080738, "matrix": [[2.886826, -5.00013, 0.0], [2.886826, 5.00013, 0.0], [0.0, 0.0, 14.159491]], "pbc": [true, true, true], "volume": 408.7704954122191}, "properties": {}, "sites": [{"abc": [0.333333, 0.666667, 0.003963], "label": "Mg", "properties": {"magmom": 0.0}, "species": [{"element": "Mg", "occu": 1.0}], "xyz": [2.886826, 1.6667133334200004, 0.056114062833]}, {"abc": [0.0, 0.0, 0.666455], "label": "Mg", "properties": {"magmom": 0.0}, "species": [{"element": "Mg", "occu": 1.0}], "xyz": [0.0, 0.0, 9.436663574405]}, {"abc": [0.666667, 0.333333, 0.961518], "label": "Mg", "properties": {"magmom": 0.0}, "species": [{"element": "Mg", "occu": 1.0}], "xyz": [2.886826, -1.6667133334200004, 13.614605467337999]}, {"abc": [0.666667, 0.333333, 0.584329], "label": "Mg", "properties": {"magmom": 0.0}, "species": [{"element": "Mg", "occu": 1.0}], "xyz": [2.886826, -1.6667133334200004, 8.273801216538999]}, {"abc": [0.666667, 0.333333, 0.334534], "label": "Mg", "properties": {"magmom": 0.0}, "species": [{"element": "Mg", "occu": 1.0}], "xyz": [2.886826, -1.6667133334200004, 4.736831162194]}, {"abc": [0.333333, 0.666667, 0.246325], "label": "Mg", "properties": {"magmom": 0.0}, "species": [{"element": "Mg", "occu": 1.0}], "xyz": [2.886826, 1.6667133334200004, 3.4878366205749995]}, {"abc": [0.0, 0.0, 0.914154], "label": "Al", "properties": {"magmom": 0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [0.0, 0.0, 12.943955335614]}, {"abc": [0.497633, 0.995266, 0.790822], "label": "Al", "properties": {"magmom": 0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [4.309739648574, 2.48822969229, 11.197636991602]}, {"abc": [0.497633, 0.502367, 0.790822], "label": "Al", "properties": {"magmom": 0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [2.886826, 0.023670615420000374, 11.197636991602]}, {"abc": [0.166449, 0.332898, 0.457505], "label": "Al", "properties": {"magmom": 0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [1.4415279026220003, 0.8322666383700001, 6.478037929955]}, {"abc": [0.004734, 0.502367, 0.790822], "label": "Al", "properties": {"magmom": 0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [1.463912351426, 2.4882296922900005, 11.197636991602]}, {"abc": [0.333333, 0.666667, 0.623083], "label": "Al", "properties": {"magmom": 0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [2.886826, 1.6667133334200004, 8.822538130753001]}, {"abc": [0.166449, 0.833551, 0.457505], "label": "Al", "properties": {"magmom": 0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [2.886826, 3.33559672326, 6.478037929955]}, {"abc": [0.830558, 0.661117, 0.125793], "label": "Al", "properties": {"magmom": 0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [4.306206173550001, -0.8472270273300007, 1.7811648513629996]}, {"abc": [0.667102, 0.833551, 0.457505], "label": "Al", "properties": {"magmom": 0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [4.332124097378, 0.8322666383700001, 6.478037929955]}, {"abc": [0.830558, 0.169442, 0.125793], "label": "Al", "properties": {"magmom": 0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [2.8868260000000006, -3.305665945080001, 1.7811648513629996]}, {"abc": [0.0, 0.0, 0.290893], "label": "Al", "properties": {"magmom": 0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [0.0, 0.0, 4.118896815463]}, {"abc": [0.338883, 0.169442, 0.125793], "label": "Al", "properties": {"magmom": 0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [1.46744582645, -0.8472270273299999, 1.7811648513629996]}, {"abc": [0.340472, 0.170236, 0.866894], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.474325132808, -0.8512021306800001, 12.274777790954]}, {"abc": [0.829764, 0.170236, 0.866894], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.8868259999999997, -3.2977257386400005, 12.274777790954]}, {"abc": [0.666667, 0.333333, 0.726062], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.886826, -1.6667133334200004, 10.280668354442]}, {"abc": [0.829764, 0.659528, 0.866894], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [4.299326867192, -0.8512021306800004, 12.274777790954]}, {"abc": [0.035961, 0.51798, 0.537099], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.5991312812660001, 2.41015766247, 7.6050484566089995]}, {"abc": [0.185826, 0.371653, 0.711565], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.6093448716540002, 0.9291591575100001, 10.075398213415]}, {"abc": [0.48202, 0.51798, 0.537099], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.886826, 0.17980467479999973, 7.6050484566089995]}, {"abc": [0.185826, 0.814174, 0.711565], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.886826, 3.14182168524, 10.075398213415]}, {"abc": [0.333333, 0.666667, 0.387584], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.886826, 1.6667133334200004, 5.487992159744]}, {"abc": [0.333333, 0.666667, 0.862171], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.886826, 1.6667133334200004, 12.207902514960999]}, {"abc": [0.48202, 0.964039, 0.537099], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [4.174520718734, 2.4101576624699996, 7.6050484566089995]}, {"abc": [0.628347, 0.814174, 0.711565], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [4.164307128346, 0.92915915751, 10.075398213415]}, {"abc": [0.708302, 0.854151, 0.203085], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [4.510529944178, 0.7292639603700004, 2.8755802297349997]}, {"abc": [0.85169, 0.70338, 0.379946], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [4.48921650782, -0.7415692802999998, 5.379841967486]}, {"abc": [0.145849, 0.854151, 0.203085], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.886826, 3.5416020792600005, 2.8755802297349997]}, {"abc": [0.85169, 0.14831, 0.379946], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.886826, -3.5169914394, 5.379841967486]}, {"abc": [0.0, 0.0, 0.043074], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 0.0, 0.609905915334]}, {"abc": [0.0, 0.0, 0.528321], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 0.0, 7.480756444611]}, {"abc": [0.145849, 0.291698, 0.203085], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.263122055822, 0.7292639603700001, 2.8755802297349997]}, {"abc": [0.29662, 0.14831, 0.379946], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.28443549218, -0.7415692803, 5.379841967486]}, {"abc": [0.51285, 0.0257, 0.053848], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.5547001423000002, -2.4358133295, 0.762460271368]}, {"abc": [0.51285, 0.48715, 0.053848], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.886826, -0.12850334100000005, 0.762460271368]}, {"abc": [0.666667, 0.333333, 0.19798], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.886826, -1.6667133334200004, 2.8032960281799997]}, {"abc": [0.9743, 0.48715, 0.053848], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [4.2189518577000005, -2.4358133295, 0.762460271368]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Trigonal", "hall": "P 3 -2\"", "number": 156, "point_group": "3m", "symbol": "P3m1", "symprec": 0.1, "version": "2.7.0"}}}
{"cif": "# generated using pymatgen\ndata_MgAl2O4\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   5.78746268\n_cell_length_b   5.78746268\n_cell_length_c   5.78746304\n_cell_angle_alpha   59.55600628\n_cell_angle_beta   59.55600628\n_cell_angle_gamma   59.55600760\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   MgAl2O4\n_chemical_formula_sum   'Mg2 Al4 O8'\n_cell_volume   135.68865105\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  Mg  Mg0  1  0.62202200  0.62202200  0.62202200  1.0\n  Mg  Mg1  1  0.99866500  0.99866500  0.99866500  1.0\n  Al  Al2  1  0.99644300  0.51042700  0.99644300  1.0\n  Al  Al3  1  0.99644300  0.99644300  0.51042700  1.0\n  Al  Al4  1  0.51042700  0.99644300  0.99644300  1.0\n  Al  Al5  1  0.38029000  0.38029000  0.38029000  1.0\n  O  O6  1  0.75256200  0.75256200  0.21201000  1.0\n  O  O7  1  0.75256200  0.21201000  0.75256200  1.0\n  O  O8  1  0.21201000  0.75256200  0.75256200  1.0\n  O  O9  1  0.76013500  0.76013500  0.76013500  1.0\n  O  O10  1  0.24584700  0.24584700  0.24584700  1.0\n  O  O11  1  0.77041700  0.25108900  0.25108900  1.0\n  O  O12  1  0.25108900  0.77041700  0.25108900  1.0\n  O  O13  1  0.25108900  0.25108900  0.77041700  1.0\n", "composition": {"Al": 4.0, "Mg": 2.0, "O": 8.0}, "description": "", "elements": ["Al", "Mg", "O"], "formula": "MgAl2O4", "identifiers": {"materials_project_id": "mp-34330"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 4.356599999999999, "density": 3.4820556225991557, "energy_above_hull": 0.05053768785713508, "formation_energy_per_atom": -3.319463689285714, "is_stable": false, "ordering": "NM", "theoretical": true, "total_magnetization": 0.0001011, "volume": 135.6886510506821}, "record_id": "mp-34330", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 5.7874626752831855, "alpha": 59.556006277798495, "b": 5.7874626752831855, "beta": 59.556006277798495, "c": 5.787463037474019, "gamma": 59.556007596860866, "matrix": [[5.023264, -2.87429, 0.0], [5.023264, 2.87429, 0.0], [3.378608, 0.0, 4.698908]], "pbc": [true, true, true], "volume": 135.6886510506821}, "properties": {}, "sites": [{"abc": [0.622022, 0.622022, 0.622022], "label": "Mg", "properties": {"magmom": -0.0}, "species": [{"element": "Mg", "occu": 1.0}], "xyz": [8.350729944991999, 0.0, 2.922824151976]}, {"abc": [0.998665, 0.998665, 0.998665], "label": "Mg", "properties": {"magmom": -0.0}, "species": [{"element": "Mg", "occu": 1.0}], "xyz": [13.40721344344, 0.0, 4.69263495782]}, {"abc": [0.996443, 0.510427, 0.996443], "label": "Al", "properties": {"magmom": 0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [10.935996115023999, -1.39695092864, 4.682193984244]}, {"abc": [0.996443, 0.996443, 0.510427], "label": "Al", "properties": {"magmom": 0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [11.735325245519999, 0.0, 2.398449513716]}, {"abc": [0.510427, 0.996443, 0.996443], "label": "Al", "properties": {"magmom": 0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [10.935996115023999, 1.39695092864, 4.682193984244]}, {"abc": [0.38029, 0.38029, 0.38029], "label": "Al", "properties": {"magmom": 0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [5.105444969440001, 0.0, 1.7869477233200002]}, {"abc": [0.752562, 0.752562, 0.21201], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [8.276933886816, 0.0, 0.9962154850800001]}, {"abc": [0.752562, 0.21201, 0.752562], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [7.387911796704, -1.5537032080799997, 3.536219602296]}, {"abc": [0.21201, 0.752562, 0.752562], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [7.387911796704, 1.5537032080799997, 3.536219602296]}, {"abc": [0.760135, 0.760135, 0.760135], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [10.20491575336, 0.0, 3.5718044325800005]}, {"abc": [0.245847, 0.245847, 0.245847], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [3.300529410192, 0.0, 1.155212435076]}, {"abc": [0.770417, 0.251089, 0.251089], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [5.979625619696, -1.4926992771199998, 1.1798441108120001]}, {"abc": [0.251089, 0.770417, 0.251089], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [5.979625619696, 1.4926992771199998, 1.1798441108120001]}, {"abc": [0.251089, 0.251089, 0.770417], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [5.125509708528, 0.0, 3.620118604636]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Trigonal", "hall": "R 3 -2\"", "number": 160, "point_group": "3m", "symbol": "R3m", "symprec": 0.1, "version": "2.7.0"}}}
{"cif": "# generated using pymatgen\ndata_MgAl2O4\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   5.67867134\n_cell_length_b   5.67867134\n_cell_length_c   5.67867134\n_cell_angle_alpha   120.39214127\n_cell_angle_beta   119.61511938\n_cell_angle_gamma   89.99502955\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   MgAl2O4\n_chemical_formula_sum   'Mg2 Al4 O8'\n_cell_volume   129.47216407\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  Mg  Mg0  1  0.50000000  0.50000000  0.50000000  1.0\n  Mg  Mg1  1  0.50000000  0.00000000  -0.00000000  1.0\n  Al  Al2  1  0.11570419  0.86570419  0.25000000  1.0\n  Al  Al3  1  -0.00000000  0.50000000  0.50000000  1.0\n  Al  Al4  1  0.50000000  0.50000000  -0.00000000  1.0\n  Al  Al5  1  0.88429581  0.13429581  0.75000000  1.0\n  O  O6  1  0.23531153  0.73458123  0.50073030  1.0\n  O  O7  1  0.73385093  0.73458123  0.99926970  1.0\n  O  O8  1  0.24653828  0.26125048  0.51471220  1.0\n  O  O9  1  0.24653828  0.73182608  0.98528780  1.0\n  O  O10  1  0.75346172  0.26817392  0.01471220  1.0\n  O  O11  1  0.26614907  0.26541877  0.00073030  1.0\n  O  O12  1  0.75346172  0.73874952  0.48528780  1.0\n  O  O13  1  0.76468847  0.26541877  0.49926970  1.0\n", "composition": {"Al": 4.0, "Mg": 2.0, "O": 8.0}, "description": "", "elements": ["Al", "Mg", "O"], "formula": "MgAl2O4", "identifiers": {"materials_project_id": "mp-38307"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 4.5367999999999995, "density": 3.6492433233859605, "energy_above_hull": 0.039576402142854405, "formation_energy_per_atom": -3.330424974999995, "is_stable": false, "ordering": "NM", "theoretical": true, "total_magnetization": 0.0, "volume": 129.47216407469776}, "record_id": "mp-38307", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 5.678671340785746, "alpha": 120.3921412734876, "b": 5.678671340785746, "beta": 119.61511938051805, "c": 5.678671340785746, "gamma": 89.99502955027799, "matrix": [[-2.82248973, 2.85583737, 4.01560118], [2.82248973, -2.85583737, 4.01560118], [2.82248973, 2.85583737, -4.01560118]], "pbc": [true, true, true], "volume": 129.47216407469776}, "properties": {}, "sites": [{"abc": [0.5, 0.5, 0.5], "label": "Mg", "properties": {"magmom": -0.0}, "species": [{"element": "Mg", "occu": 1.0}], "xyz": [1.411244865, 1.427918685, 2.00780059]}, {"abc": [0.5, 0.0, -0.0], "label": "Mg", "properties": {"magmom": -0.0}, "species": [{"element": "Mg", "occu": 1.0}], "xyz": [-1.411244865, 1.427918685, 2.00780059]}, {"abc": [0.11570419, 0.86570419, 0.25], "label": "Al", "properties": {"magmom": -0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [2.82248973, -1.4279186850000003, 2.9370443537898883]}, {"abc": [-0.0, 0.5, 0.5], "label": "Al", "properties": {"magmom": -0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [2.82248973, 0.0, 0.0]}, {"abc": [0.5, 0.5, -0.0], "label": "Al", "properties": {"magmom": -0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [0.0, 0.0, 4.01560118]}, {"abc": [0.88429581, 0.13429581, 0.75], "label": "Al", "properties": {"magmom": -0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [0.0, 4.2837560550000005, 1.0785568262101117]}, {"abc": [0.23531153, 0.73458123, 0.5007303], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.82248973, 0.004171236062621819, 1.8839693279877028]}, {"abc": [0.73385093, 0.73458123, 0.9992697], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.82248973, 2.8516661339373783, 1.8839693279877023]}, {"abc": [0.24653828, 0.26125048, 0.5147122], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.4942949318114118, 1.4279186849999999, -0.02780177383365867]}, {"abc": [0.24653828, 0.73182608, 0.9852878], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [4.150684528188588, 1.427918685, -0.027801773833659116]}, {"abc": [0.75346172, 0.26817392, 0.0147122], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-1.3281947981885878, 1.4279186850000003, 4.0434029538336596]}, {"abc": [0.26614907, 0.26541877, 0.0007303], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.0538445116559103e-16, 0.0041712360626219094, 2.131631852012297]}, {"abc": [0.75346172, 0.73874952, 0.4852878], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.3281947981885882, 1.427918685, 4.0434029538336596]}, {"abc": [0.76468847, 0.26541877, 0.4992697], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.220446049250313e-16, 2.8516661339373783, 2.131631852012297]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Orthorhombic", "hall": "-I 2b 2", "number": 74, "point_group": "mmm", "symbol": "Imma", "symprec": 0.1, "version": "2.7.0"}}}
{"cif": "# generated using pymatgen\ndata_MgAl2O4\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   5.70726513\n_cell_length_b   5.70726513\n_cell_length_c   27.99881732\n_cell_angle_alpha   90.00000000\n_cell_angle_beta   90.00000000\n_cell_angle_gamma   120.00000100\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   MgAl2O4\n_chemical_formula_sum   'Mg12 Al24 O48'\n_cell_volume   789.81687749\n_cell_formula_units_Z   12\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  Mg  Mg0  1  0.33333300  0.66666700  0.97720318  1.0\n  Mg  Mg1  1  0.66666700  0.33333300  0.99908732  1.0\n  Mg  Mg2  1  0.66666700  0.33333300  0.80987974  1.0\n  Mg  Mg3  1  0.00000000  0.00000000  0.83160370  1.0\n  Mg  Mg4  1  0.00000000  0.00000000  0.64524083  1.0\n  Mg  Mg5  1  0.33333300  0.66666700  0.47951667  1.0\n  Mg  Mg6  1  0.66666700  0.33333300  0.68939428  1.0\n  Mg  Mg7  1  0.66666700  0.33333300  0.31266995  1.0\n  Mg  Mg8  1  0.00000000  0.00000000  0.52111494  1.0\n  Mg  Mg9  1  0.00000000  0.00000000  0.14580256  1.0\n  Mg  Mg10  1  0.33333300  0.66666700  0.35446012  1.0\n  Mg  Mg11  1  0.66666700  0.33333300  0.18707934  1.0\n  Al  Al12  1  0.82886088  0.65772276  0.91664096  1.0\n  Al  Al13  1  0.82886088  0.17113912  0.91664096  1.0\n  Al  Al14  1  0.16397399  0.32794697  0.74960651  1.0\n  Al  Al15  1  0.34227724  0.17113912  0.91664096  1.0\n  Al  Al16  1  0.16397399  0.83602601  0.74960651  1.0\n  Al  Al17  1  0.33333300  0.66666700  0.85647556  1.0\n  Al  Al18  1  0.33333300  0.66666700  0.66702063  1.0\n  Al  Al19  1  0.49993752  0.99987505  0.58376362  1.0\n  Al  Al20  1  0.67205303  0.83602601  0.74960651  1.0\n  Al  Al21  1  0.49993752  0.50006248  0.58376362  1.0\n  Al  Al22  1  0.66666700  0.33333300  0.50044910  1.0\n  Al  Al23  1  0.83317015  0.66633930  0.41690481  1.0\n  Al  Al24  1  0.00012495  0.50006248  0.58376362  1.0\n  Al  Al25  1  0.83317015  0.16682985  0.41690481  1.0\n  Al  Al26  1  0.66730503  0.83365251  0.25026796  1.0\n  Al  Al27  1  0.00000000  0.00000000  0.33374198  1.0\n  Al  Al28  1  0.16634749  0.33269497  0.25026796  1.0\n  Al  Al29  1  0.33366070  0.16682985  0.41690481  1.0\n  Al  Al30  1  0.16634749  0.83365251  0.25026796  1.0\n  Al  Al31  1  0.00480666  0.50240333  0.08372738  1.0\n  Al  Al32  1  0.33333300  0.66666700  0.16755136  1.0\n  Al  Al33  1  0.49759667  0.99519334  0.08372738  1.0\n  Al  Al34  1  0.49759667  0.50240333  0.08372738  1.0\n  Al  Al35  1  0.00000000  0.00000000  0.02144553  1.0\n  O  O36  1  0.51396106  0.48603894  0.95340512  1.0\n  O  O37  1  0.66666700  0.33333300  0.88006246  1.0\n  O  O38  1  0.51396106  0.02792211  0.95340512  1.0\n  O  O39  1  0.97207789  0.48603894  0.95340512  1.0\n  O  O40  1  0.84629610  0.15370390  0.78542326  1.0\n  O  O41  1  0.68004871  0.84002486  0.87935549  1.0\n  O  O42  1  0.00000000  0.00000000  0.95595629  1.0\n  O  O43  1  0.15997514  0.31995129  0.87935549  1.0\n  O  O44  1  0.00000000  0.00000000  0.71342873  1.0\n  O  O45  1  0.84629610  0.69259220  0.78542326  1.0\n  O  O46  1  0.15997514  0.84002486  0.87935549  1.0\n  O  O47  1  0.30740780  0.15370390  0.78542326  1.0\n  O  O48  1  0.18500867  0.81499133  0.62250097  1.0\n  O  O49  1  0.04171729  0.52085915  0.71100547  1.0\n  O  O50  1  0.47914085  0.95828271  0.71100547  1.0\n  O  O51  1  0.33333300  0.66666700  0.79154186  1.0\n  O  O52  1  0.33333300  0.66666700  0.54844537  1.0\n  O  O53  1  0.18500867  0.37001835  0.62250097  1.0\n  O  O54  1  0.47914085  0.52085915  0.71100547  1.0\n  O  O55  1  0.62998165  0.81499133  0.62250097  1.0\n  O  O56  1  0.51808367  0.48191633  0.45588322  1.0\n  O  O57  1  0.37015016  0.18507558  0.54393861  1.0\n  O  O58  1  0.81492442  0.62984984  0.54393861  1.0\n  O  O59  1  0.51808367  0.03616835  0.45588322  1.0\n  O  O60  1  0.66666700  0.33333300  0.61882720  1.0\n  O  O61  1  0.66666700  0.33333300  0.38173121  1.0\n  O  O62  1  0.81492442  0.18507558  0.54393861  1.0\n  O  O63  1  0.96383165  0.48191633  0.45588322  1.0\n  O  O64  1  0.85150033  0.14849967  0.28921433  1.0\n  O  O65  1  0.70329345  0.85164672  0.37709432  1.0\n  O  O66  1  0.00000000  0.00000000  0.21498310  1.0\n  O  O67  1  0.14835328  0.29670655  0.37709432  1.0\n  O  O68  1  0.00000000  0.00000000  0.45143659  1.0\n  O  O69  1  0.85150033  0.70299966  0.28921433  1.0\n  O  O70  1  0.14835328  0.85164672  0.37709432  1.0\n  O  O71  1  0.29700034  0.14849967  0.28921433  1.0\n  O  O72  1  0.18583735  0.81416265  0.12335210  1.0\n  O  O73  1  0.03565673  0.51782837  0.21051517  1.0\n  O  O74  1  0.48217163  0.96434327  0.21051517  1.0\n  O  O75  1  0.33333300  0.66666700  0.28471772  1.0\n  O  O76  1  0.33333300  0.66666700  0.04815149  1.0\n  O  O77  1  0.18583735  0.37167470  0.12335210  1.0\n  O  O78  1  0.48217163  0.51782837  0.21051517  1.0\n  O  O79  1  0.62832530  0.81416265  0.12335210  1.0\n  O  O80  1  0.33945789  0.16972895  0.04569586  1.0\n  O  O81  1  0.83027105  0.66054211  0.04569586  1.0\n  O  O82  1  0.66666700  0.33333300  0.11609668  1.0\n  O  O83  1  0.83027105  0.16972895  0.04569586  1.0\n", "composition": {"Al": 24.0, "Mg": 12.0, "O": 48.0}, "description": "", "elements": ["Al", "Mg", "O"], "formula": "MgAl2O4", "identifiers": {"materials_project_id": "mp-530146"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 4.1229, "density": 3.5892529809059113, "energy_above_hull": 0.013208006071424805, "formation_energy_per_atom": -3.356793371071424, "is_stable": false, "ordering": "NM", "theoretical": true, "total_magnetization": 0.0, "volume": 789.8168774851948}, "record_id": "mp-530146", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 5.707265125934999, "alpha": 90.0, "b": 5.707265125934999, "beta": 90.0, "c": 27.99881732, "gamma": 120.00000099617131, "matrix": [[2.85363252, -4.94263661, 0.0], [2.85363252, 4.94263661, 0.0], [-0.0, 0.0, 27.99881732]], "pbc": [true, true, true], "volume": 789.8168774851948}, "properties": {}, "sites": [{"abc": [0.333333, 0.666667, 0.97720318], "label": "Mg", "properties": {"magmom": 0.0}, "species": [{"element": "Mg", "occu": 1.0}], "xyz": [2.85363252, 1.6475488317577403, 27.360533321343077]}, {"abc": [0.666667, 0.333333, 0.99908732], "label": "Mg", "properties": {"magmom": 0.0}, "species": [{"element": "Mg", "occu": 1.0}], "xyz": [2.85363252, -1.6475488317577403, 27.97326335940838]}, {"abc": [0.666667, 0.333333, 0.80987974], "label": "Mg", "properties": {"magmom": -0.0}, "species": [{"element": "Mg", "occu": 1.0}], "xyz": [2.85363252, -1.6475488317577403, 22.675674891429097]}, {"abc": [0.0, 0.0, 0.8316037], "label": "Mg", "properties": {"magmom": 0.0}, "species": [{"element": "Mg", "occu": 1.0}], "xyz": [0.0, 0.0, 23.283920078936085]}, {"abc": [0.0, 0.0, 0.64524083], "label": "Mg", "properties": {"magmom": 0.0}, "species": [{"element": "Mg", "occu": 1.0}], "xyz": [0.0, 0.0, 18.065980126575177]}, {"abc": [0.333333, 0.666667, 0.47951667], "label": "Mg", "properties": {"magmom": -0.0}, "species": [{"element": "Mg", "occu": 1.0}], "xyz": [2.85363252, 1.6475488317577403, 13.425899645224725]}, {"abc": [0.666667, 0.333333, 0.68939428], "label": "Mg", "properties": {"magmom": 0.0}, "species": [{"element": "Mg", "occu": 1.0}], "xyz": [2.85363252, -1.6475488317577403, 19.30222450717293]}, {"abc": [0.666667, 0.333333, 0.31266995], "label": "Mg", "properties": {"magmom": 0.0}, "species": [{"element": "Mg", "occu": 1.0}], "xyz": [2.85363252, -1.6475488317577403, 8.754388811503533]}, {"abc": [0.0, 0.0, 0.52111494], "label": "Mg", "properties": {"magmom": 0.0}, "species": [{"element": "Mg", "occu": 1.0}], "xyz": [0.0, 0.0, 14.590602007782762]}, {"abc": [0.0, 0.0, 0.14580256], "label": "Mg", "properties": {"magmom": 0.0}, "species": [{"element": "Mg", "occu": 1.0}], "xyz": [0.0, 0.0, 4.0822992422283395]}, {"abc": [0.333333, 0.666667, 0.35446012], "label": "Mg", "properties": {"magmom": 0.0}, "species": [{"element": "Mg", "occu": 1.0}], "xyz": [2.85363252, 1.6475488317577403, 9.924464147105278]}, {"abc": [0.666667, 0.333333, 0.18707934], "label": "Mg", "properties": {"magmom": -0.0}, "species": [{"element": "Mg", "occu": 1.0}], "xyz": [2.85363252, -1.6475488317577403, 5.238000265006169]}, {"abc": [0.82886088, 0.65772276, 0.91664096], "label": "Al", "properties": {"magmom": -0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [4.2421634188039725, -0.8458735372785737, 25.664862787069428]}, {"abc": [0.82886088, 0.17113912, 0.91664096], "label": "Al", "properties": {"magmom": -0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [2.85363252, -3.250879650169634, 25.664862787069428]}, {"abc": [0.16397399, 0.32794697, 0.74960651], "label": "Al", "properties": {"magmom": 0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [1.4037616487256193, 0.8104588539987979, 20.988095735372752]}, {"abc": [0.34227724, 0.17113912, 0.91664096], "label": "Al", "properties": {"magmom": -0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [1.4651016211960273, -0.8458735372785731, 25.664862787069428]}, {"abc": [0.16397399, 0.83602601, 0.74960651], "label": "Al", "properties": {"magmom": 0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [2.85363252, 3.3217089178764523, 20.988095735372752]}, {"abc": [0.333333, 0.666667, 0.85647556], "label": "Al", "properties": {"magmom": 0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [2.85363252, 1.6475488317577403, 23.9803027434847]}, {"abc": [0.333333, 0.666667, 0.66702063], "label": "Al", "properties": {"magmom": 0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [2.85363252, 1.6475488317577403, 18.67578876804131]}, {"abc": [0.49993752, 0.99987505, 0.58376362], "label": "Al", "properties": {"magmom": 0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [4.2799139236567765, 2.4710095384909727, 16.3446909544419]}, {"abc": [0.67205303, 0.83602601, 0.74960651], "label": "Al", "properties": {"magmom": 0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [4.303503391274381, 0.8104588539987976, 20.988095735372752]}, {"abc": [0.49993752, 0.50006248, 0.58376362], "label": "Al", "properties": {"magmom": 0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [2.85363252, 0.000617631870785118, 16.3446909544419]}, {"abc": [0.666667, 0.333333, 0.5004491], "label": "Al", "properties": {"magmom": 0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [2.85363252, -1.6475488317577403, 14.011982928858412]}, {"abc": [0.83317015, 0.6663393, 0.41690481], "label": "Al", "properties": {"magmom": 0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [4.279048930567314, -0.824584266887419, 11.67284161501931]}, {"abc": [0.00012495, 0.50006248, 0.58376362], "label": "Al", "properties": {"magmom": 0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [1.4273511163432235, 2.471009538490973, 16.3446909544419]}, {"abc": [0.83317015, 0.16682985, 0.41690481], "label": "Al", "properties": {"magmom": 0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [2.8536325200000006, -3.2934779614983833, 