raw/materials_project/materials_project-part-109.jsonl

{"cif": "# generated using pymatgen\ndata_Al(FeO2)2\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   5.92118632\n_cell_length_b   5.92118632\n_cell_length_c   5.92118632\n_cell_angle_alpha   60.00000000\n_cell_angle_beta   60.00000000\n_cell_angle_gamma   60.00000000\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   Al(FeO2)2\n_chemical_formula_sum   'Al2 Fe4 O8'\n_cell_volume   146.79497307\n_cell_formula_units_Z   2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n  1  'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n  Al  Al0  1  0.25000000  0.25000000  0.25000000  1.0\n  Al  Al1  1  0.00000000  0.00000000  0.00000000  1.0\n  Fe  Fe2  1  0.62500000  0.12500000  0.62500000  1.0\n  Fe  Fe3  1  0.62500000  0.62500000  0.12500000  1.0\n  Fe  Fe4  1  0.12500000  0.62500000  0.62500000  1.0\n  Fe  Fe5  1  0.62500000  0.62500000  0.62500000  1.0\n  O  O6  1  0.87551300  0.37346100  0.87551300  1.0\n  O  O7  1  0.37448700  0.37448700  0.87653900  1.0\n  O  O8  1  0.87653900  0.37448700  0.37448700  1.0\n  O  O9  1  0.37448700  0.37448700  0.37448700  1.0\n  O  O10  1  0.37346100  0.87551300  0.87551300  1.0\n  O  O11  1  0.87551300  0.87551300  0.87551300  1.0\n  O  O12  1  0.87551300  0.87551300  0.37346100  1.0\n  O  O13  1  0.37448700  0.87653900  0.37448700  1.0\n", "composition": {"Al": 2.0, "Fe": 4.0, "O": 8.0}, "description": "", "elements": ["Al", "Fe", "O"], "formula": "Al(FeO2)2", "identifiers": {"materials_project_id": "mp-505623"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 4.585170945258623, "energy_above_hull": 0.055786560714286004, "formation_energy_per_atom": -2.217315800714285, "is_stable": false, "ordering": "FM", "theoretical": false, "total_magnetization": 18.0, "volume": 146.79497306754396}, "record_id": "mp-505623", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 5.921186320649098, "alpha": 59.99999999999999, "b": 5.921186320649098, "beta": 59.99999999999999, "c": 5.921186320649098, "gamma": 59.99999999999999, "matrix": [[0.0, 4.186911, 4.186911], [4.186911, 0.0, 4.186911], [4.186911, 4.186911, 0.0]], "pbc": [true, true, true], "volume": 146.79497306754396}, "properties": {}, "sites": [{"abc": [0.25, 0.25, 0.25], "label": "Al", "properties": {"magmom": 0.016}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [2.0934555, 2.0934555, 2.0934555]}, {"abc": [0.0, 0.0, 0.0], "label": "Al", "properties": {"magmom": 0.016}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [0.0, 0.0, 0.0]}, {"abc": [0.625, 0.125, 0.625], "label": "Fe", "properties": {"magmom": 3.808}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [3.1401832500000006, 5.233638750000001, 3.1401832500000006]}, {"abc": [0.625, 0.625, 0.125], "label": "Fe", "properties": {"magmom": 3.809}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [3.1401832500000006, 3.1401832500000006, 5.233638750000001]}, {"abc": [0.125, 0.625, 0.625], "label": "Fe", "properties": {"magmom": 4.309}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [5.233638750000001, 3.1401832500000006, 3.1401832500000006]}, {"abc": [0.625, 0.625, 0.625], "label": "Fe", "properties": {"magmom": 4.309}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [5.233638750000001, 5.233638750000001, 5.233638750000001]}, {"abc": [0.875513, 0.373461, 0.875513], "label": "O", "properties": {"magmom": 0.187}, "species": [{"element": "O", "occu": 1.0}], "xyz": [5.2293429793140005, 7.331390020686, 5.2293429793140005]}, {"abc": [0.374487, 0.374487, 0.876539], "label": "O", "properties": {"magmom": 0.187}, "species": [{"element": "O", "occu": 1.0}], "xyz": [5.237934520686, 5.237934520686, 3.1358874793140004]}, {"abc": [0.876539, 0.374487, 0.374487], "label": "O", "properties": {"magmom": 0.151}, "species": [{"element": "O", "occu": 1.0}], "xyz": [3.1358874793140004, 5.237934520686, 5.237934520686]}, {"abc": [0.374487, 0.374487, 0.374487], "label": "O", "properties": {"magmom": 0.151}, "species": [{"element": "O", "occu": 1.0}], "xyz": [3.1358874793140004, 3.1358874793140004, 3.1358874793140004]}, {"abc": [0.373461, 0.875513, 0.875513], "label": "O", "properties": {"magmom": 0.151}, "species": [{"element": "O", "occu": 1.0}], "xyz": [7.331390020686, 5.2293429793140005, 5.2293429793140005]}, {"abc": [0.875513, 0.875513, 0.875513], "label": "O", "properties": {"magmom": 0.151}, "species": [{"element": "O", "occu": 1.0}], "xyz": [7.331390020686, 7.331390020686, 7.331390020686]}, {"abc": [0.875513, 0.875513, 0.373461], "label": "O", "properties": {"magmom": 0.187}, "species": [{"element": "O", "occu": 1.0}], "xyz": [5.2293429793140005, 5.2293429793140005, 7.331390020686]}, {"abc": [0.374487, 0.876539, 0.374487], "label": "O", "properties": {"magmom": 0.187}, "species": [{"element": "O", "occu": 