11.67284161501931]}, {"abc": [0.66730503, 0.83365251, 0.25026796], "label": "Al", "properties": {"magmom": 0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [4.283181247283201, 0.822195144629243, 7.007206893089068]}, {"abc": [0.0, 0.0, 0.33374198], "label": "Al", "properties": {"magmom": 0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [0.0, 0.0, 9.344380730035093]}, {"abc": [0.16634749, 0.33269497, 0.25026796], "label": "Al", "properties": {"magmom": 0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [1.424083792716799, 0.8221951446292429, 7.007206893089068]}, {"abc": [0.3336607, 0.16682985, 0.41690481], "label": "Al", "properties": {"magmom": 0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [1.428216109432686, -0.8245842668874185, 11.67284161501931]}, {"abc": [0.16634749, 0.83365251, 0.25026796], "label": "Al", "properties": {"magmom": 0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [2.85363252, 3.2982462218887827, 7.007206893089068]}, {"abc": [0.00480666, 0.50240333, 0.08372738], "label": "Al", "properties": {"magmom": 0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [1.447390921932875, 2.4594395181560893, 2.3442676173022217]}, {"abc": [0.333333, 0.666667, 0.16755136], "label": "Al", "properties": {"magmom": -0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [2.85363252, 1.6475488317577403, 4.691239920357556]}, {"abc": [0.49759667, 0.99519334, 0.08372738], "label": "Al", "properties": {"magmom": 0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [4.259874118067126, 2.459439518156089, 2.3442676173022217]}, {"abc": [0.49759667, 0.50240333, 0.08372738], "label": "Al", "properties": {"magmom": 0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [2.8536325200000006, 0.02375757368782283, 2.3442676173022217]}, {"abc": [0.0, 0.0, 0.02144553], "label": "Al", "properties": {"magmom": 0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [0.0, 0.0, 0.6004494768005796]}, {"abc": [0.51396106, 0.48603894, 0.95340512], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.8536325199999997, -0.1380088925408134, 26.69421578683268]}, {"abc": [0.666667, 0.333333, 0.88006246], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.85363252, -1.6475488317577403, 24.640708047729806]}, {"abc": [0.51396106, 0.02792211, 0.95340512], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.5463354359526884, -2.4023139081559592, 26.69421578683268]}, {"abc": [0.97207789, 0.48603894, 0.95340512], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [4.160929604047311, -2.40231390815596, 26.69421578683268]}, {"abc": [0.8462961, 0.1537039, 0.78542326], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.8536325199999997, -3.423231563520442, 21.99092237561886]}, {"abc": [0.68004871, 0.84002486, 0.87935549], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [4.337731372144496, 0.7907039757168515, 24.62091372384909]}, {"abc": [0.0, 0.0, 0.95595629], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 0.0, 26.765645529614943]}, {"abc": [0.15997514, 0.31995129, 0.87935549], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.3695336678555035, 0.7907039757168515, 24.62091372384909]}, {"abc": [0.0, 0.0, 0.71342873], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 0.0, 19.975160682109603]}, {"abc": [0.8462961, 0.6925922, 0.78542326], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [4.391421697527516, -0.7597025232397785, 21.99092237561886]}, {"abc": [0.15997514, 0.84002486, 0.87935549], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.8536325199999997, 3.361238642692249, 24.62091372384909]}, {"abc": [0.3074078, 0.1537039, 0.78542326], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.315843342472484, -0.759702523239779, 21.99092237561886]}, {"abc": [0.18500867, 0.81499133, 0.62250097], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.85363252, 3.1137753589811825, 17.429290940552804]}, {"abc": [0.04171729, 0.52085915, 0.71100547], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.6053864241698288, 2.368224098619495, 19.90731226805074]}, {"abc": [0.47914085, 0.95828271, 0.71100547], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [4.101878615830172, 2.368224098619495, 19.90731226805074]}, {"abc": [0.333333, 0.666667, 0.79154186], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.85363252, 1.6475488317577403, 22.162235939273017]}, {"abc": [0.333333, 0.666667, 0.54844537], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.85363252, 1.6475488317577403, 15.35582172462981]}, {"abc": [0.18500867, 0.37001835, 0.62250097], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.5838431537506903, 0.9144356175723848, 17.429290940552804]}, {"abc": [0.47914085, 0.52085915, 0.71100547], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.85363252, 0.2061983968869634, 19.90731226805074]}, {"abc": [0.62998165, 0.81499133, 0.62250097], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [4.123421886249309, 0.9144356175723849, 17.429290940552804]}, {"abc": [0.51808367, 0.48191633, 0.45588322], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.85363252, -0.1787620187703176, 12.76419099603337]}, {"abc": [0.37015016, 0.18507558, 0.54393861], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.5844102276050647, -0.914756394688374, 15.229637774684726]}, {"abc": [0.81492442, 0.62984984, 0.54393861], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [4.122854812394936, -0.9147563946883732, 15.229637774684726]}, {"abc": [0.51808367, 0.03616835, 0.45588322], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.5816315885476904, -2.3819323035518654, 12.76419099603337]}, {"abc": [0.666667, 0.333333, 0.6188272], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.85363252, -1.6475488317577403, 17.326429725447106]}, {"abc": [0.666667, 0.333333, 0.38173121], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.85363252, -1.6475488317577403, 10.688022414132558]}, {"abc": [0.81492442, 0.18507558, 0.54393861], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.85363252, -3.113113935350032, 15.229637774684726]}, {"abc": [0.96383165, 0.48191633, 0.45588322], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [4.12563345145231, -2.381932303551866, 12.76419099603337]}, {"abc": [0.85150033, 0.14849967, 0.28921433], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.85363252, -3.4746767989701626, 8.097659191996197]}, {"abc": [0.70329345, 0.85164672, 0.37709432], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [4.437227835766329, 0.7332563035152146, 10.558194978089622]}, {"abc": [0.0, 0.0, 0.2149831], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 0.0, 6.0192725437872925]}, {"abc": [0.14835328, 0.29670655, 0.37709432], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.2700372042336716, 0.7332563035152148, 10.558194978089622]}, {"abc": [0.0, 0.0, 0.45143659], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 0.0, 12.63969061497374]}, {"abc": [0.85150033, 0.70299966, 0.28921433], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [4.435971723803675, -0.7339848481515285, 8.097659191996197]}, {"abc": [0.14835328, 0.85164672, 0.37709432], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.85363252, 3.4761239041168386, 10.558194978089622]}, {"abc": [0.29700034, 0.14849967, 0.28921433], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.2712933161963251, -0.7339848481515285, 8.097659191996197]}, {"abc": [0.18583735, 0.81416265, 0.1233521], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.85363252, 3.1055836307692326, 3.4537129139383724]}, {"abc": [0.03565673, 0.51782837, 0.21051517], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.5794430806954523, 2.3831992001677405, 5.894175787918744]}, {"abc": [0.48217163, 0.96434327, 0.21051517], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [4.127821959304548, 2.3831992001677405, 5.894175787918744]}, {"abc": [0.333333, 0.666667, 0.28471772], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.85363252, 1.6475488317577403, 7.971759430046911]}, {"abc": [0.333333, 0.666667, 0.04815149], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.85363252, 1.6475488317577403, 1.3481847721958067]}, {"abc": [0.18583735, 0.3716747, 0.1233521], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.5909345161718664, 0.9185264896153835, 3.4537129139383724]}, {"abc": [0.48217163, 0.51782837, 0.21051517], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.8536325200000006, 0.17623830851725142, 5.894175787918744]}, {"abc": [0.6283253, 0.81416265, 0.1233521], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [4.116330523828134, 0.9185264896153833, 3.4537129139383724]}, {"abc": [0.33945789, 0.16972895, 0.04569586], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.453032125380037, -0.8389084726204934, 1.279430036420295]}, {"abc": [0.83027105, 0.66054211, 0.04569586], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [4.254232914619964, -0.8389084726204943, 1.279430036420295]}, {"abc": [0.666667, 0.333333, 0.11609668], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.85363252, -1.6475488317577403, 3.2505697347784976]}, {"abc": [0.83027105, 0.16972895, 0.04569586], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.8536325200000006, -3.2648195659062815, 1.279430036420295]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Trigonal", "hall": "P 3 -2\"", "number": 156, "point_group": "3m", "symbol": "P3m1", "symprec": 0.1, "version": "2.7.0"}}}
{"cif": "# generated using pymatgen\ndata_MgAl2O4\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   18.94873871\n_cell_length_b   18.94873871\n_cell_length_c   18.94873812\n_cell_angle_alpha   17.33170004\n_cell_angle_beta   17.33170004\n_cell_angle_gamma   17.33169960\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   MgAl2O4\n_chemical_formula_sum   'Mg8 Al16 O32'\n_cell_volume   526.89009372\n_cell_formula_units_Z   8\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  Mg  Mg0  1  0.15518742  0.15518742  0.15518742  1.0\n  Mg  Mg1  1  0.49911824  0.49911824  0.49911824  1.0\n  Mg  Mg2  1  0.40585878  0.40585878  0.40585878  1.0\n  Mg  Mg3  1  0.65636905  0.65636905  0.65636905  1.0\n  Mg  Mg4  1  0.09465964  0.09465964  0.09465964  1.0\n  Mg  Mg5  1  0.90626859  0.90626859  0.90626859  1.0\n  Mg  Mg6  1  0.34388170  0.34388170  0.34388170  1.0\n  Mg  Mg7  1  0.59347675  0.59347675  0.59347675  1.0\n  Al  Al8  1  0.62206482  0.12999278  0.62206482  1.0\n  Al  Al9  1  0.75009052  0.75009052  0.75009052  1.0\n  Al  Al10  1  0.12999278  0.62206482  0.62206482  1.0\n  Al  Al11  1  0.87513359  0.37521830  0.87513359  1.0\n  Al  Al12  1  0.62206482  0.62206482  0.12999278  1.0\n  Al  Al13  1  0.00019095  0.00019095  0.00019095  1.0\n  Al  Al14  1  0.37521830  0.87513359  0.87513359  1.0\n  Al  Al15  1  0.12486206  0.62570142  0.12486206  1.0\n  Al  Al16  1  0.87513359  0.87513359  0.37521830  1.0\n  Al  Al17  1  0.25043251  0.25043251  0.25043251  1.0\n  Al  Al18  1  0.62570142  0.12486206  0.12486206  1.0\n  Al  Al19  1  0.12486206  0.12486206  0.62570142  1.0\n  Al  Al20  1  0.37300511  0.87955402  0.37300511  1.0\n  Al  Al21  1  0.87955402  0.37300511  0.37300511  1.0\n  Al  Al22  1  0.37300511  0.37300511  0.87955402  1.0\n  Al  Al23  1  0.84430188  0.84430188  0.84430188  1.0\n  O  O24  1  0.32226972  0.78378447  0.32226972  1.0\n  O  O25  1  0.44005927  0.44005927  0.44005927  1.0\n  O  O26  1  0.78378447  0.32226972  0.32226972  1.0\n  O  O27  1  0.32226972  0.32226972  0.78378447  1.0\n  O  O28  1  0.91801745  0.91801745  0.48034558  1.0\n  O  O29  1  0.57963282  0.02450527  0.57963282  1.0\n  O  O30  1  0.48034558  0.91801745  0.91801745  1.0\n  O  O31  1  0.69088945  0.69088945  0.69088945  1.0\n  O  O32  1  0.81205478  0.81205478  0.81205478  1.0\n  O  O33  1  0.02450527  0.57963282  0.57963282  1.0\n  O  O34  1  0.57963282  0.57963282  0.02450527  1.0\n  O  O35  1  0.91801745  0.48034558  0.91801745  1.0\n  O  O36  1  0.82956639  0.27490471  0.82956639  1.0\n  O  O37  1  0.17029691  0.17029691  0.72538922  1.0\n  O  O38  1  0.05940828  0.05940828  0.05940828  1.0\n  O  O39  1  0.72538922  0.17029691  0.17029691  1.0\n  O  O40  1  0.94088291  0.94088291  0.94088291  1.0\n  O  O41  1  0.27490471  0.82956639  0.82956639  1.0\n  O  O42  1  0.82956639  0.82956639  0.27490471  1.0\n  O  O43  1  0.17029691  0.72538922  0.17029691  1.0\n  O  O44  1  0.08089971  0.52337199  0.08089971  1.0\n  O  O45  1  0.42082747  0.42082747  0.97429286  1.0\n  O  O46  1  0.97429286  0.42082747  0.42082747  1.0\n  O  O47  1  0.30906470  0.30906470  0.30906470  1.0\n  O  O48  1  0.19073524  0.19073524  0.19073524  1.0\n  O  O49  1  0.52337199  0.08089971  0.08089971  1.0\n  O  O50  1  0.08089971  0.08089971  0.52337199  1.0\n  O  O51  1  0.42082747  0.97429286  0.42082747  1.0\n  O  O52  1  0.68604726  0.68604726  0.19663174  1.0\n  O  O53  1  0.55812735  0.55812735  0.55812735  1.0\n  O  O54  1  0.19663174  0.68604726  0.68604726  1.0\n  O  O55  1  0.68604726  0.19663174  0.68604726  1.0\n", "composition": {"Al": 16.0, "Mg": 8.0, "O": 32.0}, "description": "", "elements": ["Al", "Mg", "O"], "formula": "MgAl2O4", "identifiers": {"materials_project_id": "mp-530164"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 4.5550999999999995, "density": 3.586899324538615, "energy_above_hull": 0.007370626071426578, "formation_energy_per_atom": -3.362630751071422, "is_stable": false, "ordering": "NM", "theoretical": true, "total_magnetization": 0.0, "volume": 526.8900937159113}, "record_id": "mp-530164", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 18.94873870660302, "alpha": 17.331700038214706, "b": 18.94873870660302, "beta": 17.331700038214706, "c": 18.948738122262988, "gamma": 17.331699598728814, "matrix": [[18.73241735, -2.85503712, -0.00135645], [18.73241735, 2.85503712, -0.00135645], [18.29763275, -0.0, 4.92456213]], "pbc": [true, true, true], "volume": 526.8900937159113}, "properties": {}, "sites": [{"abc": [0.15518742, 0.15518742, 0.15518742], "label": "Mg", "properties": {"magmom": 0.0}, "species": [{"element": "Mg", "occu": 1.0}], "xyz": [8.653633456399477, 0.0, 0.7638090836326866]}, {"abc": [0.49911824, 0.49911824, 0.49911824], "label": "Mg", "properties": {"magmom": 0.0}, "species": [{"element": "Mg", "occu": 1.0}], "xyz": [27.832064611701284, 0.0, 2.4565847252229553]}, {"abc": [0.40585878, 0.40585878, 0.40585878], "label": "Mg", "properties": {"magmom": 0.0}, "species": [{"element": "Mg", "occu": 1.0}], "xyz": [22.631687009046708, 0.0, 1.9975757238317393]}, {"abc": [0.65636905, 0.65636905, 0.65636905], "label": "Mg", "properties": {"magmom": -0.0}, "species": [{"element": "Mg", "occu": 1.0}], "xyz": [36.60075778581242, 0.0, 3.2305495033383314]}, {"abc": [0.09465964, 0.09465964, 0.09465964], "label": "Mg", "properties": {"magmom": 0.0}, "species": [{"element": "Mg", "occu": 1.0}], "xyz": [5.278455094328717, 0.0, 0.4659004762460772]}, {"abc": [0.90626859, 0.90626859, 0.90626859], "label": "Mg", "properties": {"magmom": 0.0}, "species": [{"element": "Mg", "occu": 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[25.470170457494213, 1.4048839399141246, 3.062376726445746]}, {"abc": [0.87513359, 0.3752183, 0.87513359], "label": "Al", "properties": {"magmom": 0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [39.43498647485036, -1.4272767098055648, 4.307953696183756]}, {"abc": [0.62206482, 0.62206482, 0.12999278], "label": "Al", "properties": {"magmom": -0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [25.684115802576798, 0.0, 0.6384699219112434]}, {"abc": [0.00019095, 0.00019095, 0.00019095], "label": "Al", "properties": {"magmom": -0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [0.0106478431595775, 0.0, 0.0009398271104685]}, {"abc": [0.3752183, 0.87513359, 0.87513359], "label": "Al", "properties": {"magmom": 0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [39.43498647485036, 1.4272767098055648, 4.307953696183756]}, {"abc": [0.12486206, 0.62570142, 0.12486206], "label": "Al", "properties": {"magmom": 0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [16.34454847331684, 1.4299149639570432, 0.6138728703173418]}, {"abc": [0.87513359, 0.87513359, 0.3752183], "label": "Al", "properties": {"magmom": 0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [39.65234194424689, 0.0, 1.845411680746668]}, {"abc": [0.25043251, 0.25043251, 0.25043251], "label": "Al", "properties": {"magmom": 0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [13.964734687296799, 0.0, 1.2325910565104672]}, {"abc": [0.62570142, 0.12486206, 0.12486206], "label": "Al", "properties": {"magmom": 0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [16.34454847331684, -1.4299149639570432, 0.6138728703173418]}, {"abc": [0.12486206, 0.12486206, 0.62570142], "label": "Al", "properties": {"magmom": 0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [16.126791232514982, 0.0, 3.0809667793366504]}, {"abc": [0.37300511, 0.87955402, 0.37300511], "label": "Al", "properties": {"magmom": -0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [30.288570895366256, 1.4462159411455395, 1.8351878051705957]}, {"abc": [0.87955402, 0.37300511, 0.37300511], "label": "Al", "properties": {"magmom": -0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [30.288570895366256, -1.4462159411455395, 1.8351878051705957]}, {"abc": [0.37300511, 0.37300511, 0.87955402], "label": "Al", "properties": {"magmom": -0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [30.068331230151472, 0.0, 4.330406492618344]}, {"abc": [0.84430188, 0.84430188, 0.84430188], "label": "Al", "properties": {"magmom": 0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [47.0803561014738, 0.0, 4.155526557965552]}, {"abc": [0.32226972, 0.78378447, 0.32226972], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [26.61584168180152, 1.3176417426775198, 1.585536951551678]}, {"abc": [0.44005927, 0.44005927, 0.44005927], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [24.53879071944576, 0.0, 2.165905379203862]}, {"abc": [0.78378447, 0.32226972, 0.32226972], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [26.61584168180152, -1.3176417426775198, 1.585536951551678]}, {"abc": [0.32226972, 0.32226972, 0.78378447], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [26.415182175828672, 0.0, 3.858921033520733]}, {"abc": [0.91801745, 0.91801745, 0.48034558], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [43.18255903189126, 0.0, 2.3630011630407806]}, {"abc": [0.57963282, 0.02450527, 0.57963282], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [21.922875309118716, -1.5849097615846561, 2.8536183515649265]}, {"abc": [0.48034558, 0.91801745, 0.91801745], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [42.99226604296206, 1.2495694352298143, 4.518937159417125]}, {"abc": [0.69088945, 0.69088945, 0.69088945], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [38.5257004671734, 0.0, 3.4004537074976233]}, {"abc": [0.81205478, 0.81205478, 0.81205478], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [45.28217823736691, 0.0, 3.996811193660819]}, {"abc": [0.02450527, 0.57963282, 0.57963282], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [21.922875309118716, 1.5849097615846561, 2.8536183515649265]}, {"abc": [0.57963282, 0.57963282, 0.02450527], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [22.164236218894445, 0.0, 0.1191052387500471]}, {"abc": [0.91801745, 0.48034558, 0.91801745], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [42.99226604296206, -1.2495694352298143, 4.518937159417125]}, {"abc": [0.82956639, 0.27490471, 0.82956639], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [35.868514742176856, -1.5835796854415616, 4.083753068691216]}, {"abc": [0.17029691, 0.17029691, 0.72538922], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [19.65305113143973, 0.0, 3.5717622838350995]}, {"abc": [0.05940828, 0.05940828, 0.05940828], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [3.3127522797604856, 0.0, 0.2923985971736244]}, {"abc": [0.72538922, 0.17029691, 0.17029691], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [19.894396719406153, -1.584809150076547, 0.8374227603909797]}, {"abc": [0.94088291, 0.94088291, 0.94088291], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [52.465952643136276, 0.0, 4.630883826103659]}, {"abc": [0.27490471, 0.82956639, 0.82956639], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [35.868514742176856, 1.5835796854415616, 4.083753068691216]}, {"abc": [0.82956639, 0.82956639, 0.27490471], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [36.10967309885098, 0.0, 1.3515347935652013]}, {"abc": [0.17029691, 0.72538922, 0.17029691], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [19.894396719406153, 1.584809150076547, 0.8374227603909797]}, {"abc": [0.08089971, 0.52337199, 0.08089971], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [12.799742860355495, 1.2632747839710337, 0.3975759838465173]}, {"abc": [0.42082747, 0.42082747, 0.97429286], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [33.59348454399637, 0.0, 4.796824059042029]}, {"abc": [0.97429286, 0.42082747, 0.42082747], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [33.83412277220137, -1.5801642330852768, 2.0704986110540826]}, {"abc": [0.3090647, 0.3090647, 0.3090647], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [17.234210273694014, 0.0, 1.5211698557151812]}, {"abc": [0.19073524, 0.19073524, 0.19073524], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [10.635867612067937, 0.0, 0.9387700941278652]}, {"abc": [0.52337199, 0.08089971, 0.08089971], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [12.799742860355495, -1.2632747839710337, 0.3975759838465173]}, {"abc": [0.08089971, 0.08089971, 0.52337199], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [12.60736272708461, 0.0, 2.5771584090334794]}, {"abc": [0.42082747, 0.97429286, 0.42082747], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [33.83412277220137, 1.5801642330852768, 2.0704986110540826]}, {"abc": [0.68604726, 0.68604726, 0.19663174], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [29.300542557801407, 0.0, 0.9664640427483522]}, {"abc": [0.55812735, 0.55812735, 0.55812735], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [31.122558187329755, 0.0, 2.7470186678394404]}, {"abc": [0.19663174, 0.68604726, 0.68604726], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [29.087752226704417, 1.3972994767041027, 3.377285046056714]}, {"abc": [0.68604726, 0.19663174, 0.68604726], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [29.087752226704417, -1.3972994767041027, 3.377285046056714]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Trigonal", "hall": "R 3 -2\"", "number": 160, "point_group": "3m", "symbol": "R3m", "symprec": 0.1, "version": "2.7.0"}}}
{"cif": "# generated using pymatgen\ndata_MgAl2O4\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   5.77533481\n_cell_length_b   5.77533481\n_cell_length_c   33.20920048\n_cell_angle_alpha   85.04121647\n_cell_angle_beta   85.04121647\n_cell_angle_gamma   59.92625382\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   MgAl2O4\n_chemical_formula_sum   'Mg14 Al28 O56'\n_cell_volume   953.77879707\n_cell_formula_units_Z   14\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  Mg  Mg0  1  0.00000000  0.50000000  0.00000000  1.0\n  Mg  Mg1  1  0.80644800  0.80644800  0.08719800  1.0\n  Mg  Mg2  1  0.50000000  0.00000000  0.00000000  1.0\n  Mg  Mg3  1  0.08930700  0.08930700  0.23256000  1.0\n  Mg  Mg4  1  0.37513500  0.37513500  0.37486100  1.0\n  Mg  Mg5  1  0.76818600  0.76818600  0.19553400  1.0\n  Mg  Mg6  1  0.66081900  0.66081900  0.51782000  1.0\n  Mg  Mg7  1  0.05352800  0.05352800  0.33926800  1.0\n  Mg  Mg8  1  0.94647200  0.94647200  0.66073200  1.0\n  Mg  Mg9  1  0.33918100  0.33918100  0.48218000  1.0\n  Mg  Mg10  1  0.23181400  0.23181400  0.80446600  1.0\n  Mg  Mg11  1  0.62486500  0.62486500  0.62513900  1.0\n  Mg  Mg12  1  0.91069300  0.91069300  0.76744000  1.0\n  Mg  Mg13  1  0.19355200  0.19355200  0.91280200  1.0\n  Al  Al14  1  0.52206500  0.52206500  0.94482200  1.0\n  Al  Al15  1  0.85757600  0.85757600  0.92704000  1.0\n  Al  Al16  1  0.00000000  0.00000000  0.00000000  1.0\n  Al  Al17  1  0.28474300  0.78857200  0.14325100  1.0\n  Al  Al18  1  0.14242400  0.14242400  0.07296000  1.0\n  Al  Al19  1  0.28424200  0.28424200  0.14308600  1.0\n  Al  Al20  1  0.57162300  0.07136800  0.28553000  1.0\n  Al  Al21  1  0.78857200  0.28474300  0.14325100  1.0\n  Al  Al22  1  0.47793500  0.47793500  0.05517800  1.0\n  Al  Al23  1  0.42852900  0.42852900  0.21419600  1.0\n  Al  Al24  1  0.57152500  0.57152500  0.28551600  1.0\n  Al  Al25  1  0.71431800  0.71431800  0.35703000  1.0\n  Al  Al26  1  0.07136800  0.57162300  0.28553000  1.0\n  Al  Al27  1  0.85715900  0.85715900  0.42853700  1.0\n  Al  Al28  1  0.14295800  0.64279700  0.57145200  1.0\n  Al  Al29  1  0.64279700  0.14295800  0.57145200  1.0\n  Al  Al30  1  0.35720300  0.85704200  0.42854800  1.0\n  Al  Al31  1  0.00000000  0.00000000  0.50000000  1.0\n  Al  Al32  1  0.14284100  0.14284100  0.57146300  1.0\n  Al  Al33  1  0.85704200  0.35720300  0.42854800  1.0\n  Al  Al34  1  0.42837700  0.92863200  0.71447000  1.0\n  Al  Al35  1  0.28568200  0.28568200  0.64297000  1.0\n  Al  Al36  1  0.71525700  0.21142800  0.85674900  1.0\n  Al  Al37  1  0.42847500  0.42847500  0.71448400  1.0\n  Al  Al38  1  0.57147100  0.57147100  0.78580400  1.0\n  Al  Al39  1  0.92863200  0.42837700  0.71447000  1.0\n  Al  Al40  1  0.71575800  0.71575800  0.85691400  1.0\n  Al  Al41  1  0.21142800  0.71525700  0.85674900  1.0\n  O  O42  1  0.68910600  0.68910600  0.95949800  1.0\n  O  O43  1  0.83600500  0.83600500  0.02868400  1.0\n  O  O44  1  0.16831300  0.69518000  0.96132600  1.0\n  O  O45  1  0.69518000  0.16831300  0.96132600  1.0\n  O  O46  1  0.30482000  0.83168700  0.03867400  1.0\n  O  O47  1  0.98103300  0.98103300  0.11078400  1.0\n  O  O48  1  0.16399500  0.16399500  0.97131600  1.0\n  O  O49  1  0.83168700  0.30482000  0.03867400  1.0\n  O  O50  1  0.10953500  0.10953500  0.17361300  1.0\n  O  O51  1  0.43003500  0.97847700  0.11048100  1.0\n  O  O52  1  0.31089400  0.31089400  0.04050200  1.0\n  O  O53  1  0.97847700  0.43003500  0.11048100  1.0\n  O  O54  1  0.58879700  0.14681100  0.17621500  1.0\n  O  O55  1  0.26780900  0.26780900  0.25185200  1.0\n  O  O56  1  0.14681100  0.58879700  0.17621500  1.0\n  O  O57  1  0.46336300  0.46336300  0.11064700  1.0\n  O  O58  1  0.71285200  0.26742700  0.25187400  1.0\n  O  O59  1  0.39493800  0.39493800  0.31548500  1.0\n  O  O60  1  0.26742700  0.71285200  0.25187400  1.0\n  O  O61  1  0.58841900  0.58841900  0.17638100  1.0\n  O  O62  1  0.87560400  0.42981300  0.31929200  1.0\n  O  O63  1  0.55332400  0.55332400  0.39472100  1.0\n  O  O64  1  0.42981300  0.87560400  0.31929200  1.0\n  O  O65  1  0.74813500  0.74813500  0.25537800  1.0\n  O  O66  1  0.68064500  0.68064500  0.45841100  1.0\n  O  O67  1  0.99889500  0.55304100  0.39475200  1.0\n  O  O68  1  0.87533100  0.87533100  0.31933300  1.0\n  O  O69  1  0.55304100  0.99889500  0.39475200  1.0\n  O  O70  1  0.16132000  0.71542200  0.46231100  1.0\n  O  O71  1  0.83901800  0.83901800  0.53764600  1.0\n  O  O72  1  0.96634100  0.96634100  0.60132500  1.0\n  O  O73  1  0.71542200  0.16132000  0.46231100  1.0\n  O  O74  1  0.03365900  0.03365900  0.39867500  1.0\n  O  O75  1  0.28457800  0.83868000  0.53768900  1.0\n  O  O76  1  0.16098200  0.16098200  0.46235400  1.0\n  O  O77  1  0.83868000  0.28457800  0.53768900  1.0\n  O  O78  1  0.44695900  0.00110500  0.60524800  1.0\n  O  O79  1  0.12466900  0.12466900  0.68066700  1.0\n  O  O80  1  0.00110500  0.44695900  0.60524800  1.0\n  O  O81  1  0.25186500  0.25186500  0.74462200  1.0\n  O  O82  1  0.31935500  0.31935500  0.54158900  1.0\n  O  O83  1  0.57018700  0.12439600  0.68070800  1.0\n  O  O84  1  0.44667600  0.44667600  0.60527900  1.0\n  O  O85  1  0.12439600  0.57018700  0.68070800  1.0\n  O  O86  1  0.73257300  0.28714800  0.74812600  1.0\n  O  O87  1  0.41158100  0.41158100  0.82361900  1.0\n  O  O88  1  0.28714800  0.73257300  0.74812600  1.0\n  O  O89  1  0.60506200  0.60506200  0.68451500  1.0\n  O  O90  1  0.53663700  0.53663700  0.88935300  1.0\n  O  O91  1  0.85318900  0.41120300  0.82378500  1.0\n  O  O92  1  0.41120300  0.85318900  0.82378500  1.0\n  O  O93  1  0.73219100  0.73219100  0.74814800  1.0\n  O  O94  1  0.02152300  0.56996500  0.88951900  1.0\n  O  O95  1  0.89046500  0.89046500  0.82638700  1.0\n  O  O96  1  0.56996500  0.02152300  0.88951900  1.0\n  O  O97  1  0.01896700  0.01896700  0.88921600  1.0\n", "composition": {"Al": 28.0, "Mg": 14.0, "O": 56.0}, "description": "", "elements": ["Al", "Mg", "O"], "formula": "MgAl2O4", "identifiers": {"materials_project_id": "mp-530722"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 4.3367, "density": 3.4676048811014417, "energy_above_hull": 0.007688672857134371, "formation_energy_per_atom": -3.3623127042857144, "is_stable": false, "ordering": "NM", "theoretical": true, "total_magnetization": 0.0001147, "volume": 953.7787970660964}, "record_id": "mp-530722", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 5.775334806384821, "alpha": 85.0412164724721, "b": 5.775334806384821, "beta": 85.0412164724721, "c": 33.20920048315201, "gamma": 59.9262538155371, "matrix": [[2.884448, 5.003444, 0.0], [-2.884448, 5.003444, 0.0], [0.0, 3.313422, 33.04349]], "pbc": [true, true, true], "volume": 953.7787970660964}, "properties": {}, "sites": [{"abc": [0.0, 0.5, 0.0], "label": "Mg", "properties": {"magmom": 0.0}, "species": [{"element": "Mg", "occu": 1.0}], "xyz": [-1.442224, 2.501722, 0.0]}, {"abc": [0.806448, 0.806448, 0.087198], "label": "Mg", "properties": {"magmom": 0.0}, "species": [{"element": "Mg", "occu": 1.0}], "xyz": [0.0, 8.35895858538, 2.88132624102]}, {"abc": [0.5, 0.0, 0.0], "label": "Mg", "properties": {"magmom": 0.0}, "species": [{"element": "Mg", "occu": 1.0}], "xyz": [1.442224, 2.501722, 0.0]}, {"abc": [0.089307, 0.089307, 0.23256], "label": "Mg", "properties": {"magmom": 0.0}, "species": [{"element": "Mg", "occu": 1.0}], "xyz": [0.0, 1.664254566936, 7.684594034399999]}, {"abc": [0.375135, 0.375135, 0.374861], "label": "Mg", "properties": {"magmom": 0.0}, "species": [{"element": "Mg", "occu": 1.0}], "xyz": [0.0, 4.996006614222, 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{"magmom": 0.0}, "species": [{"element": "Mg", "occu": 1.0}], "xyz": [0.0, 4.985272077484, 26.582364226339998]}, {"abc": [0.624865, 0.624865, 0.625139], "label": "Mg", "properties": {"magmom": 0.0}, "species": [{"element": "Mg", "occu": 1.0}], "xyz": [0.0, 8.324303385778, 20.656774295109997]}, {"abc": [0.910693, 0.910693, 0.76744], "label": "Mg", "properties": {"magmom": 0.0}, "species": [{"element": "Mg", "occu": 1.0}], "xyz": [0.0, 11.656055433064, 25.3588959656]}, {"abc": [0.193552, 0.193552, 0.912802], "label": "Mg", "properties": {"magmom": 0.0}, "species": [{"element": "Mg", "occu": 1.0}], "xyz": [0.0, 4.96135141462, 30.16216375898]}, {"abc": [0.522065, 0.522065, 0.944822], "label": "Al", "properties": {"magmom": -0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [0.0, 8.354839984604, 31.22021630878]}, {"abc": [0.857576, 0.857576, 0.92704], "label": "Al", "properties": {"magmom": -0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [0.0, 11.653341714368, 30.632636969599996]}, {"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": [0.284743, 0.788572, 0.143251], "label": "Al", "properties": {"magmom": -0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [-1.453268551392, 5.844922511782, 4.733512985989999]}, {"abc": [0.142424, 0.142424, 0.07296], "label": "Al", "properties": {"magmom": -0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [0.0, 1.666968285632, 2.4108530303999998]}, {"abc": [0.284242, 0.284242, 0.143086], "label": "Al", "properties": {"magmom": -0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [0.0, 3.3184821591879996, 4.72806081014]}, {"abc": [0.571623, 0.071368, 0.28553], "label": "Al", "properties": {"magmom": -0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [1.4429595342400001, 4.163250844664, 9.4349076997]}, {"abc": [0.788572, 0.284743, 0.143251], "label": "Al", "properties": {"magmom": -0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [1.453268551392, 5.844922511782, 4.733512985989999]}, {"abc": [0.477935, 0.477935, 0.055178], "label": "Al", "properties": {"magmom": -0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [0.0, 4.965470015396, 1.8232736912199998]}, {"abc": [0.428529, 0.428529, 0.214196], "label": "Al", "properties": {"magmom": -0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [0.0, 4.997963446464, 7.07778338404]}, {"abc": [0.571525, 0.571525, 0.285516], "label": "Al", "properties": {"magmom": -0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [0.0, 6.6652216599519996, 9.434445090839999]}, {"abc": [0.714318, 0.714318, 0.35703], "label": "Al", "properties": {"magmom": -0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [0.0, 8.331091279044001, 11.7975172347]}, {"abc": [0.071368, 0.571623, 0.28553], "label": "Al", "properties": {"magmom": -0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [-1.4429595342400001, 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8.322796000259999]}, {"abc": [0.394938, 0.394938, 0.315485], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 4.997435272614, 10.42472544265]}, {"abc": [0.267427, 0.712852, 0.251874], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-1.2848052504, 5.739335933704, 8.322796000259999]}, {"abc": [0.588419, 0.588419, 0.176381], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 6.4726677158540005, 5.82824380969]}, {"abc": [0.875604, 0.429813, 0.319292], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.285860958368, 7.589529993372, 10.55052200908]}, {"abc": [0.553324, 0.553324, 0.394721], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 6.844928540974001, 13.04295941629]}, {"abc": [0.429813, 0.875604, 0.319292], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-1.285860958368, 7.589529993372, 10.55052200908]}, {"abc": [0.748135, 0.748135, 0.255378], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 8.332678237396, 8.43858038922]}, {"abc": [0.680645, 0.680645, 0.458411], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 8.330047375202, 15.14749929439]}, {"abc": [0.998895, 0.553041, 0.394752], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.286042678592, 9.073004828928, 13.043983764479998]}, {"abc": [0.875331, 0.875331, 0.319333], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 9.817424267454, 10.551876792169999]}, {"abc": [0.553041, 0.998895, 0.394752], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-1.286042678592, 9.073004828928, 13.043983764479998]}, {"abc": [0.16132, 0.715422, 0.462311], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-1.5982784056960002, 5.918560937690001, 15.276368905390001]}, {"abc": [0.839018, 0.839018, 0.537646], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 10.177407240596, 17.765700224539998]}, {"abc": [0.966341, 0.966341, 0.601325], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 11.662509640958, 19.86987662425]}, {"abc": [0.715422, 0.16132, 0.462311], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.5982784056960002, 5.918560937690001, 15.276368905390001]}, {"abc": [0.033659, 0.033659, 0.398675], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 1.657800359042, 13.17361337575]}, {"abc": [0.284578, 0.83868, 0.537689], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-1.5982784056959998, 7.4017490623099995, 17.767121094609998]}, {"abc": [0.160982, 0.160982, 0.462354], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 3.142902759404, 15.277789775459999]}, {"abc": [0.83868, 0.284578, 0.537689], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.5982784056959998, 7.4017490623099995, 17.767121094609998]}, {"abc": [0.446959, 0.001105, 0.605248], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.286042678592, 4.247305171072, 19.99950623552]}, {"abc": [0.124669, 0.124669, 0.680667], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 3.502885732546, 22.49161320783]}, {"abc": [0.001105, 0.446959, 0.605248], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-1.286042678592, 4.247305171072, 19.99950623552]}, {"abc": [0.251865, 0.251865, 0.744622], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 4.987631762604, 24.60490961078]}, {"abc": [0.319355, 0.319355, 0.541589], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 4.9902626247979995, 17.89599070561]}, {"abc": [0.570187, 0.124396, 0.680708], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.2858609583679999, 5.730780006628001, 22.492967990919997]}, {"abc": [0.446676, 0.446676, 0.605279], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 6.475381459026, 20.00053058371]}, {"abc": [0.124396, 0.570187, 0.680708], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-1.2858609583679999, 5.730780006628001, 22.492967990919997]}, {"abc": [0.732573, 0.287148, 0.748126], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.2848052504, 7.580974066296001, 24.720693999739996]}, {"abc": [0.411581, 0.411581, 0.823619], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 6.847642284146, 27.215246190309998]}, {"abc": [0.287148, 0.732573, 0.748126], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-1.2848052504, 7.580974066296001, 24.720693999739996]}, {"abc": [0.605062, 0.605062, 0.684515], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 8.322874727386, 22.618764557349998]}, {"abc": [0.536637, 0.536637, 0.889353], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 8.316868151622, 29.387326961969997]}, {"abc": [0.853189, 0.411203, 0.823785], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.2748856337279997, 9.055861908318, 27.22073140965]}, {"abc": [0.411203, 0.853189, 0.823785], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-1.2748856337279997, 9.055861908318, 27.22073140965]}, {"abc": [0.732191, 0.732191, 0.748148], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 9.805883374064, 24.72142095652]}, {"abc": [0.021523, 0.569965, 0.889519], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-1.5819524300160002, 5.9068289086900005, 29.392812181309996]}, {"abc": [0.890465, 0.890465, 0.826387], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 11.648952389234, 27.30671057063]}, {"abc": [0.569965, 0.021523, 0.889519], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.5819524300160002, 5.9068289086900005, 29.392812181309996]}, {"abc": [0.018967, 0.018967, 0.889216], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 3.1361485018480004, 29.38280000384]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Monoclinic", "hall": "-C 2y", "number": 12, "point_group": "2/m", "symbol": "C2/m", "symprec": 0.1, "version": "2.7.0"}}}
{"cif": "# generated using pymatgen\ndata_MgAl2O4\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   5.76635262\n_cell_length_b   5.76635262\n_cell_length_c   19.20826280\n_cell_angle_alpha   81.27466262\n_cell_angle_beta   81.27466262\n_cell_angle_gamma   59.90079603\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   MgAl2O4\n_chemical_formula_sum   'Mg8 Al16 O32'\n_cell_volume   544.03379144\n_cell_formula_units_Z   8\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  Mg  Mg0  1  0.84432700  0.84432700  0.96633400  1.0\n  Mg  Mg1  1  0.59491800  0.59491800  0.71430800  1.0\n  Mg  Mg2  1  0.25093300  0.25093300  0.74739200  1.0\n  Mg  Mg3  1  0.87303600  0.87303600  0.37587200  1.0\n  Mg  Mg4  1  0.09429700  0.09429700  0.22241900  1.0\n  Mg  Mg5  1  0.65405600  0.65405600  0.53324000  1.0\n  Mg  Mg6  1  0.50018700  0.50018700  0.99868500  1.0\n  Mg  Mg7  1  0.40358500  0.40358500  0.27849100  1.0\n  Al  Al8  1  0.37961500  0.37961500  0.87529900  1.0\n  Al  Al9  1  0.86560500  0.37949300  0.87531100  1.0\n  Al  Al10  1  0.37949300  0.86560500  0.87531100  1.0\n  Al  Al11  1  0.12600700  0.12600700  0.62508700  1.0\n  Al  Al12  1  0.62342800  0.12551600  0.62491300  1.0\n  Al  Al13  1  0.34869800  0.34869800  0.46884400  1.0\n  Al  Al14  1  0.12551600  0.62342800  0.62491300  1.0\n  Al  Al15  1  0.38212100  0.87159800  0.37484200  1.0\n  Al  Al16  1  0.90461800  0.90461800  0.78629800  1.0\n  Al  Al17  1  0.99982500  0.99982500  0.50295300  1.0\n  Al  Al18  1  0.87159800  0.38212100  0.37484200  1.0\n  Al  Al19  1  0.62734400  0.62734400  0.12529600  1.0\n  Al  Al20  1  0.11916000  0.62772300  0.12567700  1.0\n  Al  Al21  1  0.74864700  0.74864700  0.25106900  1.0\n  Al  Al22  1  0.62772300  0.11916000  0.12567700  1.0\n  Al  Al23  1  0.15587500  0.15587500  0.03271500  1.0\n  O  O24  1  0.67666900  0.21734300  0.92918900  1.0\n  O  O25  1  0.56048500  0.56048500  0.81901600  1.0\n  O  O26  1  0.21734300  0.67666900  0.92918900  1.0\n  O  O27  1  0.67654600  0.67654600  0.92923600  1.0\n  O  O28  1  0.42759400  0.96904100  0.67613500  1.0\n  O  O29  1  0.06784800  0.06784800  0.81791600  1.0\n  O  O30  1  0.54638000  0.06804300  0.81800400  1.0\n  O  O31  1  0.18883800  0.18883800  0.93342400  1.0\n  O  O32  1  0.96904100  0.42759400  0.67613500  1.0\n  O  O33  1  0.31209200  0.31209200  0.56393200  1.0\n  O  O34  1  0.42732600  0.42732600  0.67600000  1.0\n  O  O35  1  0.06804300  0.54638000  0.81800400  1.0\n  O  O36  1  0.18942800  0.70678400  0.44103400  1.0\n  O  O37  1  0.83129300  0.83129300  0.56699300  1.0\n  O  O38  1  0.26874600  0.83266400  0.56794700  1.0\n  O  O39  1  0.93695700  0.93695700  0.68803400  1.0\n  O  O40  1  0.70678400  0.18942800  0.44103400  1.0\n  O  O41  1  0.06767400  0.06767400  0.32692200  1.0\n  O  O42  1  0.83266400  0.26874600  0.56794700  1.0\n  O  O43  1  0.18235300  0.18235300  0.43863300  1.0\n  O  O44  1  0.91849500  0.47518000  0.18396900  1.0\n  O  O45  1  0.57432700  0.57432700  0.31576500  1.0\n  O  O46  1  0.68061700  0.68061700  0.42942600  1.0\n  O  O47  1  0.81002100  0.81002100  0.07187000  1.0\n  O  O48  1  0.47518000  0.91849500  0.18396900  1.0\n  O  O49  1  0.02613700  0.56549400  0.31222800  1.0\n  O  O50  1  0.92049500  0.92049500  0.18500000  1.0\n  O  O51  1  0.56549400  0.02613700  0.31222800  1.0\n  O  O52  1  0.31389500  0.31389500  0.06754000  1.0\n  O  O53  1  0.80441800  0.31410200  0.06743000  1.0\n  O  O54  1  0.44210300  0.44210300  0.17263200  1.0\n  O  O55  1  0.31410200  0.80441800  0.06743000  1.0\n", "composition": {"Al": 16.0, "Mg": 8.0, "O": 32.0}, "description": "", "elements": ["Al", "Mg", "O"], "formula": "MgAl2O4", "identifiers": {"materials_project_id": "mp-530748"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 4.1392, "density": 3.4738682615092933, "energy_above_hull": 0.027118959999992143, "formation_energy_per_atom": -3.342882417142857, "is_stable": false, "ordering": "NM", "theoretical": true, "total_magnetization": 0.0002666, "volume": 544.03379143531}, "record_id": "mp-530748", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 5.766352617825934, "alpha": 81.27466262155333, "b": 5.766352617825934, "beta": 81.27466262155333, "c": 19.208262798059717, "gamma": 59.900796032009616, "matrix": [[2.878852, 4.996302, 0.0], [-2.878852, 4.996302, 0.0], [0.0, 3.362949, 18.911582]], "pbc": [true, true, true], "volume": 544.03379143531}, "properties": {}, "sites": [{"abc": [0.844327, 0.844327, 0.966334], "label": "Mg", "properties": {"magmom": 0.0}, "species": [{"element": "Mg", "occu": 1.0}], "xyz": [0.0, 11.686757316474, 18.274904680388]}, {"abc": [0.594918, 0.594918, 0.714308], "label": "Mg", "properties": {"magmom": 0.0}, "species": [{"element": "Mg", "occu": 1.0}], "xyz": [0.0, 8.346961360764, 13.508694315256001]}, {"abc": [0.250933, 0.250933, 0.747392], "label": "Mg", "properties": {"magmom": 0.0}, "species": [{"element": "Mg", "occu": 1.0}], "xyz": [0.0, 5.02091527854, 14.134365094143998]}, {"abc": [0.873036, 0.873036, 0.375872], "label": "Mg", "properties": {"magmom": -0.0}, "species": [{"element": "Mg", "occu": 1.0}], "xyz": [0.0, 9.987941392272, 7.1083341495039996]}, {"abc": [0.094297, 0.094297, 0.222419], "label": "Mg", "properties": {"magmom": -0.0}, "species": [{"element": "Mg", "occu": 1.0}], "xyz": [0.0, 1.6902563330190001, 4.206295156858]}, {"abc": [0.654056, 0.654056, 0.53324], "label": "Mg", "properties": {"magmom": -0.0}, "species": [{"element": "Mg", "occu": 1.0}], "xyz": [0.0, 8.328981526584, 10.084411985680001]}, {"abc": [0.500187, 0.500187, 0.998685], "label": "Mg", "properties": {"magmom": 0.0}, "species": [{"element": "Mg", "occu": 1.0}], "xyz": [0.0, 8.356697339013, 18.88671326967]}, {"abc": [0.403585, 0.403585, 0.278491], "label": "Mg", "properties": {"magmom": -0.0}, "species": [{"element": "Mg", "occu": 1.0}], "xyz": [0.0, 4.969416115299, 5.266705382762]}, {"abc": [0.379615, 0.379615, 0.875299], "label": "Al", "properties": {"magmom": -0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [0.0, 6.736928264211, 16.553288813018]}, {"abc": [0.865605, 0.379493, 0.875311], "label": "Al", "properties": {"magmom": -0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [1.399444503424, 9.164511879735, 16.553515752002]}, {"abc": [0.379493, 0.865605, 0.875311], "label": "Al", "properties": {"magmom": -0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [-1.399444503424, 9.164511879735, 16.553515752002]}, {"abc": [0.126007, 0.126007, 0.625087], "label": "Al", "properties": {"magmom": -0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [0.0, 3.361273753791, 11.821384057633999]}, {"abc": [0.623428, 0.125516, 0.624913], "label": "Al", "properties": {"magmom": -0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [1.433414957024, 5.843500953525, 11.818093442366001]}, {"abc": [0.348698, 0.348698, 0.468844], "label": "Al", "properties": {"magmom": -0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [0.0, 5.061099490548, 8.866581751207999]}, {"abc": [0.125516, 0.623428, 0.624913], "label": "Al", "properties": {"magmom": -0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [-1.433414957024, 5.843500953525, 11.818093442366001]}, {"abc": [0.382121, 0.871598, 0.374842], "label": "Al", "properties": {"magmom": -0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [-1.409131840404, 7.524533276196, 7.088855220044]}, {"abc": [0.904618, 0.904618, 0.786298], "label": "Al", "properties": {"magmom": 0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [0.0, 11.683769518074001, 14.870139103436001]}, {"abc": [0.999825, 0.999825, 0.502953], "label": "Al", "properties": {"magmom": -0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [0.0, 11.682260582697, 9.511636901646]}, {"abc": [0.871598, 0.382121, 0.374842], "label": "Al", "properties": {"magmom": -0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [1.409131840404, 7.524533276196, 7.088855220044]}, {"abc": [0.627344, 0.627344, 0.125296], "label": "Al", "properties": {"magmom": -0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [0.0, 6.690164221680001, 2.3695455782719996]}, {"abc": [0.11916, 0.627723, 0.125677], "label": "Al", "properties": {"magmom": -0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [-1.4640776096760002, 4.154298368139, 2.3767508910140003]}, {"abc": [0.748647, 0.748647, 0.251069], "label": "Al", "properties": {"magmom": -0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [0.0, 8.325265249269, 4.748111981158]}, {"abc": [0.627723, 0.11916, 0.125677], "label": "Al", "properties": {"magmom": -0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [1.4640776096760002, 4.154298368139, 2.3767508910140003]}, {"abc": [0.155875, 0.155875, 0.032715], "label": "Al", "properties": {"magmom": -0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [0.0, 1.6676160250350003, 0.61869240513]}, {"abc": [0.676669, 0.217343, 0.929189], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.3223315737519998, 7.591569161985, 17.572433966998002]}, {"abc": [0.560485, 0.560485, 0.819016], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 8.355013691124, 15.488888243312]}, {"abc": [0.217343, 0.676669, 0.929189], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-1.3223315737519998, 7.591569161985, 17.572433966998002]}, {"abc": [0.676546, 0.676546, 0.929236], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 9.885429542748, 17.573322811352]}, {"abc": [0.427594, 0.969041, 0.676135], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-1.5587457788440002, 9.251817765885, 12.78678249557]}, {"abc": [0.067848, 0.067848, 0.817916], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 3.4285879904759997, 15.468085503111999]}, {"abc": [0.54638, 0.068043, 0.818004], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.377061429124, 5.820748597542, 15.469749722327998]}, {"abc": [0.188838, 0.188838, 0.933424], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 5.026040661528, 17.652524516768]}, {"abc": [0.969041, 0.427594, 0.676135], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.5587457788440002, 9.251817765885, 12.78678249557]}, {"abc": [0.312092, 0.312092, 0.563932], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 5.015086323036, 10.664846260424]}, {"abc": [0.427326, 0.427326, 0.676], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 6.543453020904, 12.784229432]}, {"abc": [0.068043, 0.54638, 0.818004], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-1.377061429124, 5.820748597542, 15.469749722327998]}, {"abc": [0.189428, 0.706784, 0.441034], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-1.4893913553119997, 5.96092065729, 8.340650655788]}, {"abc": [0.831293, 0.831293, 0.566993], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 10.213550299328999, 10.722734612925999]}, {"abc": [0.268746, 0.832664, 0.567947], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-1.623436462136, 7.412953781523, 10.740776262153998]}, {"abc": [0.936957, 0.936957, 0.688034], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 11.676463518294, 13.011811409788]}, {"abc": [0.706784, 0.189428, 0.441034], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.4893913553119997, 5.96092065729, 8.340650655788]}, {"abc": [0.067674, 0.067674, 0.326922], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 1.775661496074, 6.182612210604]}, {"abc": [0.832664, 0.268746, 0.567947], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.623436462136, 7.412953781523, 10.740776262153998]}, {"abc": [0.182353, 0.182353, 0.438633], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 3.2972817259289995, 8.295243947406]}, {"abc": [0.918495, 0.47518, 0.183969], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.2762382743799998, 7.581899554431, 3.479144828958]}, {"abc": [0.574327, 0.574327, 0.315765], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 6.800923868493, 5.97161569023]}, {"abc": [0.680617, 0.680617, 0.429426], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 8.245273893942, 8.121125011932]}, {"abc": [0.810021, 0.810021, 0.07187], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 8.335914229314, 1.3591753983400001]}, {"abc": [0.47518, 0.918495, 0.183969], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-1.2762382743799998, 7.581899554431, 3.479144828958]}, {"abc": [0.026137, 0.565494, 0.312228], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-1.5527289781640004, 4.0059739889340005, 5.904725424696]}, {"abc": [0.920495, 0.920495, 0.185], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 9.820287583979999, 3.4986426699999997]}, {"abc": [0.565494, 0.026137, 0.312228], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.5527289781640004, 4.0059739889340005, 5.904725424696]}, {"abc": [0.313895, 0.313895, 0.06754], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 3.3637620080399997, 1.27728824828]}, {"abc": [0.804418, 0.314102, 0.06743], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.4115471972320002, 5.81522736411, 1.27520797426]}, {"abc": [0.442103, 0.442103, 0.172632], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 4.99831281798, 3.264744223824]}, {"abc": [0.314102, 0.804418, 0.06743], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-1.4115471972320002, 5.81522736411, 1.27520797426]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Monoclinic", "hall": "C -2y", "number": 8, "point_group": "m", "symbol": "Cm", "symprec": 0.1, "version": "2.7.0"}}}
{"cif": "# generated using pymatgen\ndata_MgAl2O4\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   5.78452937\n_cell_length_b   5.78452937\n_cell_length_c   33.17801425\n_cell_angle_alpha   84.81009908\n_cell_angle_beta   84.81009908\n_cell_angle_gamma   59.73024688\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   MgAl2O4\n_chemical_formula_sum   'Mg14 Al28 O56'\n_cell_volume   953.57431412\n_cell_formula_units_Z   14\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  Mg  Mg0  1  0.65652800  0.65652800  0.02030100  1.0\n  Mg  Mg1  1  0.14252900  0.14252900  0.07171400  1.0\n  Mg  Mg2  1  0.63007300  0.63007300  0.12515800  1.0\n  Mg  Mg3  1  0.43026400  0.43026400  0.21437300  1.0\n  Mg  Mg4  1  0.91569900  0.91569900  0.26871600  1.0\n  Mg  Mg5  1  0.80347000  0.80347000  0.58680900  1.0\n  Mg  Mg6  1  0.71629300  0.71629300  0.35702600  1.0\n  Mg  Mg7  1  0.09006600  0.09006600  0.73158900  1.0\n  Mg  Mg8  1  0.20132000  0.20132000  0.41165100  1.0\n  Mg  Mg9  1  0.00205400  0.00205400  0.49970700  1.0\n  Mg  Mg10  1  0.48619600  0.48619600  0.55408600  1.0\n  Mg  Mg11  1  0.37584400  0.37584400  0.87448000  1.0\n  Mg  Mg12  1  0.76763200  0.76763200  0.69550700  1.0\n  Mg  Mg13  1  0.05299400  0.05299400  0.83936000  1.0\n  Al  Al14  1  0.94002200  0.94002200  0.16097800  1.0\n  Al  Al15  1  0.64303700  0.14268300  0.07236100  1.0\n  Al  Al16  1  0.28564100  0.28564100  0.14119500  1.0\n  Al  Al17  1  0.22530400  0.22530400  0.30270100  1.0\n  Al  Al18  1  0.14268300  0.64303700  0.07236100  1.0\n  Al  Al19  1  0.91897900  0.43363600  0.21493300  1.0\n  Al  Al20  1  0.57106700  0.57106700  0.28427200  1.0\n  Al  Al21  1  0.51107400  0.51107400  0.44435700  1.0\n  Al  Al22  1  0.43363600  0.91897900  0.21493300  1.0\n  Al  Al23  1  0.20391100  0.71932300  0.35762500  1.0\n  Al  Al24  1  0.85679900  0.85679900  0.42676000  1.0\n  Al  Al25  1  0.00401800  0.49274900  0.50017100  1.0\n  Al  Al26  1  0.71932300  0.20391100  0.35762500  1.0\n  Al  Al27  1  0.49274900  0.00401800  0.50017100  1.0\n  Al  Al28  1  0.14539700  0.14539700  0.57124900  1.0\n  Al  Al29  1  0.28539800  0.78713400  0.64258000  1.0\n  Al  Al30  1  0.78713400  0.28539800  0.64258000  1.0\n  Al  Al31  1  0.57109000  0.57109000  0.78536600  1.0\n  Al  Al32  1  0.42906300  0.42906300  0.71366900  1.0\n  Al  Al33  1  0.57113800  0.07254900  0.78536700  1.0\n  Al  Al34  1  0.07254900  0.57113800  0.78536700  1.0\n  Al  Al35  1  0.85397100  0.85397100  0.92857400  1.0\n  Al  Al36  1  0.28599000  0.28599000  0.64287900  1.0\n  Al  Al37  1  0.71430900  0.71430900  0.85636400  1.0\n  Al  Al38  1  0.36239100  0.85485700  0.92882700  1.0\n  Al  Al39  1  0.85485700  0.36239100  0.92882700  1.0\n  Al  Al40  1  0.99564700  0.99564700  0.00354400  1.0\n  Al  Al41  1  0.33981900  0.33981900  0.98291500  1.0\n  O  O42  1  0.28065500  0.82360900  0.03617100  1.0\n  O  O43  1  0.82360900  0.28065500  0.03617100  1.0\n  O  O44  1  0.95826200  0.95826200  0.10594100  1.0\n  O  O45  1  0.83576400  0.83576400  0.03840500  1.0\n  O  O46  1  0.58466100  0.10742200  0.17750500  1.0\n  O  O47  1  0.45139900  0.45139900  0.10349900  1.0\n  O  O48  1  0.32684600  0.32684600  0.03606600  1.0\n  O  O49  1  0.10742200  0.58466100  0.17750500  1.0\n  O  O50  1  0.46079600  0.00399100  0.10515000  1.0\n  O  O51  1  0.24285800  0.24285800  0.24639200  1.0\n  O  O52  1  0.11359500  0.11359500  0.17832300  1.0\n  O  O53  1  0.00399100  0.46079600  0.10515000  1.0\n  O  O54  1  0.87171400  0.39229600  0.32016400  1.0\n  O  O55  1  0.73832200  0.73832200  0.24765400  1.0\n  O  O56  1  0.61593000  0.61593000  0.18332300  1.0\n  O  O57  1  0.52846100  0.52846100  0.38840600  1.0\n  O  O58  1  0.39229600  0.87171400  0.32016400  1.0\n  O  O59  1  0.74698600  0.28715700  0.24877300  1.0\n  O  O60  1  0.39817900  0.39817900  0.32071100  1.0\n  O  O61  1  0.28715700  0.74698600  0.24877300  1.0\n  O  O62  1  0.16047600  0.67679600  0.46259400  1.0\n  O  O63  1  0.02390200  0.02390200  0.39069800  1.0\n  O  O64  1  0.67679600  0.16047600  0.46259400  1.0\n  O  O65  1  0.03277700  0.57219000  0.39170800  1.0\n  O  O66  1  0.90150600  0.90150600  0.32655600  1.0\n  O  O67  1  0.81385000  0.81385000  0.52721900  1.0\n  O  O68  1  0.68133700  0.68133700  0.46293400  1.0\n  O  O69  1  0.57219000  0.03277700  0.39170800  1.0\n  O  O70  1  0.43055800  0.98228900  0.61041400  1.0\n  O  O71  1  0.30917900  0.30917900  0.53452000  1.0\n  O  O72  1  0.98228900  0.43055800  0.61041400  1.0\n  O  O73  1  0.31836400  0.86007800  0.53657900  1.0\n  O  O74  1  0.10844500  0.10844500  0.67320500  1.0\n  O  O75  1  0.18660800  0.18660800  0.47014700  1.0\n  O  O76  1  0.98064800  0.98064800  0.60970800  1.0\n  O  O77  1  0.86007800  0.31836400  0.53657900  1.0\n  O  O78  1  0.71438200  0.26642200  0.75301500  1.0\n  O  O79  1  0.58872900  0.58872900  0.67777100  1.0\n  O  O80  1  0.58911700  0.14468400  0.67788300  1.0\n  O  O81  1  0.46261800  0.46261800  0.61408800  1.0\n  O  O82  1  0.39458900  0.39458900  0.81613300  1.0\n  O  O83  1  0.26642200  0.71438200  0.75301500  1.0\n  O  O84  1  0.26673100  0.26673100  0.75301200  1.0\n  O  O85  1  0.14468400  0.58911700  0.67788300  1.0\n  O  O86  1  0.99920400  0.55231000  0.89560600  1.0\n  O  O87  1  0.87463000  0.87463000  0.82061900  1.0\n  O  O88  1  0.87485800  0.42939400  0.82063800  1.0\n  O  O89  1  0.55231000  0.99920400  0.89560600  1.0\n  O  O90  1  0.74785400  0.74785400  0.75649100  1.0\n  O  O91  1  0.67967700  0.67967700  0.95935900  1.0\n  O  O92  1  0.55269500  0.55269500  0.89579400  1.0\n  O  O93  1  0.42939400  0.87485800  0.82063800  1.0\n  O  O94  1  0.16974000  0.16974000  0.96384100  1.0\n  O  O95  1  0.03332600  0.03332600  0.90130200  1.0\n  O  O96  1  0.16677300 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15.275444771350001]}, {"abc": [0.57219, 0.032777, 0.391708], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.5537597276319999, 4.390336226056, 12.9251986687]}, {"abc": [0.430558, 0.982289, 0.610414], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-1.589241283184, 9.199832692632, 20.14184601835]}, {"abc": [0.309179, 0.309179, 0.53452], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 4.951750430672, 17.637569803]}, {"abc": [0.982289, 0.430558, 0.610414], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.589241283184, 9.199832692632, 20.14184601835]}, {"abc": [0.318364, 0.860078, 0.536579], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-1.560387675296, 7.768450181352001, 17.705510677475]}, {"abc": [0.108445, 0.108445, 0.673205], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 3.4178065572400005, 22.213762215125]}, {"abc": [0.186608, 0.186608, 0.470147], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 3.4992532963759997, 15.513452312675]}, {"abc": [0.980648, 0.980648, 0.609708], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 11.948598235232, 20.1185501187]}, {"abc": [0.860078, 0.318364, 0.536579], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.560387675296, 7.768450181352001, 17.705510677475]}, {"abc": [0.714382, 0.266422, 0.753015], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.29033265344, 7.526066500216, 24.847254780375]}, {"abc": [0.588729, 0.588729, 0.677771], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 8.252147983848, 22.364426631275002]}, {"abc": [0.589117, 0.144684, 0.677883], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.2801732569120001, 6.026999460752, 22.368122298075]}, {"abc": [0.462618, 0.462618, 0.614088], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 6.766523069472, 20.2630770882]}, {"abc": [0.394589, 0.394589, 0.816133], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 6.78324182444, 26.929961004325]}, {"abc": [0.266422, 0.714382, 0.753015], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-1.29033265344, 7.526066500216, 24.847254780375]}, {"abc": [0.266731, 0.266731, 0.753012], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 5.28203476024, 24.8471557893]}, {"abc": [0.144684, 0.589117, 0.677883], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-1.2801732569120001, 6.026999460752, 22.368122298075]}, {"abc": [0.999204, 0.55231, 0.895606], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.2872620788159999, 10.882419695072, 29.55233357215]}, {"abc": [0.87463, 0.87463, 0.820619], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 11.614868445784001, 27.077985658475]}, {"abc": [0.874858, 0.429394, 0.820638], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.283143015296, 9.382620989776001, 27.07861260195]}, {"abc": [0.55231, 0.999204, 0.895606], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-1.2872620788159999, 10.882419695072, 29.55233357215]}, {"abc": [0.747854, 0.747854, 0.756491], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 10.121031748568, 24.961952439275002]}, {"abc": [0.679677, 0.679677, 0.959359], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 10.13911388436, 31.655992906974998]}, {"abc": [0.552695, 0.552695, 0.895794], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 8.645158870304, 29.55853701285]}, {"abc": [0.429394, 0.874858, 0.820638], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-1.283143015296, 9.382620989776001, 27.07861260195]}, {"abc": [0.16974, 0.16974, 0.963841], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 5.038586261736, 31.803885573025]}, {"abc": [0.033326, 0.033326, 0.901302], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 3.45355369064, 29.740284626550004]}, {"abc": [0.166773, 0.696453, 0.963231], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-1.5257241715199998, 7.663765292999999, 31.783757387774997]}, {"abc": [0.696453, 0.166773, 0.963231], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.5257241715199998, 7.663765292999999, 31.783757387774997]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Monoclinic", "hall": "C -2y", "number": 8, "point_group": "m", "symbol": "Cm", "symprec": 0.1, "version": "2.7.0"}}}
{"cif": "# generated using pymatgen\ndata_MgAl2O4\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   5.74914400\n_cell_length_b   5.77251450\n_cell_length_c   33.08552585\n_cell_angle_alpha   85.24102392\n_cell_angle_beta   85.04264340\n_cell_angle_gamma   60.21105317\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   MgAl2O4\n_chemical_formula_sum   'Mg14 Al28 O56'\n_cell_volume   948.33753893\n_cell_formula_units_Z   14\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  Mg  Mg0  1  0.14229900  0.14383100  0.07141000  1.0\n  Mg  Mg1  1  0.14269300  0.64334900  0.07154500  1.0\n  Mg  Mg2  1  0.93915000  0.45545800  0.15877200  1.0\n  Mg  Mg3  1  0.42622000  0.43244500  0.21433400  1.0\n  Mg  Mg4  1  0.22747900  0.74125000  0.30314100  1.0\n  Mg  Mg5  1  0.51324000  0.02716100  0.44587800  1.0\n  Mg  Mg6  1  0.79861100  0.31370800  0.58856100  1.0\n  Mg  Mg7  1  0.71270200  0.71754600  0.35699800  1.0\n  Mg  Mg8  1  0.08448100  0.59938100  0.73122600  1.0\n  Mg  Mg9  1  0.99831100  0.00346700  0.49982300  1.0\n  Mg  Mg10  1  0.37060400  0.88389400  0.87490400  1.0\n  Mg  Mg11  1  0.28374200  0.28987200  0.64252400  1.0\n  Mg  Mg12  1  0.56972500  0.57505200  0.78550200  1.0\n  Mg  Mg13  1  0.85747700  0.85890400  0.92841600  1.0\n  Al  Al14  1  0.65224800  0.16779900  0.01676600  1.0\n  Al  Al15  1  0.00003200  0.49976400  0.00037600  1.0\n  Al  Al16  1  0.64311600  0.64195300  0.07188500  1.0\n  Al  Al17  1  0.42300900  0.92515400  0.21409800  1.0\n  Al  Al18  1  0.28221100  0.78776600  0.14471200  1.0\n  Al  Al19  1  0.93726100  0.92420000  0.21401000  1.0\n  Al  Al20  1  0.70958000  0.21022100  0.35664800  1.0\n  Al  Al21  1  0.63365900  0.11647600  0.12695300  1.0\n  Al  Al22  1  0.57076900  0.07124600  0.28731100  1.0\n  Al  Al23  1  0.22350200  0.21022300  0.35663000  1.0\n  Al  Al24  1  0.99523700  0.49574100  0.49942600  1.0\n  Al  Al25  1  0.85656600  0.35675400  0.43006200  1.0\n  Al  Al26  1  0.91754700  0.39622800  0.26870600  1.0\n  Al  Al27  1  0.50955600  0.49575600  0.49941500  1.0\n  Al  Al28  1  0.28104900  0.78088200  0.64210000  1.0\n  Al  Al29  1  0.14274700  0.64151100  0.57288000  1.0\n  Al  Al30  1  0.20347900  0.68173900  0.41152700  1.0\n  Al  Al31  1  0.79599800  0.78085100  0.64208600  1.0\n  Al  Al32  1  0.56662400  0.06704900  0.78505900  1.0\n  Al  Al33  1  0.42845400  0.92742700  0.71555900  1.0\n  Al  Al34  1  0.48932000  0.96718500  0.55435100  1.0\n  Al  Al35  1  0.08129900  0.06712800  0.78506100  1.0\n  Al  Al36  1  0.85552100  0.35354700  0.92793200  1.0\n  Al  Al37  1  0.77494400  0.25325700  0.69707500  1.0\n  Al  Al38  1  0.71401800  0.21284500  0.85865800  1.0\n  Al  Al39  1  0.36374400  0.35434300  0.92808300  1.0\n  Al  Al40  1  0.06052000  0.53974000  0.83973600  1.0\n  Al  Al41  1  0.35000600  0.82627300  0.98279700  1.0\n  O  O42  1  0.30361300  0.33052200  0.03181900  1.0\n  O  O43  1  0.94362300  0.47971700  0.09985500  1.0\n  O  O44  1  0.81770600  0.33979200  0.03347400  1.0\n  O  O45  1  0.81706400  0.81225600  0.03247900  1.0\n  O  O46  1  0.56862400  0.64276100  0.17920600  1.0\n  O  O47  1  0.46942200  0.47434700  0.10812100  1.0\n  O  O48  1  0.34216900  0.80952500  0.03701500  1.0\n  O  O49  1  0.46804500  0.94754500  0.10711000  1.0\n  O  O50  1  0.10859900  0.63947000  0.17902000  1.0\n  O  O51  1  0.24114300  0.77129600  0.24470300  1.0\n  O  O52  1  0.11971000  0.08173400  0.18061400  1.0\n  O  O53  1  0.98152600  0.95704600  0.10957400  1.0\n  O  O54  1  0.85544000  0.92636800  0.32195000  1.0\n  O  O55  1  0.74459900  0.76064900  0.24982500  1.0\n  O  O56  1  0.75116800  0.22750600  0.25048000  1.0\n  O  O57  1  0.39622400  0.92621100  0.32195500  1.0\n  O  O58  1  0.61319300  0.09018100  0.18248800  1.0\n  O  O59  1  0.52738900  0.05761700  0.38740800  1.0\n  O  O60  1  0.27078800  0.22739400  0.25059900  1.0\n  O  O61  1  0.40564800  0.36601800  0.32298400  1.0\n  O  O62  1  0.14123000  0.21207600  0.46466400  1.0\n  O  O63  1  0.03057500  0.04641700  0.39236100  1.0\n  O  O64  1  0.03720800  0.51313500  0.39308200  1.0\n  O  O65  1  0.81312600  0.34342300  0.53018100  1.0\n  O  O66  1  0.90001300  0.37567200  0.32448400  1.0\n  O  O67  1  0.68199900  0.21199800  0.46467400  1.0\n  O  O68  1  0.69132300  0.65190300  0.46571700  1.0\n  O  O69  1  0.55658400  0.51317700  0.39310000  1.0\n  O  O70  1  0.42727600  0.49745700  0.60758700  1.0\n  O  O71  1  0.31640700  0.33186600  0.53525900  1.0\n  O  O72  1  0.32279500  0.79878300  0.53597900  1.0\n  O  O73  1  0.18577100  0.66143800  0.46728100  1.0\n  O  O74  1  0.96760700  0.49735300  0.60758900  1.0\n  O  O75  1  0.09871100  0.62940200  0.67309700  1.0\n  O  O76  1  0.97677500  0.93802900  0.60866400  1.0\n  O  O77  1  0.84242300  0.79884000  0.53599400  1.0\n  O  O78  1  0.71273100  0.78321700  0.75073300  1.0\n  O  O79  1  0.60193900  0.61767300  0.67842600  1.0\n  O  O80  1  0.60801500  0.08448800  0.67910700  1.0\n  O  O81  1  0.47148600  0.94699900  0.61027300  1.0\n  O  O82  1  0.25323000  0.78315400  0.75074500  1.0\n  O  O83  1  0.38432400  0.91486900  0.81645600  1.0\n  O  O84  1  0.26231100  0.22378300  0.75188900  1.0\n  O  O85  1  0.12840400  0.08456500  0.67912300  1.0\n  O  O86  1  0.99675100  0.06936600  0.89403600  1.0\n  O  O87  1  0.88716300  0.90412100  0.82141300  1.0\n  O  O88  1  0.75727900  0.23247000  0.75324700  1.0\n  O  O89  1  0.54007200  0.06909000  0.89424300  1.0\n  O  O90  1  0.89339600  0.37008100  0.82217700  1.0\n  O  O91  1  0.67188700  0.19539900  0.96200100  1.0\n  O  O92  1  0.54969200  0.50567100  0.89551700  1.0\n  O  O93  1  0.41459900  0.36992200  0.82219100  1.0\n  O  O94  1  0.17257800  0.19090100  0.96242600  1.0\n  O  O95  1  0.18360400  0.65557100  0.96387300  1.0\n  O  O96  1  0.04359200 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{"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [10.041757531661, 5.7830419676, 27.046182038742998]}, {"abc": [0.757279, 0.23247, 0.753247], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [7.1739687063, 2.314209748682, 24.801720306517]}, {"abc": [0.540072, 0.06909, 0.894243], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [5.8597857695040005, 1.710904221978, 29.444212551873]}, {"abc": [0.893396, 0.370081, 0.822177], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [8.548244074661001, 3.108805356024, 27.071337816747004]}, {"abc": [0.671887, 0.195399, 0.962001], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [7.1735653641670005, 2.447091035244, 31.675240308411002]}, {"abc": [0.549692, 0.505671, 0.895517], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [7.170772012935, 3.900006755044, 29.486160799487003]}, {"abc": [0.414599, 0.369922, 0.822191], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [5.795155217904, 3.1080301736499996, 27.071798786501002]}, {"abc": [0.172578, 0.190901, 0.962426], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [4.291281656167, 2.425205844778, 31.689234033086002]}, {"abc": [0.183604, 0.655571, 0.963873], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [5.691400094035, 4.75529105106, 31.736878549803002]}, {"abc": [0.043592, 0.519423, 0.895455], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [4.300391274587, 3.968806103496, 29.484119362005]}, {"abc": [0.702681, 0.651936, 0.963343], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [8.663708674658, 4.73627176031, 31.719427551973]}], "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_MgAl2O4\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   23.84208970\n_cell_length_b   23.84208970\n_cell_length_c   23.84208979\n_cell_angle_alpha   13.90222470\n_cell_angle_beta   13.90222470\n_cell_angle_gamma   13.90222410\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   MgAl2O4\n_chemical_formula_sum   'Mg10 Al20 O40'\n_cell_volume   680.88320622\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  Mg  Mg0  1  0.82418000  0.82418000  0.82418000  1.0\n  Mg  Mg1  1  0.42401500  0.42401500  0.42401500  1.0\n  Mg  Mg2  1  0.49968000  0.49968000  0.49968000  1.0\n  Mg  Mg3  1  0.02481800  0.02481800  0.02481800  1.0\n  Mg  Mg4  1  0.09932000  0.09932000  0.09932000  1.0\n  Mg  Mg5  1  0.62518300  0.62518300  0.62518300  1.0\n  Mg  Mg6  1  0.22504400  0.22504400  0.22504400  1.0\n  Mg  Mg7  1  0.37579800  0.37579800  0.37579800  1.0\n  Mg  Mg8  1  0.97511500  0.97511500  0.97511500  1.0\n  Mg  Mg9  1  0.57479400  0.57479400  0.57479400  1.0\n  Al  Al10  1  0.30476000  0.79060800  0.30476000  1.0\n  Al  Al11  1  0.79060800  0.30476000  0.30476000  1.0\n  Al  Al12  1  0.30476000  0.30476000  0.79060800  1.0\n  Al  Al13  1  0.90272100  0.39420200  0.90272100  1.0\n  Al  Al14  1  0.99995900  0.50027400  0.50027400  1.0\n  Al  Al15  1  0.77603400  0.77603400  0.77603400  1.0\n  Al  Al16  1  0.70018100  0.70018100  0.70018100  1.0\n  Al  Al17  1  0.39420200  0.90272100  0.90272100  1.0\n  Al  Al18  1  0.90272100  0.90272100  0.39420200  1.0\n  Al  Al19  1  0.50027400  0.99995900  0.50027400  1.0\n  Al  Al20  1  0.59937300  0.10049300  0.10049300  1.0\n  Al  Al21  1  0.30019900  0.30019900  0.30019900  1.0\n  Al  Al22  1  0.50027400  0.50027400  0.99995900  1.0\n  Al  Al23  1  0.10049300  0.59937300  0.10049300  1.0\n  Al  Al24  1  0.19488300  0.70282200  0.70282200  1.0\n  Al  Al25  1  0.90039000  0.90039000  0.90039000  1.0\n  Al  Al26  1  0.70282200  0.19488300  0.70282200  1.0\n  Al  Al27  1  0.10049300  0.10049300  0.59937300  1.0\n  Al  Al28  1  0.70282200  0.70282200  0.19488300  1.0\n  Al  Al29  1  0.17529600  0.17529600  0.17529600  1.0\n  O  O30  1  0.63403800  0.17594100  0.63403800  1.0\n  O  O31  1  0.45202200  0.45202200  0.45202200  1.0\n  O  O32  1  0.17594100  0.63403800  0.63403800  1.0\n  O  O33  1  0.63403800  0.63403800  0.17594100  1.0\n  O  O34  1  0.95844300  0.95844300  0.43830700  1.0\n  O  O35  1  0.23461400  0.77321500  0.23461400  1.0\n  O  O36  1  0.14909300  0.14909300  0.14909300  1.0\n  O  O37  1  0.05204400  0.05204400  0.05204400  1.0\n  O  O38  1  0.43830700  0.95844300  0.95844300  1.0\n  O  O39  1  0.77321500  0.23461400  0.23461400  1.0\n  O  O40  1  0.95844300  0.43830700  0.95844300  1.0\n  O  O41  1  0.23461400  0.23461400  0.77321500  1.0\n  O  O42  1  0.57194600  0.57194600  0.00931700  1.0\n  O  O43  1  0.83078400  0.38536000  0.83078400  1.0\n  O  O44  1  0.00931700  0.57194600  0.57194600  1.0\n  O  O45  1  0.75006400  0.75006400  0.75006400  1.0\n  O  O46  1  0.65269300  0.65269300  0.65269300  1.0\n  O  O47  1  0.38536000  0.83078400  0.83078400  1.0\n  O  O48  1  0.57194600  0.00931700  0.57194600  1.0\n  O  O49  1  0.83078400  0.83078400  0.38536000  1.0\n  O  O50  1  0.16920500  0.16920500  0.61414800  1.0\n  O  O51  1  0.43097600  0.98504700  0.43097600  1.0\n  O  O52  1  0.61414800  0.16920500  0.16920500  1.0\n  O  O53  1  0.98504700  0.43097600  0.43097600  1.0\n  O  O54  1  0.34750900  0.34750900  0.34750900  1.0\n  O  O55  1  0.25265200  0.25265200  0.25265200  1.0\n  O  O56  1  0.16920500  0.61414800  0.16920500  1.0\n  O  O57  1  0.43097600  0.43097600  0.98504700  1.0\n  O  O58  1  0.76860900  0.76860900  0.21526600  1.0\n  O  O59  1  0.03025600  0.58749200  0.03025600  1.0\n  O  O60  1  0.21526600  0.76860900  0.76860900  1.0\n  O  O61  1  0.85256400  0.85256400  0.85256400  1.0\n  O  O62  1  0.94719500  0.94719500  0.94719500  1.0\n  O  O63  1  0.58749200  0.03025600  0.03025600  1.0\n  O  O64  1  0.76860900  0.21526600  0.76860900  1.0\n  O  O65  1  0.03025600  0.03025600  0.58749200  1.0\n  O  O66  1  0.35448700  0.35448700  0.84577500  1.0\n  O  O67  1  0.54636800  0.54636800  0.54636800  1.0\n  O  O68  1  0.84577500  0.35448700  0.35448700  1.0\n  O  O69  1  0.35448700  0.84577500  0.35448700  1.0\n", "composition": {"Al": 20.0, "Mg": 10.0, "O": 40.0}, "description": "", "elements": ["Al", "Mg", "O"], "formula": "MgAl2O4", "identifiers": {"materials_project_id": "mp-531530"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 4.183400000000001, "density": 3.4695776455943736, "energy_above_hull": 0.016482537142850084, "formation_energy_per_atom": -3.353518839999999, "is_stable": false, "ordering": "NM", "theoretical": true, "total_magnetization": 3.8e-05, "volume": 680.8832062223277}, "record_id": "mp-531530", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 23.842089699234712, "alpha": 13.902224699894672, "b": 23.842089699234712, "beta": 13.902224699894672, "c": 23.842089785492043, "gamma": 13.902224101674188, "matrix": [[23.666845, -2.885427, 0.0], [23.666845, 2.885427, 0.0], [23.315058, 0.0, 4.98531]], "pbc": [true, true, true], "volume": 680.8832062223277}, "properties": {}, "sites": [{"abc": [0.82418, 0.82418, 0.82418], "label": "Mg", "properties": {"magmom": -0.0}, "species": [{"element": "Mg", "occu": 1.0}], "xyz": [58.22728512664, 0.0, 4.1087927958]}, {"abc": [0.424015, 0.424015, 0.424015], "label": "Mg", "properties": {"magmom": -0.0}, "species": [{"element": "Mg", "occu": 1.0}], "xyz": [29.956128883219996, 0.0, 2.11384621965]}, {"abc": [0.49968, 0.49968, 0.49968], "label": "Mg", "properties": {"magmom": -0.0}, "species": [{"element": "Mg", "occu": 1.0}], "xyz": [35.30176640064, 0.0, 2.4910597008]}, {"abc": [0.024818, 0.024818, 0.024818], "label": "Mg", "properties": {"magmom": -0.0}, "species": [{"element": "Mg", "occu": 1.0}], "xyz": [1.753360627864, 0.0, 0.12372542358000001]}, {"abc": [0.09932, 0.09932, 0.09932], "label": "Mg", "properties": {"magmom": -0.0}, "species": [{"element": "Mg", "occu": 1.0}], "xyz": [7.01683365136, 0.0, 0.49514098920000005]}, {"abc": [0.625183, 0.625183, 0.625183], "label": "Mg", "properties": {"magmom": -0.0}, "species": [{"element": "Mg", "occu": 1.0}], "xyz": [44.168396220884, 0.0, 3.1167310617300004]}, {"abc": [0.225044, 0.225044, 0.225044], "label": "Mg", "properties": {"magmom": 0.0}, "species": [{"element": "Mg", "occu": 1.0}], "xyz": [15.899076844911999, 0.0, 1.12191410364]}, {"abc": [0.375798, 0.375798, 0.375798], "label": "Mg", "properties": {"magmom": -0.0}, "species": [{"element": "Mg", "occu": 1.0}], "xyz": [26.549658200904002, 0.0, 1.8734695273800002]}, {"abc": [0.975115, 0.975115, 0.975115], "label": "Mg", "properties": {"magmom": -0.0}, "species": [{"element": "Mg", "occu": 1.0}], "xyz": [68.89065390601999, 0.0, 4.86125056065]}, {"abc": [0.574794, 0.574794, 0.574794], "label": "Mg", "properties": {"magmom": 0.0}, "species": [{"element": "Mg", "occu": 1.0}], "xyz": [40.608476457912005, 0.0, 2.86552627614]}, {"abc": [0.30476, 0.790608, 0.30476], "label": "Al", "properties": {"magmom": -0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [33.029401750039995, 1.401878937096, 1.5193230756]}, {"abc": [0.790608, 0.30476, 0.30476], "label": "Al", "properties": {"magmom": -0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [33.029401750039995, -1.401878937096, 1.5193230756]}, {"abc": [0.30476, 0.30476, 0.790608], "label": "Al", "properties": {"magmom": -0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [32.858486739663995, 0.0, 3.94142596848]}, {"abc": [0.902721, 0.394202, 0.902721], "label": "Al", "properties": {"magmom": -0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [51.741068090753004, -1.4672944526129998, 4.50034402851]}, {"abc": [0.999959, 0.500274, 0.500274], "label": "Al", "properties": {"magmom": -0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [47.169699200777, -1.441804590495, 2.49402097494]}, {"abc": [0.776034, 0.776034, 0.776034], "label": "Al", "properties": {"magmom": -0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [54.825830505432, 0.0, 3.86877006054]}, {"abc": [0.700181, 0.700181, 0.700181], "label": "Al", "properties": {"magmom": -0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [49.466911023388, 0.0, 3.4906193411100004]}, {"abc": [0.394202, 0.902721, 0.902721], "label": "Al", "properties": {"magmom": -0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [51.741068090753004, 1.4672944526129998, 4.50034402851]}, {"abc": [0.902721, 0.902721, 0.394202], "label": "Al", "properties": {"magmom": -0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [51.919958464206, 0.0, 1.9652191726200001]}, {"abc": [0.500274, 0.999959, 0.500274], "label": "Al", "properties": {"magmom": -0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [47.169699200777, 1.441804590495, 2.49402097494]}, {"abc": [0.599373, 0.100493, 0.100493], "label": "Al", "properties": {"magmom": -0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [18.906620266363998, -1.43948182176, 0.50098875783]}, {"abc": [0.300199, 0.300199, 0.300199], "label": "Al", "properties": {"magmom": -0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [21.208683500851997, 0.0, 1.49658507669]}, {"abc": [0.500274, 0.500274, 0.999959], "label": "Al", "properties": {"magmom": -0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [46.993916513681995, 0.0, 4.98510560229]}, {"abc": [0.100493, 0.599373, 0.100493], "label": "Al", "properties": {"magmom": -0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [18.906620266363998, 1.43948182176, 0.50098875783]}, {"abc": [0.194883, 0.702822, 0.702822], "label": "Al", "properties": {"magmom": -0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [37.632180784400994, 1.4656209049529998, 3.50378554482]}, {"abc": [0.90039, 0.90039, 0.90039], "label": "Al", "properties": {"magmom": -0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [63.61142621172, 0.0, 4.4887232709000005]}, {"abc": [0.702822, 0.194883, 0.702822], "label": "Al", "properties": {"magmom": -0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [37.632180784400994, -1.4656209049529998, 3.50378554482]}, {"abc": [0.100493, 0.100493, 0.599373], "label": "Al", "properties": {"magmom": -0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [18.731120767804, 0.0, 2.9880602106300005]}, {"abc": [0.702822, 0.702822, 0.194883], "label": "Al", "properties": {"magmom": -0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [37.81086712139399, 0.0, 0.97155216873]}, {"abc": [0.175296, 0.175296, 0.175296], "label": "Al", "properties": {"magmom": -0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [12.384442929408, 0.0, 0.87390490176]}, {"abc": [0.634038, 0.175941, 0.634038], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [33.952280190459, -1.321805452419, 3.16087598178]}, {"abc": [0.452022, 0.452022, 0.452022], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [31.934788368455997, 0.0, 2.25346979682]}, {"abc": [0.175941, 0.634038, 0.634038], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [33.952280190459, 1.321805452419, 3.16087598178]}, {"abc": [0.634038, 0.634038, 0.175941], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [34.113432759797995, 0.0, 0.8771204267099999]}, {"abc": [0.958443, 0.958443, 0.438307], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [55.585796971476, 0.0, 2.18509627017]}, {"abc": [0.234614, 0.773215, 0.234614], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [29.322171747117, 1.554093867627, 1.16962352034]}, {"abc": [0.149093, 0.149093, 0.149093], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [10.533233785564, 0.0, 0.74327482383]}, {"abc": [0.052044, 0.052044, 0.052044], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [3.676843440912, 0.0, 0.25945547364]}, {"abc": [0.438307, 0.958443, 0.958443], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [55.402819888444, 1.500814458072, 4.778135472330001]}, {"abc": [0.773215, 0.234614, 0.234614], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [29.322171747117, -1.554093867627, 1.16962352034]}, {"abc": [0.958443, 0.438307, 0.958443], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [55.402819888444, -1.500814458072, 4.778135472330001]}, {"abc": [0.234614, 0.234614, 0.773215], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [29.13269891713, 0.0, 3.85471647165]}, {"abc": [0.571946, 0.571946, 0.009317], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [27.289541056125994, 0.0, 0.046448133270000004]}, {"abc": [0.830784, 0.38536, 0.830784], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [48.152068691151996, -1.2852384360479998, 4.1417157830399995]}, {"abc": [0.009317, 0.571946, 0.571946], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [27.091615488102995, 1.6234249075829998, 2.8513281132599997]}, {"abc": [0.750064, 0.750064, 0.750064], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [52.991082519871995, 0.0, 3.73930155984]}, {"abc": [0.652693, 0.652693, 0.652693], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [46.111943278363995, 0.0, 3.25387693983]}, {"abc": [0.38536, 0.830784, 0.830784], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [48.152068691151996, 1.2852384360479998, 4.1417157830399995]}, {"abc": [0.571946, 0.009317, 0.571946], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [27.091615488102995, -1.6234249075829998, 2.8513281132599997]}, {"abc": [0.830784, 0.830784, 0.38536], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [48.30876306384, 0.0, 1.9211390616]}, {"abc": [0.169205, 0.169205, 0.614148], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [22.327993257034002, 0.0, 3.0617181658800003]}, {"abc": [0.430976, 0.985047, 0.430976], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [43.561027294043, 1.5987314233169998, 2.14854896256]}, {"abc": [0.614148, 0.169205, 0.169205], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [22.484518420175, -1.283850545661, 0.8435393785499999]}, {"abc": [0.985047, 0.430976, 0.430976], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [43.561027294043, -1.5987314233169998, 2.14854896256]}, {"abc": [0.347509, 0.347509, 0.347509], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [24.551075768732, 0.0, 1.73244009279]}, {"abc": [0.252652, 0.252652, 0.252652], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [17.849547479696, 0.0, 1.25954854212]}, {"abc": [0.169205, 0.614148, 0.169205], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [22.484518420175, 1.283850545661, 0.8435393785499999]}, {"abc": [0.430976, 0.430976, 0.985047], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [43.366112319166, 0.0, 4.91076465957]}, {"abc": [0.768609, 0.768609, 0.215266], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [41.400039412637994, 0.0, 1.0731677424600001]}, {"abc": [0.030256, 0.587492, 0.030256], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [15.325566559908, 1.607863799772, 0.15083553936000002]}, {"abc": [0.215266, 0.768609, 0.768609], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [41.205380538697, 1.596630832461, 3.83175413379]}, {"abc": [0.852564, 0.852564, 0.852564], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [60.232579189872, 0.0, 4.25029583484]}, {"abc": [0.947195, 0.947195, 0.947195], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [66.91814086186, 0.0, 4.722060705450001]}, {"abc": [0.587492, 0.030256, 0.030256], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [15.325566559908, -1.607863799772, 0.15083553936000002]}, {"abc": [0.768609, 0.215266, 0.768609], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [41.205380538697, -1.596630832461, 3.83175413379]}, {"abc": [0.030256, 0.030256, 0.587492], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [15.129538179176, 0.0, 2.92882974252]}, {"abc": [0.354487, 0.354487, 0.845775], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [36.49847094698, 0.0, 4.216450565250001]}, {"abc": [0.546368, 0.546368, 0.546368], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [38.600215147263995, 0.0, 2.72381385408]}, {"abc": [0.845775, 0.354487, 0.354487], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [36.671299678636004, -1.4175756599760003, 1.76722758597]}, {"abc": [0.354487, 0.845775, 0.354487], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [36.671299678636004, 1.4175756599760003, 1.76722758597]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Trigonal", "hall": "R 3 -2\"", "number": 160, "point_group": "3m", "symbol": "R3m", "symprec": 0.1, "version": "2.7.0"}}}
{"cif": "# generated using pymatgen\ndata_MgAl2O4\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   19.21121130\n_cell_length_b   19.21121130\n_cell_length_c   19.21121096\n_cell_angle_alpha   17.24484730\n_cell_angle_beta   17.24484730\n_cell_angle_gamma   17.24484761\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   MgAl2O4\n_chemical_formula_sum   'Mg8 Al16 O32'\n_cell_volume   543.72606343\n_cell_formula_units_Z   8\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  Mg  Mg0  1  0.15540300  0.15540300  0.15540300  1.0\n  Mg  Mg1  1  0.40529100  0.40529100  0.40529100  1.0\n  Mg  Mg2  1  0.74965800  0.74965800  0.74965800  1.0\n  Mg  Mg3  1  0.65537600  0.65537600  0.65537600  1.0\n  Mg  Mg4  1  0.90599500  0.90599500  0.90599500  1.0\n  Mg  Mg5  1  0.99936100  0.99936100  0.99936100  1.0\n  Mg  Mg6  1  0.59448100  0.59448100  0.59448100  1.0\n  Mg  Mg7  1  0.49961400  0.49961400  0.49961400  1.0\n  Al  Al8  1  0.62020800  0.62020800  0.13522900  1.0\n  Al  Al9  1  0.13522900  0.62020800  0.62020800  1.0\n  Al  Al10  1  0.62020800  0.13522900  0.62020800  1.0\n  Al  Al11  1  0.87067600  0.87067600  0.38438200  1.0\n  Al  Al12  1  0.38438200  0.87067600  0.87067600  1.0\n  Al  Al13  1  0.12215200  0.12215200  0.63048000  1.0\n  Al  Al14  1  0.87067600  0.38438200  0.87067600  1.0\n  Al  Al15  1  0.63048000  0.12215200  0.12215200  1.0\n  Al  Al16  1  0.09507900  0.09507900  0.09507900  1.0\n  Al  Al17  1  0.12215200  0.63048000  0.12215200  1.0\n  Al  Al18  1  0.37275000  0.37275000  0.88055100  1.0\n  Al  Al19  1  0.88055100  0.37275000  0.37275000  1.0\n  Al  Al20  1  0.34530800  0.34530800  0.34530800  1.0\n  Al  Al21  1  0.25053700  0.25053700  0.25053700  1.0\n  Al  Al22  1  0.37275000  0.88055100  0.37275000  1.0\n  Al  Al23  1  0.84417500  0.84417500  0.84417500  1.0\n  O  O24  1  0.32359800  0.78261200  0.32359800  1.0\n  O  O25  1  0.78261200  0.32359800  0.32359800  1.0\n  O  O26  1  0.44002100  0.44002100  0.44002100  1.0\n  O  O27  1  0.32359800  0.32359800  0.78261200  1.0\n  O  O28  1  0.57358000  0.03221600  0.57358000  1.0\n  O  O29  1  0.93310000  0.93310000  0.45220000  1.0\n  O  O30  1  0.45220000  0.93310000  0.93310000  1.0\n  O  O31  1  0.03221600  0.57358000  0.57358000  1.0\n  O  O32  1  0.68997200  0.68997200  0.68997200  1.0\n  O  O33  1  0.81121300  0.81121300  0.81121300  1.0\n  O  O34  1  0.57358000  0.57358000  0.03221600  1.0\n  O  O35  1  0.93310000  0.45220000  0.93310000  1.0\n  O  O36  1  0.82197800  0.28374400  0.82197800  1.0\n  O  O37  1  0.18248700  0.18248700  0.70353100  1.0\n  O  O38  1  0.70353100  0.18248700  0.18248700  1.0\n  O  O39  1  0.06165500  0.06165500  0.06165500  1.0\n  O  O40  1  0.28374400  0.82197800  0.82197800  1.0\n  O  O41  1  0.93997200  0.93997200  0.93997200  1.0\n  O  O42  1  0.82197800  0.82197800  0.28374400  1.0\n  O  O43  1  0.18248700  0.70353100  0.18248700  1.0\n  O  O44  1  0.08075900  0.52325900  0.08075900  1.0\n  O  O45  1  0.41832200  0.41832200  0.97970100  1.0\n  O  O46  1  0.97970100  0.41832200  0.41832200  1.0\n  O  O47  1  0.31246700  0.31246700  0.31246700  1.0\n  O  O48  1  0.19070700  0.19070700  0.19070700  1.0\n  O  O49  1  0.52325900  0.08075900  0.08075900  1.0\n  O  O50  1  0.41832200  0.97970100  0.41832200  1.0\n  O  O51  1  0.08075900  0.08075900  0.52325900  1.0\n  O  O52  1  0.68638800  0.68638800  0.19555800  1.0\n  O  O53  1  0.19555800  0.68638800  0.68638800  1.0\n  O  O54  1  0.55825400  0.55825400  0.55825400  1.0\n  O  O55  1  0.68638800  0.19555800  0.68638800  1.0\n", "composition": {"Al": 16.0, "Mg": 8.0, "O": 32.0}, "description": "", "elements": ["Al", "Mg", "O"], "formula": "MgAl2O4", "identifiers": {"materials_project_id": "mp-531793"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 4.020999999999999, "density": 3.475834337107757, "energy_above_hull": 0.03323142839284987, "formation_energy_per_atom": -3.3367699487499993, "is_stable": false, "ordering": "NM", "theoretical": true, "total_magnetization": 0.0008162, "volume": 543.7260634315148}, "record_id": "mp-531793", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 19.211211302217382, "alpha": 17.244847297331305, "b": 19.211211302217382, "beta": 17.244847297331305, "c": 19.211210959273807, "gamma": 17.24484761213308, "matrix": [[18.994082, -2.880189, 0.0], [18.994082, 2.880189, 0.0], [18.557341, 0.0, 4.969479]], "pbc": [true, true, true], "volume": 543.7260634315148}, "properties": {}, "sites": [{"abc": [0.155403, 0.155403, 0.155403], "label": "Mg", "properties": {"magmom": 0.0}, "species": [{"element": "Mg", "occu": 1.0}], "xyz": [8.787341113515, 0.0, 0.772271945037]}, {"abc": [0.405291, 0.405291, 0.405291], "label": "Mg", "properties": {"magmom": -0.0}, "species": [{"element": "Mg", "occu": 1.0}], "xyz": [22.917384266955, 0.0, 2.014085113389]}, {"abc": [0.749658, 0.749658, 0.749658], "label": "Mg", "properties": {"magmom": -0.0}, "species": [{"element": "Mg", "occu": 1.0}], "xyz": [42.389790187290004, 0.0, 3.7254096881820002]}, {"abc": [0.655376, 0.655376, 0.655376], "label": "Mg", "properties": {"magmom": -0.0}, "species": [{"element": "Mg", "occu": 1.0}], "xyz": [37.058566884879994, 0.0, 3.2568772691039998]}, {"abc": [0.905995, 0.905995, 0.905995], "label": "Mg", "properties": {"magmom": -0.0}, "species": [{"element": "Mg", "occu": 1.0}], "xyz": [51.229944802475, 0.0, 4.502323126605]}, {"abc": [0.999361, 0.999361, 0.999361], "label": "Mg", "properties": {"magmom": -0.0}, "species": [{"element": "Mg", "occu": 1.0}], "xyz": [56.509372422305006, 0.0, 4.966303502919]}, {"abc": [0.594481, 0.594481, 0.594481], "label": "Mg", "properties": {"magmom": -0.0}, "species": [{"element": "Mg", "occu": 1.0}], "xyz": [33.615228357905, 0.0, 2.9542608453990002]}, {"abc": [0.499614, 0.499614, 0.499614], "label": "Mg", "properties": {"magmom": -0.0}, "species": [{"element": "Mg", "occu": 1.0}], "xyz": [28.25092593507, 0.0, 2.4828212811059998]}, {"abc": [0.620208, 0.620208, 0.135229], "label": "Al", "properties": {"magmom": -0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [26.070053884201, 0.0, 0.6720176756909999]}, {"abc": [0.135229, 0.620208, 0.620208], "label": "Al", "properties": {"magmom": -0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [25.858243670762, 1.3968311810310001, 3.0821106316319997]}, {"abc": [0.620208, 0.135229, 0.620208], "label": "Al", "properties": {"magmom": -0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [25.858243670762, -1.3968311810310001, 3.0821106316319997]}, {"abc": [0.870676, 0.870676, 0.384382], "label": "Al", "properties": {"magmom": -0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [40.208490527125996, 0.0, 1.910178276978]}, {"abc": [0.384382, 0.870676, 0.870676], "label": "Al", "properties": {"magmom": -0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [39.996105999272004, 1.4006186295660001, 4.326806097804]}, {"abc": [0.122152, 0.122152, 0.63048], "label": "Al", "properties": {"magmom": -0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [16.340362562608, 0.0, 3.13315711992]}, {"abc": [0.870676, 0.384382, 0.870676], "label": "Al", "properties": {"magmom": -0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [39.996105999272004, -1.4006186295660001, 4.326806097804]}, {"abc": [0.63048, 0.122152, 0.122152], "label": "Al", "properties": {"magmom": -0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [16.562370241656, -1.4640807139920002, 0.607031798808]}, {"abc": [0.095079, 0.095079, 0.095079], "label": "Al", "properties": {"magmom": -0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [5.376290069895, 0.0, 0.47249309384099997]}, {"abc": [0.122152, 0.63048, 0.122152], "label": "Al", "properties": {"magmom": -0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [16.562370241656, 1.4640807139920002, 0.607031798808]}, {"abc": [0.37275, 0.37275, 0.880551], "label": "Al", "properties": {"magmom": -0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [30.500773305891002, 0.0, 4.375879702929]}, {"abc": [0.880551, 0.37275, 0.37275], "label": "Al", "properties": {"magmom": -0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [30.722550822431998, -1.4625628543889997, 1.85237329725]}, {"abc": [0.345308, 0.345308, 0.345308], "label": "Al", "properties": {"magmom": -0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [19.52561524054, 0.0, 1.716000854532]}, {"abc": [0.250537, 0.250537, 0.250537], "label": "Al", "properties": {"magmom": -0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [14.166741186185, 0.0, 1.245038360223]}, {"abc": [0.37275, 0.880551, 0.37275], "label": "Al", "properties": {"magmom": -0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [30.722550822431998, 1.4625628543889997, 1.85237329725]}, {"abc": [0.844175, 0.844175, 0.844175], "label": "Al", "properties": {"magmom": -0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [47.734301683374994, 0.0, 4.195109934825]}, {"abc": [0.323598, 0.782612, 0.323598], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [27.016561882138, 1.322047073646, 1.608113465442]}, {"abc": [0.782612, 0.323598, 0.323598], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [27.016561882138, -1.322047073646, 1.608113465442]}, {"abc": [0.440021, 0.440021, 0.440021], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [24.881209655604998, 0.0, 2.1866751190589997]}, {"abc": [0.323598, 0.323598, 0.782612], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [26.816091648764, 0.0, 3.8891738991479996]}, {"abc": [0.57358, 0.032216, 0.57358], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [22.150658550052, -1.559230637796, 2.8503937648199997]}, {"abc": [0.9331, 0.9331, 0.4522], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [43.8383854286, 0.0, 2.2471984037999997]}, {"abc": [0.4522, 0.9331, 0.9331], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [43.6283566817, 1.3850828901000003, 4.6370208549]}, {"abc": [0.032216, 0.57358, 0.57358], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [22.150658550052, 1.559230637796, 2.8503937648199997]}, {"abc": [0.689972, 0.689972, 0.689972], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [39.01481517586, 0.0, 3.428801364588]}, {"abc": [0.811213, 0.811213, 0.811213], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [45.87044874756499, 0.0, 4.031305968027]}, {"abc": [0.57358, 0.57358, 0.032216], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [22.387094404775997, 0.0, 0.160096735464]}, {"abc": [0.9331, 0.4522, 0.9331], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [43.6283566817, -1.3850828901000003, 4.6370208549]}, {"abc": [0.821978, 0.283744, 0.821978], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [36.255900377702, -1.5502156462260002, 4.084802409462]}, {"abc": [0.182487, 0.182487, 0.703531], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [19.988010754939, 0.0, 3.496182530349]}, {"abc": [0.703531, 0.182487, 0.182487], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [20.215572032543, -1.5007051973160002, 0.906865314273]}, {"abc": [0.061655, 0.061655, 0.061655], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [3.486313110775, 0.0, 0.306393227745]}, {"abc": [0.283744, 0.821978, 0.821978], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [36.255900377702, 1.5502156462260002, 4.084802409462]}, {"abc": [0.939972, 0.939972, 0.939972], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [53.15119142586, 0.0, 4.671171114588]}, {"abc": [0.821978, 0.821978, 0.283744], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [36.490969233095996, 0.0, 1.410059849376]}, {"abc": [0.182487, 0.703531, 0.182487], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [20.215572032543, 1.5007051973160002, 0.906865314273]}, {"abc": [0.080759, 0.523259, 0.080759], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [12.971439723295, 1.2744836325000002, 0.40133015456099996]}, {"abc": [0.418322, 0.418322, 0.979701], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [34.071930275849, 0.0, 4.868603545779]}, {"abc": [0.979701, 0.418322, 0.418322], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [34.317107501688, -1.616877620631, 2.078842394238]}, {"abc": [0.312467, 0.312467, 0.312467], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [17.668604310835, 0.0, 1.5527981946929998]}, {"abc": [0.190707, 0.190707, 0.190707], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [10.783623622034998, 0.0, 0.9477144316529998]}, {"abc": [0.523259, 0.080759, 0.080759], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [12.971439723295, -1.2744836325000002, 0.40133015456099996]}, {"abc": [0.418322, 0.979701, 0.418322], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [34.317107501688, 1.616877620631, 2.078842394238]}, {"abc": [0.080759, 0.080759, 0.523259], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [12.778181830795, 0.0, 2.600324612061]}, {"abc": [0.686388, 0.686388, 0.195558], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [29.70365640291, 0.0, 0.971821374282]}, {"abc": [0.195558, 0.686388, 0.686388], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [29.48929081788, 1.41368316687, 3.4109907518519997]}, {"abc": [0.558254, 0.558254, 0.558254], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [31.566754348270003, 0.0, 2.774231529666]}, {"abc": [0.686388, 0.195558, 0.686388], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [29.48929081788, -1.41368316687, 3.4109907518519997]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Trigonal", "hall": "R 3 -2\"", "number": 160, "point_group": "3m", "symbol": "R3m", "symprec": 0.1, "version": "2.7.0"}}}
{"cif": "# generated using pymatgen\ndata_MgAl2O4\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   5.71143100\n_cell_length_b   5.71143100\n_cell_length_c   32.83957367\n_cell_angle_alpha   84.94928670\n_cell_angle_beta   84.94928670\n_cell_angle_gamma   59.93990688\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   MgAl2O4\n_chemical_formula_sum   'Mg14 Al28 O56'\n_cell_volume   922.35982872\n_cell_formula_units_Z   14\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  Mg  Mg0  1  0.65950525  0.65950525  0.02038476  1.0\n  Mg  Mg1  1  -0.00035167  -0.00035167  0.00141477  1.0\n  Mg  Mg2  1  0.43092094  0.43092094  0.21419327  1.0\n  Mg  Mg3  1  0.23166205  0.23166205  0.30164858  1.0\n  Mg  Mg4  1  0.51808883  0.51808883  0.44625230  1.0\n  Mg  Mg5  1  0.62514140  0.62514140  0.12442042  1.0\n  Mg  Mg6  1  0.91504823  0.91504823  0.26904641  1.0\n  Mg  Mg7  1  0.80418436  0.80418436  0.58915152  1.0\n  Mg  Mg8  1  0.19652139  0.19652139  0.41053490  1.0\n  Mg  Mg9  1  0.08882339  0.08882339  0.73190957  1.0\n  Mg  Mg10  1  0.37510434  0.37510434  0.87496258  1.0\n  Mg  Mg11  1  0.48265231  0.48265231  0.55336699  1.0\n  Mg  Mg12  1  0.76747301  0.76747301  0.69620220  1.0\n  Mg  Mg13  1  0.05323420  0.05323420  0.83966438  1.0\n  Al  Al14  1  0.94129675  0.94129675  0.16095034  1.0\n  Al  Al15  1  0.64405544  0.14103792  0.07179738  1.0\n  Al  Al16  1  0.28409361  0.28409361  0.14175134  1.0\n  Al  Al17  1  0.14103792  0.64405544  0.07179738  1.0\n  Al  Al18  1  0.14065623  0.14065623  0.07173396  1.0\n  Al  Al19  1  0.92132002  0.43254590  0.21495229  1.0\n  Al  Al20  1  0.57256557  0.57256557  0.28583223  1.0\n  Al  Al21  1  0.43254590  0.92132002  0.21495229  1.0\n  Al  Al22  1  0.21511171  0.71438034  0.35719382  1.0\n  Al  Al23  1  0.00000488  0.00000488  0.49995482  1.0\n  Al  Al24  1  0.85746395  0.85746395  0.42851405  1.0\n  Al  Al25  1  0.71438034  0.21511171  0.35719382  1.0\n  Al  Al26  1  0.71479247  0.71479247  0.35737076  1.0\n  Al  Al27  1  0.50030085  0.00009673  0.49994004  1.0\n  Al  Al28  1  0.14317028  0.14317028  0.57120604  1.0\n  Al  Al29  1  0.00009673  0.50030085  0.49994004  1.0\n  Al  Al30  1  0.28557913  0.78589830  0.64271781  1.0\n  Al  Al31  1  0.57109191  0.57109191  0.78548185  1.0\n  Al  Al32  1  0.78589830  0.28557913  0.64271781  1.0\n  Al  Al33  1  0.42836535  0.42836535  0.71397818  1.0\n  Al  Al34  1  0.28549364  0.28549364  0.64271365  1.0\n  Al  Al35  1  0.07200741  0.57098205  0.78547832  1.0\n  Al  Al36  1  0.85490066  0.85490066  0.92834343  1.0\n  Al  Al37  1  0.71449253  0.71449253  0.85640332  1.0\n  Al  Al38  1  0.85496908  0.36163544  0.92831278  1.0\n  Al  Al39  1  0.57098205  0.07200741  0.78547832  1.0\n  Al  Al40  1  0.36163544  0.85496908  0.92831278  1.0\n  Al  Al41  1  0.33961471  0.33961471  0.98086675  1.0\n  O  O42  1  0.29057847  0.83280981  0.04153912  1.0\n  O  O43  1  0.96379425  0.96379425  0.10574811  1.0\n  O  O44  1  0.83280981  0.29057847  0.04153912  1.0\n  O  O45  1  0.83335320  0.83335320  0.04148766  1.0\n  O  O46  1  0.44404961  0.44404961  0.10417877  1.0\n  O  O47  1  0.58705099  0.10519339  0.17594595  1.0\n  O  O48  1  0.24383948  0.24383948  0.24135698  1.0\n  O  O49  1  0.10519339  0.58705099  0.17594595  1.0\n  O  O50  1  0.44304729  0.00547928  0.10366860  1.0\n  O  O51  1  0.32113361  0.32113361  0.03595602  1.0\n  O  O52  1  0.11241858  0.11241858  0.17722471  1.0\n  O  O53  1  0.00547928  0.44304729  0.10366860  1.0\n  O  O54  1  0.73872290  0.73872290  0.24772210  1.0\n  O  O55  1  0.85760406  0.41187135  0.32392979  1.0\n  O  O56  1  0.53743364  0.53743364  0.38716883  1.0\n  O  O57  1  0.41187135  0.85760406  0.32392979  1.0\n  O  O58  1  0.74717826  0.28787252  0.24985100  1.0\n  O  O59  1  0.61555497  0.61555497  0.18307066  1.0\n  O  O60  1  0.40980212  0.40980212  0.32339188  1.0\n  O  O61  1  0.28787252  0.74717826  0.24985100  1.0\n  O  O62  1  0.14199933  0.69587804  0.46667737  1.0\n  O  O63  1  0.01806986  0.01806986  0.39143237  1.0\n  O  O64  1  0.69587804  0.14199933  0.46667737  1.0\n  O  O65  1  0.01823636  0.57323458  0.39150841  1.0\n  O  O66  1  0.89138849  0.89138849  0.32811240  1.0\n  O  O67  1  0.82335845  0.82335845  0.53010115  1.0\n  O  O68  1  0.69587709  0.69587709  0.46667572  1.0\n  O  O69  1  0.57323458  0.01823636  0.39150841  1.0\n  O  O70  1  0.30381872  0.30381872  0.53412921  1.0\n  O  O71  1  0.42769017  0.98145901  0.60943631  1.0\n  O  O72  1  0.10891724  0.10891724  0.67287423  1.0\n  O  O73  1  0.30361195  0.85897227  0.53414480  1.0\n  O  O74  1  0.98145901  0.42769017  0.60943631  1.0\n  O  O75  1  0.17663375  0.17663375  0.47038949  1.0\n  O  O76  1  0.98177248  0.98177248  0.60944690  1.0\n  O  O77  1  0.85897227  0.30361195  0.53414480  1.0\n  O  O78  1  0.58906570  0.58906570  0.67691920  1.0\n  O  O79  1  0.71271571  0.26728762  0.75219829  1.0\n  O  O80  1  0.39457437  0.39457437  0.81576668  1.0\n  O  O81  1  0.26728762  0.71271571  0.75219829  1.0\n  O  O82  1  0.58925423  0.14414793  0.67692453  1.0\n  O  O83  1  0.46221810  0.46221810  0.61317616  1.0\n  O  O84  1  0.26703968  0.26703968  0.75220114  1.0\n  O  O85  1  0.14414793  0.58925423  0.67692453  1.0\n  O  O86  1  0.99687584  0.55430490  0.89446979  1.0\n  O  O87  1  0.87543130  0.87543130  0.81964042  1.0\n  O  O88  1  0.87542344  0.42916962  0.81966640  1.0\n  O  O89  1  0.74790833  0.74790833  0.75603515  1.0\n  O  O90  1  0.68006970  0.68006970  0.95920115  1.0\n  O  O91  1  0.55430490  0.99687584  0.89446979  1.0\n  O  O92  1  0.55432253  0.55432253  0.89446136  1.0\n  O  O93  1  0.42916962  0.87542344  0.81966640  1.0\n  O  O94  1  0.17589735  0.17589735  0.96090447  1.0\n  O  O95  1  0.17575448  0.68728442  0.96089011  1.0\n  O  O96  1  0.03319131  0.03319131  0.90045591  1.0\n  O  O97  1  0.68728442  0.17575448  0.96089011  1.0\n", "composition": {"Al": 28.0, "Mg": 14.0, "O": 56.0}, "description": "", "elements": ["Al", "Mg", "O"], "formula": "MgAl2O4", "identifiers": {"materials_project_id": "mp-531840"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 3.813299999999999, "density": 3.585724257738106, "energy_above_hull": 0.009149898877548246, "formation_energy_per_atom": -3.3608514782653005, "is_stable": false, "ordering": "NM", "theoretical": true, "total_magnetization": 0.0, "volume": 922.3598287180448}, "record_id": "mp-531840", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 5.711430999107157, "alpha": 84.94928670407616, "b": 5.711430999107157, "beta": 84.94928670407616, "c": 32.83957367318808, "gamma": 59.939906878168074, 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{"abc": [0.30381872, 0.30381872, 0.53412921], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 4.786369561919194, 17.4504875304935]}, {"abc": [0.42769017, 0.98145901, 0.60943631], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-1.5799696394541618, 9.002996225342732, 19.91137573703913]}, {"abc": [0.10891724, 0.10891724, 0.67287423], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 3.3200805091694043, 21.983003049761322]}, {"abc": [0.30361195, 0.85897227, 0.5341448], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-1.5845103248451968, 7.532154544734513, 17.451412922487517]}, {"abc": [0.98145901, 0.42769017, 0.60943631], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.5799696394541618, 9.002996225342732, 19.91137573703913]}, {"abc": [0.17663375, 0.17663375, 0.47038949], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 3.3154061450063788, 15.367916506839967]}, {"abc": [0.98177248, 0.98177248, 0.6094469], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 11.74603834073028, 19.912137365639307]}, {"abc": [0.85897227, 0.30361195, 0.5341448], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.5845103248451968, 7.532154544734513, 17.451412922487517]}, {"abc": [0.5890657, 0.5890657, 0.6769192], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 8.08486060857324, 22.115872424936303]}, {"abc": [0.71271571, 0.26728762, 0.75219829], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.270860344471632, 7.355434888123355, 24.575096073222447]}, {"abc": [0.39457437, 0.39457437, 0.81576668], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 6.622971626492407, 26.651735933299094]}, {"abc": [0.26728762, 0.71271571, 0.75219829], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-1.270860344471632, 7.355434888123355, 24.575096073222447]}, {"abc": [0.58925423, 0.14414793, 0.67692453], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.269942238587812, 5.884473200060375, 22.11571312504195]}, {"abc": [0.4622181, 0.4622181, 0.61317616], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 6.617224566940854, 20.033193442571694]}, {"abc": [0.26703968, 0.26703968, 0.75220114], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 5.149128000429078, 24.574854855848827]}, {"abc": [0.14414793, 0.58925423, 0.67692453], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-1.269942238587812, 5.884473200060375, 22.11571312504195]}, {"abc": [0.99687584, 0.5543049, 0.89446979], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.2627085491207655, 10.655579647934655, 29.22354238200335]}, {"abc": [0.8754313, 0.8754313, 0.81964042], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 11.394191769941663, 26.77901227687864]}, {"abc": [0.87542344, 0.42916962, 0.8196664], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.273216252273137, 9.186252169942648, 26.779526458845492]}, {"abc": [0.74790833, 0.74790833, 0.75603515], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 9.920331722336885, 24.70083323562098]}, {"abc": [0.6800697, 0.6800697, 0.95920115], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 9.92606788689301, 31.338176398743787]}, {"abc": [0.5543049, 0.99687584, 0.89446979], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-1.2627085491207655, 10.655579647934655, 29.22354238200335]}, {"abc": [0.55432253, 0.55432253, 0.89446136], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 8.465999552600042, 29.222935186718576]}, {"abc": [0.42916962, 0.87542344, 0.8196664], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-1.273216252273137, 9.186252169942648, 26.779526458845492]}, {"abc": [0.17589735, 0.17589735, 0.96090447], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 4.94271545940233, 31.393067964593044]}, {"abc": [0.17575448, 0.68728442, 0.96089011], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-1.4594569367099257, 7.472171582278261, 31.392982122795]}, {"abc": [0.03319131, 0.03319131, 0.90045591], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 3.3291310583604092, 29.41799605358387]}, {"abc": [0.68728442, 0.17575448, 0.96089011], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.4594569367099257, 7.472171582278261, 31.392982122795]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Monoclinic", "hall": "C -2y", "number": 8, "point_group": "m", "symbol": "Cm", "symprec": 0.1, "version": "2.7.0"}}}
{"cif": "# generated using pymatgen\ndata_MgAl2O4\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   4.84378211\n_cell_length_b   4.84378211\n_cell_length_c   9.46206400\n_cell_angle_alpha   90.00000000\n_cell_angle_beta   90.00000000\n_cell_angle_gamma   146.32069145\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   MgAl2O4\n_chemical_formula_sum   'Mg2 Al4 O8'\n_cell_volume   123.10935202\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  Mg  Mg0  1  0.38912200  0.61087800  0.25000000  1.0\n  Mg  Mg1  1  0.61087800  0.38912200  0.75000000  1.0\n  Al  Al2  1  0.86543700  0.13456300  0.92672700  1.0\n  Al  Al3  1  0.13456300  0.86543700  0.42672700  1.0\n  Al  Al4  1  0.13456300  0.86543700  0.07327300  1.0\n  Al  Al5  1  0.86543700  0.13456300  0.57327300  1.0\n  O  O6  1  0.23010600  0.76989400  0.89004900  1.0\n  O  O7  1  0.23010600  0.76989400  0.60995100  1.0\n  O  O8  1  0.76989400  0.23010600  0.39004900  1.0\n  O  O9  1  0.95167900  0.04832100  0.75000000  1.0\n  O  O10  1  0.76989400  0.23010600  0.10995100  1.0\n  O  O11  1  0.50000000  0.50000000  0.50000000  1.0\n  O  O12  1  0.50000000  0.50000000  0.00000000  1.0\n  O  O13  1  0.04832100  0.95167900  0.25000000  1.0\n", "composition": {"Al": 4.0, "Mg": 2.0, "O": 8.0}, "description": "", "elements": ["Al", "Mg", "O"], "formula": "MgAl2O4", "identifiers": {"materials_project_id": "mp-556870"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 4.8621, "density": 3.837851654388625, "energy_above_hull": 0.10790889428570605, "formation_energy_per_atom": -3.2620924828571427, "is_stable": false, "ordering": "NM", "theoretical": true, "total_magnetization": 0.0006924, "volume": 123.10935201824219}, "record_id": "mp-556870", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 4.843782106224949, "alpha": 90.0, "b": 4.843782106224949, "beta": 90.0, "c": 9.462064, "gamma": 146.32069145079555, "matrix": [[1.403216, -4.636077, 0.0], [1.403216, 4.636077, 0.0], [0.0, 0.0, 9.462064]], "pbc": [true, true, true], "volume": 123.10935201824219}, "properties": {}, "sites": [{"abc": [0.389122, 0.610878, 0.25], "label": "Mg", "properties": {"magmom": -0.0}, "species": [{"element": "Mg", "occu": 1.0}], "xyz": [1.403216, 1.0280778912120003, 2.365516]}, {"abc": [0.610878, 0.389122, 0.75], "label": "Mg", "properties": {"magmom": -0.0}, "species": [{"element": "Mg", "occu": 1.0}], "xyz": [1.403216, -1.0280778912120003, 7.096548]}, {"abc": [0.865437, 0.134563, 0.926727], "label": "Al", "properties": {"magmom": 0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [1.403216, -3.388388141298, 8.768750184527999]}, {"abc": [0.134563, 0.865437, 0.426727], "label": "Al", "properties": {"magmom": 0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [1.403216, 3.388388141298, 4.037718184528]}, {"abc": [0.134563, 0.865437, 0.073273], "label": "Al", "properties": {"magmom": 0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [1.403216, 3.388388141298, 0.693313815472]}, {"abc": [0.865437, 0.134563, 0.573273], "label": "Al", "properties": {"magmom": 0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [1.403216, -3.388388141298, 5.424345815472]}, {"abc": [0.230106, 0.769894, 0.890049], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.403216, 2.502498731676, 8.421700601136]}, {"abc": [0.230106, 0.769894, 0.609951], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.403216, 2.502498731676, 5.771395398864]}, {"abc": [0.769894, 0.230106, 0.390049], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.403216, -2.502498731676, 3.6906686011359997]}, {"abc": [0.951679, 0.048321, 0.75], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.403216, -4.188037246566001, 7.096548]}, {"abc": [0.769894, 0.230106, 0.109951], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.403216, -2.502498731676, 1.040363398864]}, {"abc": [0.5, 0.5, 0.5], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.403216, 0.0, 4.731032]}, {"abc": [0.5, 0.5, 0.0], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.403216, 0.0, 0.0]}, {"abc": [0.048321, 0.951679, 0.25], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.403216, 4.188037246566001, 2.365516]}], "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_MgAl2O4\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   8.76286551\n_cell_length_b   8.76286551\n_cell_length_c   2.83163600\n_cell_angle_alpha   90.00000000\n_cell_angle_beta   90.00000000\n_cell_angle_gamma   119.99999630\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   MgAl2O4\n_chemical_formula_sum   'Mg3 Al6 O12'\n_cell_volume   188.30435558\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  Mg  Mg0  1  0.33333300  0.66666700  0.00000000  1.0\n  Mg  Mg1  1  0.00000000  0.00000000  0.50000000  1.0\n  Mg  Mg2  1  0.66666700  0.33333300  0.00000000  1.0\n  Al  Al3  1  0.02019000  0.34358400  0.00000000  1.0\n  Al  Al4  1  0.32339400  0.97981000  0.00000000  1.0\n  Al  Al5  1  0.65641600  0.67660600  0.00000000  1.0\n  Al  Al6  1  0.31448700  0.32329300  0.50000000  1.0\n  Al  Al7  1  0.00880600  0.68551300  0.50000000  1.0\n  Al  Al8  1  0.67670700  0.99119400  0.50000000  1.0\n  O  O9  1  0.13489500  0.20270500  0.00000000  1.0\n  O  O10  1  0.06781000  0.86510500  0.00000000  1.0\n  O  O11  1  0.79729500  0.93219000  0.00000000  1.0\n  O  O12  1  0.19867000  0.46408600  0.50000000  1.0\n  O  O13  1  0.26541600  0.80133000  0.50000000  1.0\n  O  O14  1  0.53591400  0.73458400  0.50000000  1.0\n  O  O15  1  0.56358400  0.03860900  0.00000000  1.0\n  O  O16  1  0.47502500  0.43641600  0.00000000  1.0\n  O  O17  1  0.96139100  0.52497500  0.00000000  1.0\n  O  O18  1  0.76951500  0.62753900  0.50000000  1.0\n  O  O19  1  0.85802500  0.23048500  0.50000000  1.0\n  O  O20  1  0.37246100  0.14197500  0.50000000  1.0\n", "composition": {"Al": 6.0, "Mg": 3.0, "O": 12.0}, "description": "", "elements": ["Al", "Mg", "O"], "formula": "MgAl2O4", "identifiers": {"materials_project_id": "mp-1222051"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 3.2953, "density": 3.7636577405784815, "energy_above_hull": 0.1418725830952292, "formation_energy_per_atom": -3.2281287940476195, "is_stable": false, "ordering": "NM", "theoretical": true, "total_magnetization": 8.11e-05, "volume": 188.30435558201236}, "record_id": "mp-1222051", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 8.762865509865195, "alpha": 90.0, "b": 8.762865509865195, "beta": 90.0, "c": 2.831636, "gamma": 119.99999629949154, "matrix": [[4.381433, -7.588864, 0.0], [4.381433, 7.588864, 0.0], [0.0, 0.0, 2.831636]], "pbc": [true, true, true], "volume": 188.30435558201236}, "properties": {}, "sites": [{"abc": [0.333333, 0.666667, 0.0], "label": "Mg", "properties": {"magmom": 0.0}, "species": [{"element": "Mg", "occu": 1.0}], "xyz": [4.381433, 2.529626392576, 0.0]}, {"abc": [0.0, 0.0, 0.5], "label": "Mg", "properties": {"magmom": 0.0}, "species": [{"element": "Mg", "occu": 1.0}], "xyz": [0.0, 0.0, 1.415818]}, {"abc": [0.666667, 0.333333, 0.0], "label": "Mg", "properties": {"magmom": 0.0}, "species": [{"element": "Mg", "occu": 1.0}], "xyz": [4.381433, -2.529626392576, 0.0]}, {"abc": [0.02019, 0.343584, 0.0], "label": "Al", "properties": {"magmom": 0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [1.593851408142, 2.454193084416, 0.0]}, {"abc": [0.323394, 0.97981, 0.0], "label": "Al", "properties": {"magmom": 0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [5.709901011332001, 4.981451751424, 0.0]}, {"abc": [0.656416, 0.676606, 0.0], "label": "Al", "properties": {"magmom": 0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [5.840546580526, 0.15321916416000025, 0.0]}, {"abc": [0.314487, 0.323293, 0.5], "label": "Al", "properties": {"magmom": 0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [2.7943903387400004, 0.06682753638399985, 1.415818]}, {"abc": [0.008806, 0.685513, 0.5], "label": "Al", "properties": {"magmom": 0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [3.0421121791270003, 5.135437390848, 1.415818]}, {"abc": [0.676707, 0.991194, 0.5], "label": "Al", "properties": {"magmom": 0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [7.307796482133001, 2.386599072768001, 1.415818]}, {"abc": [0.134895, 0.202705, 0.0], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.4791717808, 0.5146008678400003, 0.0]}, {"abc": [0.06781, 0.865105, 0.0], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [4.087504567195, 6.05056332288, 0.0]}, {"abc": [0.797295, 0.93219, 0.0], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [7.577622652005, 1.02369980928, 0.0]}, {"abc": [0.19867, 0.464086, 0.5], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.9038210093480004, 2.0142059274240003, 1.415818]}, {"abc": [0.265416, 0.80133, 0.5], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [4.6738761270180005, 4.066978461695999, 1.415818]}, {"abc": [0.535914, 0.734584, 0.5], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [5.566601863634, 1.5076796108799995, 1.415818]}, {"abc": [0.563584, 0.038609, 0.0], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.638468282569, -3.9839638783999995, 0.0]}, {"abc": [0.475025, 0.436416, 0.0], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [3.993417674953, -0.29299845017599946, 0.0]}, {"abc": [0.961391, 0.524975, 0.0], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [6.512413042478, -3.3119016714239997, 0.0]}, {"abc": [0.769515, 0.627539, 0.5], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [6.1210984983820005, -1.0774365552640006, 1.415818]}, {"abc": [0.858025, 0.230485, 0.5], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [4.769233634830001, -4.762315714560001, 1.415818]}, {"abc": [0.372461, 0.141975, 0.5], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.2539668667879997, -1.749126907904, 1.415818]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Hexagonal", "hall": "P -6", "number": 174, "point_group": "-6", "symbol": "P-6", "symprec": 0.1, "version": "2.7.0"}}}
{"cif": "# generated using pymatgen\ndata_MgAl2O4\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   2.82057934\n_cell_length_b   5.15983900\n_cell_length_c   5.79384667\n_cell_angle_alpha   116.44226528\n_cell_angle_beta   89.99917104\n_cell_angle_gamma   89.99996314\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   MgAl2O4\n_chemical_formula_sum   'Mg1 Al2 O4'\n_cell_volume   75.50062843\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  Mg  Mg0  1  0.49990300  0.86029300  0.22057400  1.0\n  Al  Al1  1  0.99998100  0.10818700  0.71637300  1.0\n  Al  Al2  1  0.50008700  0.62510800  0.75021500  1.0\n  O  O3  1  0.99997000  0.94544000  0.94894200  1.0\n  O  O4  1  0.50002100  0.24245800  0.54080200  1.0\n  O  O5  1  0.99996800  0.50350400  0.94894500  1.0\n  O  O6  1  0.50002000  0.79833500  0.54079900  1.0\n", "composition": {"Al": 2.0, "Mg": 1.0, "O": 4.0}, "description": "", "elements": ["Al", "Mg", "O"], "formula": "MgAl2O4", "identifiers": {"materials_project_id": "mp-1222073"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 2.7123, "density": 3.128950315632242, "energy_above_hull": 0.6281383135714211, "formation_energy_per_atom": -2.7418630635714285, "is_stable": false, "ordering": "NM", "theoretical": true, "total_magnetization": 5.32e-05, "volume": 75.50062843015344}, "record_id": "mp-1222073", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 2.8205793354298687, "alpha": 116.4422652817935, "b": 5.159839000073064, "beta": 89.99917104385425, "c": 5.793846669824979, "gamma": 89.99996314059315, "matrix": [[-1.410318, -2.442677, 1e-06], [2.3e-05, -1.5e-05, 5.159839], [-4.492717, 2.593843, -2.579948]], "pbc": [true, true, true], "volume": 75.50062843015344}, "properties": {}, "sites": [{"abc": [0.499903, 0.860293, 0.220574], "label": "Mg", "properties": {"magmom": 0.0}, "species": [{"element": "Mg", "occu": 1.0}], "xyz": [-1.6959789719729998, -0.648980138844, 3.8699044225779993]}, {"abc": [0.999981, 0.108187, 0.716373], "label": "Al", "properties": {"magmom": -0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [-4.628749871098, -0.5844731205030003, -1.28997658673]}, {"abc": [0.500087, 0.625108, 0.750215], "label": "Al", "properties": {"magmom": -0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [-4.075771004337, 0.724379536726, 1.289941448879]}, {"abc": [0.99997, 0.94544, 0.948942], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-5.6735818007539995, 0.018788662815999668, 2.430098169114]}, {"abc": [0.500021, 0.242458, 0.540802], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-3.1348533791779998, 0.18136204899899977, -0.14419629401299994]}, {"abc": [0.999968, 0.503504, 0.948945], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-5.6736026227970004, 0.018807958738999986, 0.14977182096399932]}, {"abc": [0.50002, 0.798335, 0.540799], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-3.1348257055379998, 0.18134837199199993, 2.724047269632999]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Orthorhombic", "hall": "A 2 -2", "number": 38, "point_group": "mm2", "symbol": "Amm2", "symprec": 0.1, "version": "2.7.0"}}}
{"cif": "# generated using pymatgen\ndata_MgAl6O10\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   5.70707525\n_cell_length_b   5.70707525\n_cell_length_c   23.36448779\n_cell_angle_alpha   82.67015310\n_cell_angle_beta   82.67015310\n_cell_angle_gamma   60.21702381\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   MgAl6O10\n_chemical_formula_sum   'Mg4 Al24 O40'\n_cell_volume   653.25773893\n_cell_formula_units_Z   4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n  1  'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n  Mg  Mg0  1  0.12626900  0.12626900  0.62490100  1.0\n  Mg  Mg1  1  0.72328700  0.72328700  0.83167400  1.0\n  Mg  Mg2  1  0.47525700  0.47525700  0.57447900  1.0\n  Mg  Mg3  1  0.07247700  0.07247700  0.78019400  1.0\n  Al  Al4  1  0.32287600  0.32287600  0.03026600  1.0\n  Al  Al5  1  0.80158500  0.80158500  0.09697000  1.0\n  Al  Al6  1  0.93085900  0.93085900  0.22444800  1.0\n  Al  Al7  1  0.80303600  0.29218000  0.09609700  1.0\n  Al  Al8  1  0.29218000  0.80303600  0.09609700  1.0\n  Al  Al9  1  0.58430400  0.58430400  0.20211600  1.0\n  Al  Al10  1  0.40261700  0.90210100  0.29605000  1.0\n  Al  Al11  1  0.53469100  0.53469100  0.41835900  1.0\n  Al  Al12  1  0.90210100  0.40261700  0.29605000  1.0\n  Al  Al13  1  0.00214300  0.00214300  0.49673900  1.0\n  Al  Al14  1  0.21707700  0.21707700  0.39100100  1.0\n  Al  Al15  1  0.26710000  0.26710000  0.17422600  1.0\n  Al  Al16  1  0.00055000  0.50545800  0.49716800  1.0\n  Al  Al17  1  0.50545800  0.00055000  0.49716800  1.0\n  Al  Al18  1  0.59908300  0.59908300  0.70211500  1.0\n  Al  Al19  1  0.87453500  0.87453500  0.36872300  1.0\n  Al  Al20  1  0.80076400  0.80076400  0.60031400  1.0\n  Al  Al21  1  0.10024500  0.59892300  0.70215700  1.0\n  Al  Al22  1  0.19412000  0.19412000  0.90732100  1.0\n  Al  Al23  1  0.19437600  0.70306000  0.90710100  1.0\n  Al  Al24  1  0.39830300  0.39830300  0.80492000  1.0\n  Al  Al25  1  0.59892300  0.10024500  0.70215700  1.0\n  Al  Al26  1  0.70306000  0.19437600  0.90710100  1.0\n  Al  Al27  1  0.67438800  0.67438800  0.97292800  1.0\n  O  O28  1  0.64555900  0.14495100  0.05933300  1.0\n  O  O29  1  0.14495100  0.64555900  0.05933300  1.0\n  O  O30  1  0.94888000  0.94888000  0.14539200  1.0\n  O  O31  1  0.14591300  0.14591300  0.05930300  1.0\n  O  O32  1  0.26501300  0.76381100  0.24731400  1.0\n  O  O33  1  0.45598900  0.45598900  0.14965300  1.0\n  O  O34  1  0.76381100  0.26501300  0.24731400  1.0\n  O  O35  1  0.56563800  0.56563800  0.34346500  1.0\n  O  O36  1  0.46280000  0.91755100  0.14844100  1.0\n  O  O37  1  0.64572200  0.64572200  0.05454100  1.0\n  O  O38  1  0.74333800  0.74333800  0.24928900  1.0\n  O  O39  1  0.91755100  0.46280000  0.14844100  1.0\n  O  O40  1  0.87074800  0.34261500  0.44949700  1.0\n  O  O41  1  0.06177100  0.06177100  0.34784600  1.0\n  O  O42  1  0.34261500  0.87074800  0.44949700  1.0\n  O  O43  1  0.23747000  0.23747000  0.25106200  1.0\n  O  O44  1  0.15686800  0.15686800  0.53726200  1.0\n  O  O45  1  0.03731700  0.53662600  0.34977500  1.0\n  O  O46  1  0.34638400  0.34638400  0.44751500  1.0\n  O  O47  1  0.53662600  0.03731700  0.34977500  1.0\n  O  O48  1  0.48649500  0.93179500  0.65141600  1.0\n  O  O49  1  0.67143500  0.67143500  0.54358900  1.0\n  O  O50  1  0.75202000  0.75202000  0.74372400  1.0\n  O  O51  1  0.93179500  0.48649500  0.65141600  1.0\n  O  O52  1  0.85287700  0.85287700  0.44966400  1.0\n  O  O53  1  0.67177100  0.11648400  0.54335700  1.0\n  O  O54  1  0.93203500  0.93203500  0.65125500  1.0\n  O  O55  1  0.11648400  0.67177100  0.54335700  1.0\n  O  O56  1  0.08917600  0.52720400  0.85634200  1.0\n  O  O57  1  0.26703700  0.26703700  0.74834700  1.0\n  O  O58  1  0.34848700  0.34848700  0.95235000  1.0\n  O  O59  1  0.52720400  0.08917600  0.85634200  1.0\n  O  O60  1  0.26722200  0.71697700  0.74821900  1.0\n  O  O61  1  0.44786500  0.44786500  0.65773400  1.0\n  O  O62  1  0.52733500  0.52733500  0.85617700  1.0\n  O  O63  1  0.71697700  0.26722200  0.74821900  1.0\n  O  O64  1  0.85040900  0.85040900  0.94730400  1.0\n  O  O65  1  0.85011500  0.34954800  0.94735500  1.0\n  O  O66  1  0.04561200  0.04561200  0.86361700  1.0\n  O  O67  1  0.34954800  0.85011500  0.94735500  1.0\n", "composition": {"Al": 24.0, "Mg": 4.0, "O": 40.0}, "description": "", "elements": ["Al", "Mg", "O"], "formula": "MgAl6O10", "identifiers": {"materials_project_id": "mp-530216"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 3.4029, "density": 3.519952689512603, "energy_above_hull": 0.030694596911764016, "formation_energy_per_atom": -3.372571268970588, "is_stable": false, "ordering": "NM", "theoretical": true, "total_magnetization": 0.0002786, "volume": 653.2577389291265}, "record_id": "mp-530216", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 5.707075249103519, "alpha": 82.6701531029186, "b": 5.707075249103519, "beta": 82.6701531029186, "c": 23.36448779072516, "gamma": 60.21702380841711, "matrix": [[2.862893, 4.937059, 0.0], [-2.862893, 4.937059, 0.0], [0.0, 3.445788, 23.108999]], "pbc": [true, true, true], "volume": 653.2577389291265}, "properties": {}, "sites": [{"abc": [0.126269, 0.126269, 0.624901], "label": "Mg", "properties": {"magmom": -0.0}, "species": [{"element": "Mg", "occu": 1.0}], "xyz": [0.0, 3.40007137273, 14.440836584099001]}, {"abc": [0.723287, 0.723287, 0.831674], "label": "Mg", "properties": {"magmom": -0.0}, "species": [{"element": "Mg", "occu": 1.0}], "xyz": [0.0, 10.007593474977998, 19.219153634326002]}, {"abc": [0.475257, 0.475257, 0.574479], "label": "Mg", "properties": {"magmom": 0.0}, "species": [{"element": "Mg", "occu": 1.0}], "xyz": [0.0, 6.6722765427779995, 13.275634636521]}, {"abc": [0.072477, 0.072477, 0.780194], "label": "Mg", "properties": {"magmom": -0.0}, "species": [{"element": "Mg", "occu": 1.0}], "xyz": [0.0, 3.404029573158, 18.029502365806003]}, {"abc": [0.322876, 0.322876, 0.030266], "label": "Al", "properties": {"magmom": -0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [0.0, 3.2924059429759995, 0.6994169637340001]}, {"abc": [0.801585, 0.801585, 0.09697], "label": "Al", "properties": {"magmom": -0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [0.0, 8.249082939389998, 2.24087963303]}, {"abc": [0.930859, 0.930859, 0.224448], "label": "Al", "properties": {"magmom": 0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [0.0, 9.964811832386, 5.1867686075520005]}, {"abc": [0.803036, 0.29218, 0.096097], "label": "Al", "properties": {"magmom": -0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [1.462526066408, 5.73827589918, 2.220705476903]}, {"abc": [0.29218, 0.803036, 0.096097], "label": "Al", "properties": {"magmom": -0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [-1.462526066408, 5.73827589918, 2.220705476903]}, {"abc": [0.584304, 0.584304, 0.202116], "label": "Al", "properties": {"magmom": -0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [0.0, 6.4659355312799995, 4.670698441884]}, {"abc": [0.402617, 0.902101, 0.29605], "label": "Al", "properties": {"magmom": 0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [-1.4299692472120002, 7.4615952817619995, 6.8414191539499996]}, {"abc": [0.534691, 0.534691, 0.418359], "label": "Al", "properties": {"magmom": 0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [0.0, 6.72117844943, 9.667857712641]}, {"abc": [0.902101, 0.402617, 0.29605], "label": "Al", "properties": {"magmom": 0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [1.4299692472120002, 7.4615952817619995, 6.8414191539499996]}, {"abc": [0.002143, 0.002143, 0.496739], "label": "Al", "properties": {"magmom": 0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [0.0, 1.7328175202059999, 11.479141054261]}, {"abc": [0.217077, 0.217077, 0.391001], "label": "Al", "properties": {"magmom": 0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [0.0, 3.4907504668739993, 9.035641717999]}, {"abc": [0.2671, 0.2671, 0.174226], "label": "Al", "properties": {"magmom": 0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [0.0, 3.2377227778879996, 4.026188459774]}, {"abc": [0.00055, 0.505458, 0.497168], "label": "Al", "properties": {"magmom": 0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [-1.4454975788439999, 4.211326878855999, 11.489054814832]}, {"abc": [0.505458, 0.00055, 0.497168], "label": "Al", "properties": {"magmom": 0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [1.4454975788439999, 4.211326878855999, 11.489054814832]}, {"abc": [0.599083, 0.599083, 0.702115], "label": "Al", "properties": {"magmom": -0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [0.0, 8.334755675414, 16.225174832885003]}, {"abc": [0.874535, 0.874535, 0.368723], "label": "Al", "properties": {"magmom": 0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [0.0, 9.905803073853999, 8.520819438277]}, {"abc": [0.800764, 0.800764, 0.600314], "label": "Al", "properties": {"magmom": -0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [0.0, 9.975393003584, 13.872655625686]}, {"abc": [0.100245, 0.598923, 0.702157], "label": "Al", "properties": {"magmom": -0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [-1.4276617554539999, 5.871317831628, 16.226145410843003]}, {"abc": [0.19412, 0.19412, 0.907321], "label": "Al", "properties": {"magmom": -0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [0.0, 5.043199600108, 20.967280081679]}, {"abc": [0.194376, 0.70306, 0.907101], "label": "Al", "properties": {"magmom": -0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [-1.4563078628119999, 7.5563722213119995, 20.962196101899004]}, {"abc": [0.398303, 0.398303, 0.80492], "label": "Al", "properties": {"magmom": -0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [0.0, 6.706474498714, 18.60089547508]}, {"abc": [0.598923, 0.100245, 0.702157], "label": "Al", "properties": {"magmom": -0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [1.4276617554539999, 5.871317831628, 16.226145410843003]}, {"abc": [0.70306, 0.194376, 0.907101], "label": "Al", "properties": {"magmom": -0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [1.4563078628119999, 7.5563722213119995, 20.962196101899004]}, {"abc": [0.674388, 0.674388, 0.972928], "label": "Al", "properties": {"magmom": -0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [0.0, 10.011490317047999, 22.483392179072002]}, {"abc": [0.645559, 0.144951, 0.059333], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.433187138944, 4.107243449494, 1.371126237667]}, {"abc": [0.144951, 0.645559, 0.059333], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-1.433187138944, 4.107243449494, 1.371126237667]}, {"abc": [0.94888, 0.94888, 0.145392], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 9.870343096735999, 3.359863582608]}, {"abc": [0.145913, 0.145913, 0.059303], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 1.6451077454979999, 1.3704329676970002]}, {"abc": [0.265013, 0.763811, 0.247314], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-1.4280053026140003, 5.931556402048, 5.7151789786860006]}, {"abc": [0.455989, 0.455989, 0.149653], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 5.018161704265999, 3.4583310273470005]}, {"abc": [0.763811, 0.265013, 0.247314], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.4280053026140003, 5.931556402048, 5.7151789786860006]}, {"abc": [0.565638, 0.565638, 0.343465], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 6.768683932704, 7.937132341535]}, {"abc": [0.4628, 0.917551, 0.148441], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-1.3019034546430002, 7.326370544216999, 3.430322920559]}, {"abc": [0.645722, 0.645722, 0.054541], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 6.563871946503999, 1.260387914459]}, {"abc": [0.743338, 0.743338, 0.249289], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 8.198804170616, 5.760819251711]}, {"abc": [0.917551, 0.4628, 0.148441], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.3019034546430002, 7.326370544216999, 3.430322920559]}, {"abc": [0.870748, 0.342615, 0.449497], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.5119882687689998, 7.539316088052999, 10.387425723503]}, {"abc": [0.061771, 0.061771, 0.347846], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 1.808537715626, 8.038372866154]}, {"abc": [0.342615, 0.870748, 0.449497], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-1.5119882687689998, 7.539316088052999, 10.387425723503]}, {"abc": [0.23747, 0.23747, 0.251062], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 3.209913228316, 5.801791506938001]}, {"abc": [0.156868, 0.156868, 0.537262], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 3.40022409488, 12.415587020738]}, {"abc": [0.037317, 0.536626, 0.349775], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-1.429468240937, 4.038840951337, 8.082950125225]}, {"abc": [0.346384, 0.346384, 0.447515], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 4.962278306131999, 10.341623687485]}, {"abc": [0.536626, 0.037317, 0.349775], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.429468240937, 4.038840951337, 8.082950125225]}, {"abc": [0.486495, 0.931795, 0.651416], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-1.2748462529000002, 9.246822844918, 15.053571692584]}, {"abc": [0.671435, 0.671435, 0.543589], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 8.502920872462, 12.561797657411]}, {"abc": [0.75202, 0.75202, 0.743724], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 9.988249452872, 17.186717172276]}, {"abc": [0.931795, 0.486495, 0.651416], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.2748462529000002, 9.246822844918, 15.053571692584]}, {"abc": [0.852877, 0.852877, 0.449664], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 9.970854952718, 10.391284926336]}, {"abc": [0.671771, 0.116484, 0.543357], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.589727265291, 5.763954472361, 12.556436369643]}, {"abc": [0.932035, 0.932035, 0.651255], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 11.44711023407, 15.049851143745002]}, {"abc": [0.116484, 0.671771, 0.543357], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-1.589727265291, 5.763954472361, 12.556436369643]}, {"abc": [0.089176, 0.527204, 0.856342], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-1.2540272950040001, 5.993877413916, 19.789206421658]}, {"abc": [0.267037, 0.267037, 0.748347], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 5.215399960801999, 17.293550074653]}, {"abc": [0.348487, 0.348487, 0.95235], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 6.722597961266, 22.007855197650002]}, {"abc": [0.527204, 0.089176, 0.856342], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.2540272950040001, 5.993877413916, 19.789206421658]}, {"abc": [0.267222, 0.716977, 0.748219], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-1.287600441215, 7.437252582312999, 17.290592122781]}, {"abc": [0.447865, 0.447865, 0.657734], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 6.688683782462, 15.199574348266001]}, {"abc": [0.527335, 0.527335, 0.856177], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 8.157172448006, 19.785393436823]}, {"abc": [0.716977, 0.267222, 0.748219], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.287600441215, 7.437252582312999, 17.290592122781]}, {"abc": [0.850409, 0.850409, 0.947304], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 11.661247569813998, 21.891247188696003]}, {"abc": [0.850115, 0.349548, 0.947355], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.433069760331, 9.187191501856999, 21.892425747645]}, {"abc": [0.045612, 0.045612, 0.863617], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 3.426219365412, 19.957324389383]}, {"abc": [0.349548, 0.850115, 0.947355], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-1.433069760331, 9.187191501856999, 21.892425747645]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Monoclinic", "hall": "C -2y", "number": 8, "point_group": "m", "symbol": "Cm", "symprec": 0.1, "version": "2.7.0"}}}
{"cif": "# generated using pymatgen\ndata_MgAl6O10\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   5.67998731\n_cell_length_b   5.67998731\n_cell_length_c   23.54961782\n_cell_angle_alpha   82.86712546\n_cell_angle_beta   82.86712546\n_cell_angle_gamma   60.58947356\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   MgAl6O10\n_chemical_formula_sum   'Mg4 Al24 O40'\n_cell_volume   654.96856084\n_cell_formula_units_Z   4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n  1  'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n  Mg  Mg0  1  0.93238500  0.93238500  0.21955800  1.0\n  Mg  Mg1  1  0.13326400  0.13326400  0.61752000  1.0\n  Mg  Mg2  1  0.72623700  0.72623700  0.82522200  1.0\n  Mg  Mg3  1  0.07432600  0.07432600  0.77342800  1.0\n  Al  Al4  1  0.32901000  0.32901000  0.02679500  1.0\n  Al  Al5  1  0.80038300  0.29876200  0.10126400  1.0\n  Al  Al6  1  0.29876200  0.80038300  0.10126400  1.0\n  Al  Al7  1  0.40214600  0.40214600  0.30000400  1.0\n  Al  Al8  1  0.40294000  0.89562600  0.29988900  1.0\n  Al  Al9  1  0.60989900  0.60989900  0.19890400  1.0\n  Al  Al10  1  0.53000100  0.53000100  0.42584100  1.0\n  Al  Al11  1  0.89562600  0.40294000  0.29988900  1.0\n  Al  Al12  1  0.00133400  0.50000900  0.49961200  1.0\n  Al  Al13  1  0.18694300  0.18694300  0.40548300  1.0\n  Al  Al14  1  0.26843600  0.26843600  0.17483200  1.0\n  Al  Al15  1  0.50000900  0.00133400  0.49961200  1.0\n  Al  Al16  1  0.60348300  0.60348300  0.69825100  1.0\n  Al  Al17  1  0.86751400  0.86751400  0.37810400  1.0\n  Al  Al18  1  0.81100500  0.81100500  0.59747200  1.0\n  Al  Al19  1  0.19941400  0.19941400  0.90127600  1.0\n  Al  Al20  1  0.09828500  0.60306000  0.69842800  1.0\n  Al  Al21  1  0.46967000  0.46967000  0.57311600  1.0\n  Al  Al22  1  0.20105800  0.69648400  0.90093300  1.0\n  Al  Al23  1  0.40033800  0.40033800  0.79889900  1.0\n  Al  Al24  1  0.60306000  0.09828500  0.69842800  1.0\n  Al  Al25  1  0.69648400  0.20105800  0.90093300  1.0\n  Al  Al26  1  0.98598700  0.98598700  0.00681900  1.0\n  Al  Al27  1  0.66650700  0.66650700  0.98053300  1.0\n  O  O28  1  0.66374100  0.16928900  0.04596300  1.0\n  O  O29  1  0.96465900  0.96465900  0.13794500  1.0\n  O  O30  1  0.16928900  0.66374100  0.04596300  1.0\n  O  O31  1  0.14452900  0.14452900  0.04785100  1.0\n  O  O32  1  0.28576300  0.72926900  0.25503400  1.0\n  O  O33  1  0.45582100  0.45582100  0.15043000  1.0\n  O  O34  1  0.72926900  0.28576300  0.25503400  1.0\n  O  O35  1  0.43444300  0.93132200  0.15460300  1.0\n  O  O36  1  0.55153600  0.55153600  0.34641400  1.0\n  O  O37  1  0.63764000  0.63764000  0.05552300  1.0\n  O  O38  1  0.73472900  0.73472900  0.25437900  1.0\n  O  O39  1  0.93132200  0.43444300  0.15460300  1.0\n  O  O40  1  0.86492800  0.36966300  0.44476300  1.0\n  O  O41  1  0.05762800  0.05762800  0.34831400  1.0\n  O  O42  1  0.06215100  0.52959700  0.34643500  1.0\n  O  O43  1  0.24757900  0.24757900  0.25585200  1.0\n  O  O44  1  0.16579000  0.16579000  0.53621600  1.0\n  O  O45  1  0.36966300  0.86492800  0.44476300  1.0\n  O  O46  1  0.34551400  0.34551400  0.44653100  1.0\n  O  O47  1  0.52959700  0.06215100  0.34643500  1.0\n  O  O48  1  0.65727100  0.65727100  0.54870000  1.0\n  O  O49  1  0.48373500  0.93167100  0.65374400  1.0\n  O  O50  1  0.83877600  0.83877600  0.45320300  1.0\n  O  O51  1  0.75452200  0.75452200  0.74292600  1.0\n  O  O52  1  0.63568800  0.13188400  0.55306300  1.0\n  O  O53  1  0.93167100  0.48373500  0.65374400  1.0\n  O  O54  1  0.93687900  0.93687900  0.65314200  1.0\n  O  O55  1  0.13188500  0.63568800  0.55306300  1.0\n  O  O56  1  0.08572600  0.52882400  0.85464500  1.0\n  O  O57  1  0.26986800  0.26986800  0.74726300  1.0\n  O  O58  1  0.34988400  0.34988400  0.94695000  1.0\n  O  O59  1  0.52882400  0.08572600  0.85464500  1.0\n  O  O60  1  0.45030900  0.45030900  0.65331400  1.0\n  O  O61  1  0.27138900  0.71246400  0.74736400  1.0\n  O  O62  1  0.53016900  0.53016900  0.85451800  1.0\n  O  O63  1  0.71246400  0.27138900  0.74736400  1.0\n  O  O64  1  0.85509800  0.85509800  0.95021200  1.0\n  O  O65  1  0.85923800  0.33266900  0.94801900  1.0\n  O  O66  1  0.04424300  0.04424300  0.86071900  1.0\n  O  O67  1  0.33266900  0.85923800  0.94801900  1.0\n", "composition": {"Al": 24.0, "Mg": 4.0, "O": 40.0}, "description": "", "elements": ["Al", "Mg", "O"], "formula": "MgAl6O10", "identifiers": {"materials_project_id": "mp-530233"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 2.6914999999999996, "density": 3.5107583364829558, "energy_above_hull": 0.05061627382352807, "formation_energy_per_atom": -3.3526495920588237, "is_stable": false, "ordering": "NM", "theoretical": true, "total_magnetization": 0.0003624, "volume": 654.968560835792}, "record_id": "mp-530233", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 5.679987314644374, "alpha": 82.86712546195507, "b": 5.679987314644374, "beta": 82.86712546195507, "c": 23.549617821769424, "gamma": 60.5894735570931, "matrix": [[2.86526, 4.904339, 0.0], [-2.86526, 4.904339, 0.0], [0.0, 3.38665, 23.30483]], "pbc": [true, true, true], "volume": 654.968560835792}, "properties": {}, "sites": [{"abc": [0.932385, 0.932385, 0.219558], "label": "Mg", "properties": {"magmom": -0.0}, "species": [{"element": "Mg", "occu": 1.0}], "xyz": [0.0, 9.889030337730002, 5.11676186514]}, {"abc": [0.133264, 0.133264, 0.61752], "label": "Mg", "properties": {"magmom": -0.0}, "species": [{"element": "Mg", "occu": 1.0}], "xyz": [0.0, 3.398467772992, 14.3911986216]}, {"abc": [0.726237, 0.726237, 0.825222], "label": "Mg", "properties": {"magmom": 0.0}, "species": [{"element": "Mg", "occu": 1.0}], "xyz": [0.0, 9.918162970986002, 19.23165842226]}, {"abc": [0.074326, 0.074326, 0.773428], "label": "Mg", "properties": {"magmom": -0.0}, "species": [{"element": "Mg", "occu": 1.0}], "xyz": [0.0, 3.348369737228, 18.02460805724]}, {"abc": [0.32901, 0.32901, 0.026795], "label": "Al", "properties": {"magmom": 0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [0.0, 3.31789843553, 0.62445291985]}, {"abc": [0.800383, 0.298762, 0.101264], "label": "Al", "properties": {"magmom": 0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [1.4372745864599998, 5.733525415755, 2.35994030512]}, {"abc": [0.298762, 0.800383, 0.101264], "label": "Al", "properties": {"magmom": 0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [-1.4372745864599998, 5.733525415755, 2.35994030512]}, {"abc": [0.402146, 0.402146, 0.300004], "label": "Al", "properties": {"magmom": -0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [0.0, 4.960529169588, 6.991542219319999]}, {"abc": [0.40294, 0.895626, 0.299889], "label": "Al", "properties": {"magmom": -0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [-1.4116734883600002, 7.384226959724001, 6.98886216387]}, {"abc": [0.609899, 0.609899, 0.198904], "label": "Al", "properties": {"magmom": -0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [0.0, 6.655921135122, 4.63542390632]}, {"abc": [0.530001, 0.530001, 0.425841], "label": "Al", "properties": {"magmom": -0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [0.0, 6.640783571328001, 9.92415211203]}, {"abc": [0.895626, 0.40294, 0.299889], "label": "Al", "properties": {"magmom": -0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [1.4116734883600002, 7.384226959724001, 6.98886216387]}, {"abc": [0.001334, 0.500009, 0.499612], "label": "Al", "properties": {"magmom": -0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [-1.4288335305000002, 4.150767007077, 11.643372725959999]}, {"abc": [0.186943, 0.186943, 0.405483], "label": "Al", "properties": {"magmom": -0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [0.0, 3.206892693304, 9.449712382889999]}, {"abc": [0.268436, 0.268436, 0.174832], "label": "Al", "properties": {"magmom": 0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [0.0, 3.225097080408, 4.074430038559999]}, {"abc": [0.500009, 0.001334, 0.499612], "label": "Al", "properties": {"magmom": -0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [1.4288335305000002, 4.150767007077, 11.643372725959999]}, {"abc": [0.603483, 0.603483, 0.698251], "label": "Al", "properties": {"magmom": -0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [0.0, 8.284102174624, 16.272620852329997]}, {"abc": [0.867514, 0.867514, 0.378104], "label": "Al", "properties": {"magmom": -0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [0.0, 9.789671398092, 8.81164944232]}, {"abc": [0.811005, 0.811005, 0.597472], "label": "Al", "properties": {"magmom": 0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [0.0, 9.97831545019, 13.92398338976]}, {"abc": [0.199414, 0.199414, 0.901276], "label": "Al", "properties": {"magmom": -0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [0.0, 5.008294080092, 21.00408396308]}, {"abc": [0.098285, 0.60306, 0.698428], "label": "Al", "properties": {"magmom": -0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [-1.4463116165, 5.804964822155, 16.27674580724]}, {"abc": [0.46967, 0.46967, 0.573116], "label": "Al", "properties": {"magmom": 0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [0.0, 6.54778509766, 13.356370950279999]}, {"abc": [0.201058, 0.696484, 0.900933], "label": "Al", "properties": {"magmom": -0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [-1.41952430076, 7.452994979188, 20.99609040639]}, {"abc": [0.400338, 0.400338, 0.798899], "label": "Al", "properties": {"magmom": -0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [0.0, 6.632377831514001, 18.61820538217]}, {"abc": [0.60306, 0.098285, 0.698428], "label": "Al", "properties": {"magmom": -0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [1.4463116165, 5.804964822155, 16.27674580724]}, {"abc": [0.696484, 0.201058, 0.900933], "label": "Al", "properties": {"magmom": -0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [1.41952430076, 7.452994979188, 20.99609040639]}, {"abc": [0.985987, 0.985987, 0.006819], "label": "Al", "properties": {"magmom": 0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [0.0, 9.694322561536, 0.15891563577]}, {"abc": [0.666507, 0.666507, 0.980533], "label": "Al", "properties": {"magmom": 0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [0.0, 9.858274632196, 22.851154874389998]}, {"abc": [0.663741, 0.169289, 0.045963], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.41673353752, 4.241122111119999, 1.07115990129]}, {"abc": [0.964659, 0.964659, 0.137945], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 9.929200945052001, 3.21478477435]}, {"abc": [0.169289, 0.663741, 0.045963], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-1.41673353752, 4.241122111119999, 1.07115990129]}, {"abc": [0.144529, 0.144529, 0.047851], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 1.579693011812, 1.11515942033]}, {"abc": [0.285763, 0.729269, 0.255034], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-1.2707600015599998, 5.841771919947999, 5.943524014219999]}, {"abc": [0.455821, 0.455821, 0.15043], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 4.980455174138, 3.5057455769]}, {"abc": [0.729269, 0.285763, 0.255034], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.2707600015599998, 5.841771919947999, 5.943524014219999]}, {"abc": [0.434443, 0.931322, 0.154603], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-1.4236875235400002, 7.221760804285001, 3.6029966324899996]}, {"abc": [0.551536, 0.551536, 0.346414], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 6.583022002508001, 8.07311937962]}, {"abc": [0.63764, 0.63764, 0.055523], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 6.44244240787, 1.29395407609]}, {"abc": [0.734729, 0.734729, 0.254379], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 8.068212818612, 5.92825935057]}, {"abc": [0.931322, 0.434443, 0.154603], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.4236875235400002, 7.221760804285001, 3.6029966324899996]}, {"abc": [0.864928, 0.369663, 0.444763], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.4190629939, 7.561109404299001, 10.36512610529]}, {"abc": [0.057628, 0.057628, 0.348314], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 1.744872103884, 8.11739855662]}, {"abc": [0.062151, 0.529597, 0.346435], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-1.33935432596, 4.075386887322, 8.07360878105]}, {"abc": [0.247579, 0.247579, 0.255852], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 3.294903866362, 5.96258736516]}, {"abc": [0.16579, 0.16579, 0.536216], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 3.44215664202, 12.49642272328]}, {"abc": [0.369663, 0.864928, 0.444763], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-1.4190629939, 7.561109404299001, 10.36512610529]}, {"abc": [0.345514, 0.345514, 0.446531], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 4.901279781642, 10.40632904473]}, {"abc": [0.529597, 0.062151, 0.346435], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.33935432596, 4.075386887322, 8.07360878105]}, {"abc": [0.657271, 0.657271, 0.5487], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 8.305214452738001, 12.787360220999998]}, {"abc": [0.483735, 0.931671, 0.653744], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-1.2834531033600003, 9.155632964234, 15.23539278352]}, {"abc": [0.838776, 0.838776, 0.453203], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 9.762123638078, 10.56181887049]}, {"abc": [0.754522, 0.754522, 0.742926], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 9.916893679816, 17.313764132579998]}, {"abc": [0.635688, 0.131884, 0.553063], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.4435294490400001, 5.637464103858, 12.88903919429]}, {"abc": [0.931671, 0.483735, 0.653744], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.2834531033600003, 9.155632964234, 15.23539278352]}, {"abc": [0.936879, 0.936879, 0.653142], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 11.401507790262, 15.22136327586]}, {"abc": [0.131885, 0.635688, 0.553063], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-1.4435265837800002, 5.637469008197, 12.88903919429]}, {"abc": [0.085726, 0.528824, 0.854645], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-1.2695909754799999, 5.9083450217, 19.917356435349998]}, {"abc": [0.269868, 0.269868, 0.747263], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 5.177766553454, 17.41483718029]}, {"abc": [0.349884, 0.349884, 0.94695], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 6.638887710852, 22.0685087685]}, {"abc": [0.528824, 0.085726, 0.854645], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.2695909754799999, 5.9083450217, 19.917356435349998]}, {"abc": [0.450309, 0.450309, 0.653314], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 6.6294818396020005, 15.225371706619999]}, {"abc": [0.271389, 0.712464, 0.747364], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-1.2637945545, 7.356208928767001, 17.41719096812]}, {"abc": [0.530169, 0.530169, 0.854518], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 8.094210391282001, 19.914396721939998]}, {"abc": [0.712464, 0.271389, 0.747364], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.2637945545, 7.356208928767001, 17.41719096812]}, {"abc": [0.855098, 0.855098, 0.950212], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 11.605416410244, 22.144529123959998]}, {"abc": [0.859238, 0.332669, 0.948019], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.50875709294, 9.056124530822999, 22.09342163177]}, {"abc": [0.044243, 0.044243, 0.860719], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 3.3489193421039998, 20.05890997277]}, {"abc": [0.332669, 0.859238, 0.948019], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-1.50875709294, 9.056124530822999, 22.09342163177]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Monoclinic", "hall": "C -2y", "number": 8, "point_group": "m", "symbol": "Cm", "symprec": 0.1, "version": "2.7.0"}}}
{"cif": "# generated using pymatgen\ndata_MgAl6O10\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   5.69545108\n_cell_length_b   5.69545108\n_cell_length_c   23.53420219\n_cell_angle_alpha   83.06080576\n_cell_angle_beta   83.06080576\n_cell_angle_gamma   60.35289973\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   MgAl6O10\n_chemical_formula_sum   'Mg4 Al24 O40'\n_cell_volume   656.95646143\n_cell_formula_units_Z   4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n  1  'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n  Mg  Mg0  1  0.74265000  0.74265000  0.75768700  1.0\n  Mg  Mg1  1  0.14932800  0.14932800  0.54955100  1.0\n  Mg  Mg2  1  0.79921100  0.79921100  0.60296900  1.0\n  Mg  Mg3  1  0.20053000  0.20053000  0.40051100  1.0\n  Al  Al4  1  0.00734900  0.00734900  0.99453100  1.0\n  Al  Al5  1  0.34524400  0.34524400  0.95092500  1.0\n  Al  Al6  1  0.68805500  0.68805500  0.96945900  1.0\n  Al  Al7  1  0.37444400  0.87488000  0.87493800  1.0\n  Al  Al8  1  0.27180900  0.27180900  0.67657600  1.0\n  Al  Al9  1  0.87488000  0.37444400  0.87493800  1.0\n  Al  Al10  1  0.40591800  0.40591800  0.80165100  1.0\n  Al  Al11  1  0.06511800  0.06511800  0.77697300  1.0\n  Al  Al12  1  0.77637200  0.27227500  0.67637000  1.0\n  Al  Al13  1  0.67650400  0.67650400  0.47437100  1.0\n  Al  Al14  1  0.27227500  0.77637200  0.67637000  1.0\n  Al  Al15  1  0.47436500  0.47436500  0.57567900  1.0\n  Al  Al16  1  0.55167600  0.55167600  0.34435100  1.0\n  Al  Al17  1  0.17218600  0.67656700  0.47435600  1.0\n  Al  Al18  1  0.67656700  0.17218600  0.47435600  1.0\n  Al  Al19  1  0.08267800  0.08267800  0.27111600  1.0\n  Al  Al20  1  0.87492500  0.87492500  0.37514200  1.0\n  Al  Al21  1  0.56430400  0.08311900  0.27104200  1.0\n  Al  Al22  1  0.94891800  0.94891800  0.15185600  1.0\n  Al  Al23  1  0.08311900  0.56430400  0.27104200  1.0\n  Al  Al24  1  0.47950000  0.47950000  0.07564000  1.0\n  Al  Al25  1  0.96877200  0.47756900  0.07599200  1.0\n  Al  Al26  1  0.27376800  0.27376800  0.17985700  1.0\n  Al  Al27  1  0.47756900  0.96877200  0.07599200  1.0\n  O  O28  1  0.50377000  0.01189100  0.93099700  1.0\n  O  O29  1  0.01189100  0.50377000  0.93099700  1.0\n  O  O30  1  0.70960500  0.70960500  0.83933500  1.0\n  O  O31  1  0.52880000  0.52880000  0.92901200  1.0\n  O  O32  1  0.21899600  0.21899600  0.82587100  1.0\n  O  O33  1  0.94340700  0.39188700  0.72109900  1.0\n  O  O34  1  0.03705100  0.03705100  0.91966500  1.0\n  O  O35  1  0.74427100  0.24066300  0.82142200  1.0\n  O  O36  1  0.12037500  0.12037500  0.63194600  1.0\n  O  O37  1  0.39188700  0.94340700  0.72109900  1.0\n  O  O38  1  0.24066300  0.74427100  0.82142200  1.0\n  O  O39  1  0.93855100  0.93855100  0.72167900  1.0\n  O  O40  1  0.34607000  0.78879600  0.51960500  1.0\n  O  O41  1  0.60405900  0.60405900  0.62790300  1.0\n  O  O42  1  0.42469800  0.42469800  0.72169300  1.0\n  O  O43  1  0.16326100  0.60292000  0.62765900  1.0\n  O  O44  1  0.78879600  0.34607000  0.51960500  1.0\n  O  O45  1  0.52479800  0.52479800  0.42412400  1.0\n  O  O46  1  0.60292000  0.16326100  0.62765900  1.0\n  O  O47  1  0.34506200  0.34506200  0.51941300  1.0\n  O  O48  1  0.00607100  0.00607100  0.42739000  1.0\n  O  O49  1  0.73818200  0.20087400  0.32336700  1.0\n  O  O50  1  0.82761900  0.82761900  0.51777000  1.0\n  O  O51  1  0.56134600  0.00502000  0.42728300  1.0\n  O  O52  1  0.20087400  0.73818200  0.32336700  1.0\n  O  O53  1  0.92324900  0.92324900  0.23005200  1.0\n  O  O54  1  0.00502000  0.56134600  0.42728300  1.0\n  O  O55  1  0.73784300  0.73784300  0.32328200  1.0\n  O  O56  1  0.13518400  0.60686800  0.12364300  1.0\n  O  O57  1  0.40805900  0.40805900  0.22814900  1.0\n  O  O58  1  0.22755400  0.22755400  0.31878600  1.0\n  O  O59  1  0.60686800  0.13518400  0.12364300  1.0\n  O  O60  1  0.95801400  0.40680700  0.22811600  1.0\n  O  O61  1  0.32283600  0.32283600  0.03329400  1.0\n  O  O62  1  0.13489200  0.13489200  0.12378300  1.0\n  O  O63  1  0.40680700  0.95801400  0.22811600  1.0\n  O  O64  1  0.82093300  0.82093300  0.02492800  1.0\n  O  O65  1  0.63165000  0.63165000  0.11156000  1.0\n  O  O66  1  0.33731300  0.81680600  0.02737800  1.0\n  O  O67  1  0.81680600  0.33731300  0.02737800  1.0\n", "composition": {"Al": 24.0, "Mg": 4.0, "O": 40.0}, "description": "", "elements": ["Al", "Mg", "O"], "formula": "MgAl6O10", "identifiers": {"materials_project_id": "mp-531782"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 2.7812, "density": 3.5001350471203554, "energy_above_hull": 0.055158476176469406, "formation_energy_per_atom": -3.348107389705883, "is_stable": false, "ordering": "NM", "theoretical": true, "total_magnetization": 0.0003271, "volume": 656.9564614314816}, "record_id": "mp-531782", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 5.695451078549266, "alpha": 83.06080576280041, "b": 5.695451078549266, "beta": 83.06080576280041, "c": 23.534202191918084, "gamma": 60.352899728981, "matrix": [[2.862902, 4.923612, 0.0], [-2.862902, 4.923612, 0.0], [0.0, 3.289031, 23.303239]], "pbc": [true, true, true], "volume": 656.9564614314816}, "properties": {}, "sites": [{"abc": [0.74265, 0.74265, 0.757687], "label": "Mg", "properties": {"magmom": -0.0}, "species": [{"element": "Mg", "occu": 1.0}], "xyz": [0.0, 9.805096934897001, 17.656561248193]}, {"abc": [0.149328, 0.149328, 0.549551], "label": "Mg", "properties": {"magmom": -0.0}, "species": [{"element": "Mg", "occu": 1.0}], "xyz": [0.0, 3.2779565405530002, 12.806318295689001]}, {"abc": [0.799211, 0.799211, 0.602969], "label": "Mg", "properties": {"magmom": -0.0}, "species": [{"element": "Mg", "occu": 1.0}], "xyz": [0.0, 9.853193473303001, 14.051130716591]}, {"abc": [0.20053, 0.20053, 0.400511], "label": "Mg", "properties": {"magmom": 0.0}, "species": [{"element": "Mg", "occu": 1.0}], "xyz": [0.0, 3.291956923561, 9.333203555129002]}, {"abc": [0.007349, 0.007349, 0.994531], "label": "Al", "properties": {"magmom": 0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [0.0, 3.3434105386370003, 23.175793585909002]}, {"abc": [0.345244, 0.345244, 0.950925], "label": "Al", "properties": {"magmom": -0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [0.0, 6.527316806331001, 22.159632546075002]}, {"abc": [0.688055, 0.688055, 0.969459], "label": "Al", "properties": {"magmom": -0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [0.0, 9.964012413549, 22.591534777701]}, {"abc": [0.374444, 0.87488, 0.874938], "label": "Al", "properties": {"magmom": -0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [-1.432699225272, 9.028884843366, 20.388889324182]}, {"abc": [0.271809, 0.271809, 0.676576], "label": "Al", "properties": {"magmom": -0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [0.0, 4.9018435460720005, 15.766412229664]}, {"abc": [0.87488, 0.374444, 0.874938], "label": "Al", "properties": {"magmom": -0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [1.432699225272, 9.028884843366, 20.388889324182]}, {"abc": [0.405918, 0.405918, 0.801651], "label": "Al", "properties": {"magmom": -0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [0.0, 6.633820461813, 18.681064847589003]}, {"abc": [0.065118, 0.065118, 0.776973], "label": "Al", "properties": {"magmom": -0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [0.0, 3.1967198155950003, 18.105987515547003]}, {"abc": [0.776372, 0.272275, 0.67637], "label": "Al", "properties": {"magmom": -0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [1.443180309494, 7.387732850434, 15.761611762430002]}, {"abc": [0.676504, 0.676504, 0.474371], "label": "Al", "properties": {"magmom": -0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [0.0, 8.221907349397, 11.054380787669]}, {"abc": [0.272275, 0.776372, 0.67637], "label": "Al", "properties": {"magmom": -0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [-1.443180309494, 7.387732850434, 15.761611762430002]}, {"abc": [0.474365, 0.474365, 0.575679], "label": "Al", "properties": {"magmom": -0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [0.0, 6.564604489809, 13.415185324281001]}, {"abc": [0.551676, 0.551676, 0.344351], "label": "Al", "properties": {"magmom": 0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [0.0, 6.565058261305, 8.024493652889001]}, {"abc": [0.172186, 0.676567, 0.474356], "label": "Al", "properties": {"magmom": -0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [-1.443993373662, 5.739102044872, 11.054031239084]}, {"abc": [0.676567, 0.172186, 0.474356], "label": "Al", "properties": {"magmom": -0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [1.443993373662, 5.739102044872, 11.054031239084]}, {"abc": [0.082678, 0.082678, 0.271116], "label": "Al", "properties": {"magmom": 0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [0.0, 1.705857714468, 6.317880944724001]}, {"abc": [0.874925, 0.874925, 0.375142], "label": "Al", "properties": {"magmom": 0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [0.0, 9.849436125602, 8.742023684938]}, {"abc": [0.564304, 0.083119, 0.271042], "label": "Al", "properties": {"magmom": 0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [1.37758549887, 4.079125192178, 6.316156505038]}, {"abc": [0.948918, 0.948918, 0.151856], "label": "Al", "properties": {"magmom": 0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [0.0, 9.843667195168, 3.538736661584]}, {"abc": [0.083119, 0.564304, 0.271042], "label": "Al", "properties": {"magmom": 0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [-1.37758549887, 4.079125192178, 6.316156505038]}, {"abc": [0.4795, 0.4795, 0.07564], "label": "Al", "properties": {"magmom": 0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [0.0, 4.97052621284, 1.76265699796]}, {"abc": [0.968772, 0.477569, 0.075992], "label": "Al", "properties": {"magmom": 0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [1.4062660511060001, 7.3711619474439996, 1.7708597380880002]}, {"abc": [0.273768, 0.273768, 0.179857], "label": "Al", "properties": {"magmom": 0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [0.0, 3.287410068599, 4.191250656823]}, {"abc": [0.477569, 0.968772, 0.075992], "label": "Al", "properties": {"magmom": 0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [-1.4062660511060001, 7.3711619474439996, 1.7708597380880002]}, {"abc": [0.50377, 0.011891, 0.930997], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.408201372858, 5.600992681439, 21.695245599283002]}, {"abc": [0.011891, 0.50377, 0.930997], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-1.408201372858, 5.600992681439, 21.695245599283002]}, {"abc": [0.709605, 0.709605, 0.839335], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 9.748238220905002, 19.559224106065003]}, {"abc": [0.5288, 0.5288, 0.929012], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 8.262761318572, 21.648988669868]}, {"abc": [0.218996, 0.218996, 0.825871], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 4.872817988105, 19.245469296169002]}, {"abc": [0.943407, 0.391887, 0.721099], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.57894771104, 8.946186526997, 16.803942339661003]}, {"abc": [0.037051, 0.037051, 0.919665], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 3.389656191039, 21.431173294935]}, {"abc": [0.744271, 0.240663, 0.821422], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.4417803504159998, 7.551115283690001, 19.141793185858]}, {"abc": [0.120375, 0.120375, 0.631946], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 3.263849573326, 14.726388673094002]}, {"abc": [0.391887, 0.943407, 0.721099], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-1.57894771104, 8.946186526997, 16.803942339661003]}, {"abc": [0.240663, 0.744271, 0.821422], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-1.4417803504159998, 7.551115283690001, 19.141793185858]}, {"abc": [0.938551, 0.938551, 0.721679], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 11.615746535473, 16.817458218281]}, {"abc": [0.34607, 0.788796, 0.519605], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-1.2674811508520003, 7.296636808747, 12.108479500595001]}, {"abc": [0.604059, 0.604059, 0.627903], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 8.013496714209001, 14.632173677817]}, {"abc": [0.424698, 0.424698, 0.721693], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 6.555766987835, 16.817784463627003]}, {"abc": [0.163261, 0.60292, 0.627659], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-1.2587006304180002, 5.836767874201, 14.626487687501]}, {"abc": [0.788796, 0.34607, 0.519605], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.2674811508520003, 7.296636808747, 12.108479500595001]}, {"abc": [0.524798, 0.524798, 0.424124], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 6.562760444596, 9.883462937636]}, {"abc": [0.60292, 0.163261, 0.627659], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.2587006304180002, 5.836767874201, 14.626487687501]}, {"abc": [0.345062, 0.345062, 0.519413], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 5.106268266691, 12.104005278707001]}, {"abc": [0.006071, 0.006071, 0.42739], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 1.465481455994, 9.95957131621]}, {"abc": [0.738182, 0.200874, 0.323367], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.538260147816, 5.687111477649001, 7.535498485713001]}, {"abc": [0.827619, 0.827619, 0.51777], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 9.852711260526, 12.065718057029999]}, {"abc": [0.561346, 0.00502, 0.427283], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.592706818052, 4.193913466765, 9.957077869637]}, {"abc": [0.200874, 0.738182, 0.323367], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-1.538260147816, 5.687111477649001, 7.535498485713001]}, {"abc": [0.923249, 0.923249, 0.230052], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 9.848087870388001, 5.360956738428]}, {"abc": [0.00502, 0.561346, 0.427283], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-1.592706818052, 4.193913466765, 9.957077869637]}, {"abc": [0.737843, 0.737843, 0.323282], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 8.328989817574001, 7.533517710398001]}, {"abc": [0.135184, 0.606868, 0.123643], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-1.3503850669679998, 4.060241791757, 2.881282379677]}, {"abc": [0.408059, 0.408059, 0.228149], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 4.768637511835, 5.316610674611]}, {"abc": [0.227554, 0.227554, 0.318786], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 3.2892722464620006, 7.428746347854001]}, {"abc": [0.606868, 0.135184, 0.123643], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.3503850669679998, 4.060241791757, 2.881282379677]}, {"abc": [0.958014, 0.406807, 0.228116], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.5780516227140002, 7.470129649048, 5.315841667724]}, {"abc": [0.322836, 0.322836, 0.033294], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 3.2885434053780003, 0.7758580392659999]}, {"abc": [0.134892, 0.134892, 0.123783], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 1.7354378640810002, 2.8845448331370003]}, {"abc": [0.406807, 0.958014, 0.228116], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-1.5780516227140002, 7.470129649048, 5.315841667724]}, {"abc": [0.820933, 0.820933, 0.024928], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 8.16590010476, 0.580903141792]}, {"abc": [0.63165, 0.63165, 0.11156], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 6.586923337960001, 2.59970934284]}, {"abc": [0.337313, 0.816806, 0.027378], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-1.3727414686860002, 5.772481248546001, 0.637996077342]}, {"abc": [0.816806, 0.337313, 0.027378], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.3727414686860002, 5.772481248546001, 0.637996077342]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Monoclinic", "hall": "C -2y", "number": 8, "point_group": "m", "symbol": "Cm", "symprec": 0.1, "version": "2.7.0"}}}
{"cif": "# generated using pymatgen\ndata_MgAl6O10\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   5.70762978\n_cell_length_b   5.70762978\n_cell_length_c   23.38969811\n_cell_angle_alpha   82.90735263\n_cell_angle_beta   82.90735263\n_cell_angle_gamma   60.26330238\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   MgAl6O10\n_chemical_formula_sum   'Mg4 Al24 O40'\n_cell_volume   654.84934232\n_cell_formula_units_Z   4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n  1  'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n  Mg  Mg0  1  0.53263500  0.53263500  0.41612100  1.0\n  Mg  Mg1  1  0.12618000  0.12618000  0.62406200  1.0\n  Mg  Mg2  1  0.72251800  0.72251800  0.83382000  1.0\n  Mg  Mg3  1  0.47571900  0.47571900  0.57251500  1.0\n  Al  Al4  1  0.32276900  0.32276900  0.03157200  1.0\n  Al  Al5  1  0.80365800  0.80365800  0.09647500  1.0\n  Al  Al6  1  0.80470600  0.29254600  0.09602600  1.0\n  Al  Al7  1  0.93125600  0.93125600  0.22335700  1.0\n  Al  Al8  1  0.29254600  0.80470600  0.09602600  1.0\n  Al  Al9  1  0.40301100  0.90005000  0.29724300  1.0\n  Al  Al10  1  0.58797600  0.58797600  0.20237300  1.0\n  Al  Al11  1  0.90005000  0.40301100  0.29724300  1.0\n  Al  Al12  1  0.26802500  0.26802500  0.17568100  1.0\n  Al  Al13  1  0.21077900  0.21077900  0.39563400  1.0\n  Al  Al14  1  0.49837500  0.00339200  0.49722900  1.0\n  Al  Al15  1  0.60274100  0.60274100  0.70138000  1.0\n  Al  Al16  1  0.87089000  0.87089000  0.37111000  1.0\n  Al  Al17  1  0.80101100  0.80101100  0.59807400  1.0\n  Al  Al18  1  0.00339200  0.49837500  0.49722900  1.0\n  Al  Al19  1  0.00384000  0.00384000  0.49711700  1.0\n  Al  Al20  1  0.09343800  0.60296500  0.70137700  1.0\n  Al  Al21  1  0.19667300  0.19667300  0.90695200  1.0\n  Al  Al22  1  0.19688500  0.69840300  0.90678800  1.0\n  Al  Al23  1  0.39768400  0.39768400  0.80667400  1.0\n  Al  Al24  1  0.60296500  0.09343800  0.70137700  1.0\n  Al  Al25  1  0.69840300  0.19688500  0.90678800  1.0\n  Al  Al26  1  0.07346600  0.07346600  0.77876900  1.0\n  Al  Al27  1  0.67487300  0.67487300  0.97279200  1.0\n  O  O28  1  0.65169100  0.14529600  0.05605200  1.0\n  O  O29  1  0.95123400  0.95123400  0.14271000  1.0\n  O  O30  1  0.14529600  0.65169100  0.05605200  1.0\n  O  O31  1  0.14539600  0.14539600  0.05600700  1.0\n  O  O32  1  0.26546900  0.77061800  0.24328500  1.0\n  O  O33  1  0.45861100  0.45861100  0.14709600  1.0\n  O  O34  1  0.64753400  0.64753400  0.05171600  1.0\n  O  O35  1  0.46457100  0.92349600  0.14525300  1.0\n  O  O36  1  0.56741300  0.56741300  0.33482300  1.0\n  O  O37  1  0.77061800  0.26546900  0.24328500  1.0\n  O  O38  1  0.74733600  0.74733600  0.24529300  1.0\n  O  O39  1  0.92349600  0.46457100  0.14525300  1.0\n  O  O40  1  0.88209700  0.33250000  0.45335900  1.0\n  O  O41  1  0.05796700  0.05796700  0.34809900  1.0\n  O  O42  1  0.23885900  0.23885900  0.25163700  1.0\n  O  O43  1  0.33250000  0.88209700  0.45335900  1.0\n  O  O44  1  0.03576700  0.53222400  0.35221600  1.0\n  O  O45  1  0.15472900  0.15472900  0.54218600  1.0\n  O  O46  1  0.33649300  0.33649300  0.45248200  1.0\n  O  O47  1  0.53222400  0.03576700  0.35221600  1.0\n  O  O48  1  0.48340600  0.93090000  0.65496900  1.0\n  O  O49  1  0.67048700  0.67048700  0.54738100  1.0\n  O  O50  1  0.85058700  0.85058700  0.45283800  1.0\n  O  O51  1  0.67106500  0.11265700  0.54749300  1.0\n  O  O52  1  0.75139800  0.75139800  0.74616900  1.0\n  O  O53  1  0.93090000  0.48340600  0.65496900  1.0\n  O  O54  1  0.11265700  0.67106500  0.54749300  1.0\n  O  O55  1  0.93151800  0.93151800  0.65496700  1.0\n  O  O56  1  0.09079400  0.52622900  0.85549300  1.0\n  O  O57  1  0.25818100  0.25818100  0.75148900  1.0\n  O  O58  1  0.44592300  0.44592300  0.66237600  1.0\n  O  O59  1  0.34927600  0.34927600  0.95131300  1.0\n  O  O60  1  0.25826100  0.73189300  0.75151700  1.0\n  O  O61  1  0.52622900  0.09079400  0.85549300  1.0\n  O  O62  1  0.52697400  0.52697400  0.85546500  1.0\n  O  O63  1  0.73189300  0.25826100  0.75151700  1.0\n  O  O64  1  0.85149300  0.85149300  0.94296200  1.0\n  O  O65  1  0.04771300  0.04771300  0.85575300  1.0\n  O  O66  1  0.85166600  0.35239000  0.94308300  1.0\n  O  O67  1  0.35239000  0.85166600  0.94308300  1.0\n", "composition": {"Al": 24.0, "Mg": 4.0, "O": 40.0}, "description": "", "elements": ["Al", "Mg", "O"], "formula": "MgAl6O10", "identifiers": {"materials_project_id": "mp-532405"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 1.9142000000000001, "density": 3.511397487163094, "energy_above_hull": 0.04042769367646937, "formation_energy_per_atom": -3.3628381722058824, "is_stable": false, "ordering": "NM", "theoretical": true, "total_magnetization": 0.0003251, "volume": 654.8493423187607}, "record_id": "mp-532405", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 5.707629781892743, "alpha": 82.90735263243833, "b": 5.707629781892743, "beta": 82.90735263243833, "c": 23.38969811453429, "gamma": 60.26330237816645, "matrix": [[2.865165, 4.936382, 0.0], [-2.865165, 4.936382, 0.0], [0.0, 3.33924, 23.150107]], "pbc": [true, true, true], "volume": 654.8493423187607}, "properties": {}, "sites": [{"abc": [0.532635, 0.532635, 0.416121], "label": "Mg", "properties": {"magmom": -0.0}, "species": [{"element": "Mg", "occu": 1.0}], "xyz": [0.0, 6.64810754118, 9.633245674947]}, {"abc": [0.12618, 0.12618, 0.624062], "label": "Mg", "properties": {"magmom": 0.0}, "species": [{"element": "Mg", "occu": 1.0}], "xyz": [0.0, 3.3296381543999996, 14.447102074634]}, {"abc": [0.722518, 0.722518, 0.83382], "label": "Mg", "properties": {"magmom": 0.0}, "species": [{"element": "Mg", "occu": 1.0}], "xyz": [0.0, 9.917574796552, 19.303022218739997]}, {"abc": [0.475719, 0.475719, 0.572515], "label": "Mg", "properties": {"magmom": -0.0}, "species": [{"element": "Mg", "occu": 1.0}], "xyz": [0.0, 6.608426405916, 13.253783509104998]}, {"abc": [0.322769, 0.322769, 0.031572], "label": "Al", "properties": {"magmom": -0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [0.0, 3.292048648796, 0.730895178204]}, {"abc": [0.803658, 0.803658, 0.096475], "label": "Al", "properties": {"magmom": -0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [0.0, 8.256478949712001, 2.233406572825]}, {"abc": [0.804706, 0.292546, 0.096026], "label": "Al", "properties": {"magmom": -0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [1.4674229064000004, 5.737108882504001, 2.2230121747819998]}, {"abc": [0.931256, 0.931256, 0.223357], "label": "Al", "properties": {"magmom": -0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [0.0, 9.939913340264, 5.170738449199]}, {"abc": [0.292546, 0.804706, 0.096026], "label": "Al", "properties": {"magmom": -0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [-1.4674229064000004, 5.737108882504001, 2.2230121747819998]}, {"abc": [0.403011, 0.90005, 0.297243], "label": "Al", "properties": {"magmom": -0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [-1.4240987464350003, 7.424972580621999, 6.881207255000999]}, {"abc": [0.587976, 0.587976, 0.202373], "label": "Al", "properties": {"magmom": -0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [0.0, 6.480720302184, 4.684956603911]}, {"abc": [0.90005, 0.403011, 0.297243], "label": "Al", "properties": {"magmom": -0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [1.4240987464350003, 7.424972580621999, 6.881207255000999]}, {"abc": [0.268025, 0.268025, 0.175681], "label": "Al", "properties": {"magmom": -0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [0.0, 3.2327885935400005, 4.0670339478669995]}, {"abc": [0.210779, 0.210779, 0.395634], "label": "Al", "properties": {"magmom": -0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [0.0, 3.4020882013160003, 9.158969432838]}, {"abc": [0.498375, 0.003392, 0.497229], "label": "Al", "properties": {"magmom": -0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [1.418207967195, 4.1372805529539995, 11.510904553502998]}, {"abc": [0.602741, 0.602741, 0.70138], "label": "Al", "properties": {"magmom": -0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [0.0, 8.292795797324, 16.23702204766]}, {"abc": [0.87089, 0.87089, 0.37111], "label": "Al", "properties": {"magmom": -0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [0.0, 9.837316796360001, 8.591236208769999]}, {"abc": [0.801011, 0.801011, 0.598074], "label": "Al", "properties": {"magmom": -0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [0.0, 9.905305188164, 13.845477093918]}, {"abc": [0.003392, 0.498375, 0.497229], "label": "Al", "properties": {"magmom": -0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [-1.418207967195, 4.1372805529539995, 11.510904553502998]}, {"abc": [0.00384, 0.00384, 0.497117], "label": "Al", "properties": {"magmom": -0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [0.0, 1.6979043848400002, 11.508311741518998]}, {"abc": [0.093438, 0.602965, 0.701377], "label": "Al", "properties": {"magmom": -0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [-1.459878926955, 5.779777367426, 16.236952597339]}, {"abc": [0.196673, 0.196673, 0.906952], "label": "Al", "properties": {"magmom": 0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [0.0, 4.970236510652001, 20.996035843863996]}, {"abc": [0.196885, 0.698403, 0.906788], "label": "Al", "properties": {"magmom": 0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [-1.43693182047, 7.447466329136001, 20.992239226316]}, {"abc": [0.397684, 0.397684, 0.806674], "label": "Al", "properties": {"magmom": 0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [0.0, 6.619918366336, 18.674589414118]}, {"abc": [0.602965, 0.093438, 0.701377], "label": "Al", "properties": {"magmom": -0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [1.459878926955, 5.779777367426, 16.236952597339]}, {"abc": [0.698403, 0.196885, 0.906788], "label": "Al", "properties": {"magmom": 0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [1.43693182047, 7.447466329136001, 20.992239226316]}, {"abc": [0.073466, 0.073466, 0.778769], "label": "Al", "properties": {"magmom": 0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [0.0, 3.325809075584, 18.028585678283]}, {"abc": [0.674873, 0.674873, 0.972792], "label": "Al", "properties": {"magmom": 0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [0.0, 9.911247817052, 22.520238888743997]}, {"abc": [0.651691, 0.145296, 0.056052], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.450905230175, 4.121403361514, 1.297609797564]}, {"abc": [0.951234, 0.951234, 0.14271], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 9.867851731176, 3.30375176997]}, {"abc": [0.145296, 0.651691, 0.056052], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-1.450905230175, 4.121403361514, 1.297609797564]}, {"abc": [0.145396, 0.145396, 0.056007], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 1.6224812092240002, 1.2965680427489998]}, {"abc": [0.265469, 0.770618, 0.243285], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-1.4473352345850001, 5.926908220634001, 5.6320737814949995]}, {"abc": [0.458611, 0.458611, 0.147096], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 5.018947017844, 3.405288139272]}, {"abc": [0.647534, 0.647534, 0.051716], "label": "O", "properties": {"magmom": 0.0}, "species": 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7.337063581314, 3.3626224920709995]}, {"abc": [0.882097, 0.3325, 0.453359], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.574686088505, 7.509589275214001, 10.495309359413]}, {"abc": [0.057967, 0.057967, 0.348099], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 1.7346806155480001, 8.058529096592999]}, {"abc": [0.238859, 0.238859, 0.251637], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 3.198474872156, 5.825423475159]}, {"abc": [0.3325, 0.882097, 0.453359], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-1.574686088505, 7.509589275214001, 10.495309359413]}, {"abc": [0.035767, 0.532224, 0.352216], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-1.4224312204050003, 3.9799543044020003, 8.153838087111998]}, {"abc": [0.154729, 0.154729, 0.542186], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 3.338092079596, 12.551663913901997]}, {"abc": [0.336493, 0.336493, 0.452482], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 4.833061970332, 10.475006715573999]}, {"abc": [0.532224, 0.035767, 0.352216], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.4224312204050003, 3.9799543044020003, 8.153838087111998]}, {"abc": [0.483406, 0.9309, 0.654969], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-1.28214414651, 9.168653364452, 15.162602431683]}, {"abc": [0.670487, 0.670487, 0.547381], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 8.447396446508002, 12.671928719767]}, {"abc": [0.850587, 0.850587, 0.452838], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 9.909779475588001, 10.483248153666]}, {"abc": [0.671065, 0.112657, 0.547493], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.59993105732, 5.696961699124, 12.674521531751]}, {"abc": [0.751398, 0.751398, 0.746169], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 9.910012495632, 17.273892190082996]}, {"abc": [0.9309, 0.483406, 0.654969], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.28214414651, 9.168653364452, 15.162602431683]}, {"abc": [0.112657, 0.671065, 0.547493], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-1.59993105732, 5.696961699124, 12.674521531751]}, {"abc": [0.931518, 0.931518, 0.654967], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 11.383749380832, 15.162556131468998]}, {"abc": [0.090794, 0.526229, 0.855493], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-1.2475931217749998, 5.9025576761059995, 19.804754487750998]}, {"abc": [0.258181, 0.258181, 0.751489], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 5.058362210644001, 17.397050759322997]}, {"abc": [0.445923, 0.445923, 0.662376], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 6.614324975412, 15.334075274231997]}, {"abc": [0.349276, 0.349276, 0.951313], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 6.624981940984, 22.022997740490997]}, {"abc": [0.258261, 0.731893, 0.751517], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-1.3570338292800002, 7.397274009908001, 17.397698962318998]}, {"abc": [0.526229, 0.090794, 0.855493], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.2475931217749998, 5.9025576761059995, 19.804754487750998]}, {"abc": [0.526974, 0.526974, 0.855465], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 8.059292882736, 19.804106284755]}, {"abc": [0.731893, 0.258261, 0.751517], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.3570338292800002, 7.397274009908001, 17.397698962318998]}, {"abc": [0.851493, 0.851493, 0.942962], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 11.555365865532, 21.829671196933997]}, {"abc": [0.047713, 0.047713, 0.855753], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 3.3286238364520004, 19.810773515570997]}, {"abc": [0.851666, 0.35239, 0.943083], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.4305081205400003, 9.092860842312001, 21.832472359881]}, {"abc": [0.35239, 0.851666, 0.943083], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-1.4305081205400003, 9.092860842312001, 21.832472359881]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Monoclinic", "hall": "C -2y", "number": 8, "point_group": "m", "symbol": "Cm", "symprec": 0.1, "version": "2.7.0"}}}
{"cif": "# generated using pymatgen\ndata_MgAlO3\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   3.67430400\n_cell_length_b   3.67430400\n_cell_length_c   3.67430400\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   MgAlO3\n_chemical_formula_sum   'Mg1 Al1 O3'\n_cell_volume   49.60497747\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  Mg  Mg0  1  0.00000000  0.00000000  0.00000000  1.0\n  Al  Al1  1  0.50000000  0.50000000  0.50000000  1.0\n  O  O2  1  0.50000000  0.50000000  0.00000000  1.0\n  O  O3  1  0.50000000  0.00000000  0.50000000  1.0\n  O  O4  1  0.00000000  0.50000000  0.50000000  1.0\n", "composition": {"Al": 1.0, "Mg": 1.0, "O": 3.0}, "description": "", "elements": ["Al", "Mg", "O"], "formula": "MgAlO3", "identifiers": {"materials_project_id": "mp-1185841"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 3.323581539601671, "energy_above_hull": 0.42934857399999693, "formation_energy_per_atom": -2.537314224, "is_stable": false, "ordering": "NM", "theoretical": true, "total_magnetization": 0.3339832, "volume": 49.60497747034924}, "record_id": "mp-1185841", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 3.674304, "alpha": 90.0, "b": 3.674304, "beta": 90.0, "c": 3.674304, "gamma": 90.0, "matrix": [[3.674304, 0.0, 0.0], [0.0, 3.674304, 0.0], [0.0, 0.0, 3.674304]], "pbc": [true, true, true], "volume": 49.60497747034924}, "properties": {}, "sites": [{"abc": [0.0, 0.0, 0.0], "label": "Mg", "properties": {"magmom": -0.003}, "species": [{"element": "Mg", "occu": 1.0}], "xyz": [0.0, 0.0, 0.0]}, {"abc": [0.5, 0.5, 0.5], "label": "Al", "properties": {"magmom": -0.003}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [1.837152, 1.837152, 1.837152]}, {"abc": [0.5, 0.5, 0.0], "label": "O", "properties": {"magmom": 0.064}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.837152, 1.837152, 0.0]}, {"abc": [0.5, 0.0, 0.5], "label": "O", "properties": {"magmom": 0.108}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.837152, 0.0, 1.837152]}, {"abc": [0.0, 0.5, 0.5], "label": "O", "properties": {"magmom": 0.112}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 1.837152, 1.837152]}], "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"}}}