1.0}], "xyz": [5.237934520686, 3.1358874793140004, 5.237934520686]}], "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_Al(FeO2)2\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   6.44064223\n_cell_length_b   6.44064223\n_cell_length_c   6.44064223\n_cell_angle_alpha   131.18411278\n_cell_angle_beta   131.18411278\n_cell_angle_gamma   71.52072528\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   Al(FeO2)2\n_chemical_formula_sum   'Al2 Fe4 O8'\n_cell_volume   148.08265829\n_cell_formula_units_Z   2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n  1  'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n  Al  Al0  1  0.00000000  0.00000000  0.00000000  1.0\n  Al  Al1  1  0.75000000  0.25000000  0.50000000  1.0\n  Fe  Fe2  1  0.37500000  0.62500000  0.25000000  1.0\n  Fe  Fe3  1  0.37500000  0.12500000  0.75000000  1.0\n  Fe  Fe4  1  0.37500000  0.62500000  0.75000000  1.0\n  Fe  Fe5  1  0.87500000  0.62500000  0.25000000  1.0\n  O  O6  1  0.78121100  0.26004500  0.10884600  1.0\n  O  O7  1  0.15119900  0.67236500  0.89115400  1.0\n  O  O8  1  0.96878900  0.98995500  0.39115400  1.0\n  O  O9  1  0.59880100  0.57763500  0.60884600  1.0\n  O  O10  1  0.01004500  0.40119900  0.97883400  1.0\n  O  O11  1  0.42236500  0.03121100  0.02116600  1.0\n  O  O12  1  0.32763500  0.21878900  0.47883400  1.0\n  O  O13  1  0.73995500  0.84880100  0.52116600  1.0\n", "composition": {"Al": 2.0, "Fe": 4.0, "O": 8.0}, "description": "", "elements": ["Al", "Fe", "O"], "formula": "Al(FeO2)2", "identifiers": {"materials_project_id": "mp-1248448"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.00976010020933682, "density": 4.545299585906096, "energy_above_hull": 0.437615322857142, "formation_energy_per_atom": -1.8354870385714281, "is_stable": false, "ordering": "FM", "theoretical": true, "total_magnetization": 16.3552623, "volume": 148.08265829306112}, "record_id": "mp-1248448", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 6.440642228365973, "alpha": 131.18411277661428, "b": 6.440642228365973, "beta": 131.18411277661426, "c": 6.440642228365973, "gamma": 71.52072528260462, "matrix": [[-2.661471, 2.661471, 5.226377], [2.661471, -2.661471, 5.226377], [2.661471, 2.661471, -5.226377]], "pbc": [true, true, true], "volume": 148.08265829306112}, "properties": {}, "sites": [{"abc": [0.0, 0.0, 0.0], "label": "Al", "properties": {"magmom": 0.017}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [0.0, 0.0, 0.0]}, {"abc": [0.75, 0.25, 0.5], "label": "Al", "properties": {"magmom": 0.017}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [2.220446049250313e-16, 2.6614709999999997, 2.6131885]}, {"abc": [0.375, 0.625, 0.25], "label": "Fe", "properties": {"magmom": 3.868}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [1.3307355000000003, -1.1102230246251565e-16, 3.9197827500000004]}, {"abc": [0.375, 0.125, 0.75], "label": "Fe", "properties": {"magmom": 3.868}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [1.3307355, 2.6614709999999997, -1.3065942500000003]}, {"abc": [0.375, 0.625, 0.75], "label": "Fe", "properties": {"magmom": 3.868}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [2.661471, 1.3307354999999998, 1.3065942499999998]}, {"abc": [0.875, 0.625, 0.25], "label": "Fe", "properties": {"magmom": 3.868}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [-1.1102230246251565e-16, 1.3307355000000003, 6.532971250000001]}, {"abc": [0.781211, 0.260045, 0.108846], "label": "O", "properties": {"magmom": 0.078}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-1.0973777227200001, 1.6767586676520003, 4.873126178570001]}, {"abc": [0.151199, 0.672365, 0.891154], "label": "O", "properties": {"magmom": 0.078}, "species": [{"element": "O", "occu": 1.0}], "xyz": [3.7588487227200007, 0.984712332348, -0.35325082142999964]}, {"abc": [0.968789, 0.989955, 0.391154], "label": "O", "properties": {"magmom": 0.078}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.0973777227199997, 0.9847123323480003, 8.192816321430001]}, {"abc": [0.598801, 0.577635, 0.608846], "label": "O", "properties": {"magmom": 0.078}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.56409327728, 1.6767586676520003, 2.9664393214299998]}, {"abc": [0.010045, 0.401199, 0.978834], "label": "O", "properties": {"magmom": 0.078}, "species": [{"element": "O", "occu": 1.0}], "xyz": [3.646183332348, 1.56409327728, -2.9664393214299998]}, {"abc": [0.422365, 0.031211, 0.021166], "label": "O", "properties": {"magmom": 0.078}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-0.9847123323479999, 1.09737772272, 2.25993767857]}, {"abc": [0.327635, 0.218789, 0.478834], "label": "O", "properties": {"magmom": 0.078}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.9847123323479999, 1.56409327728, 0.3532508214300001]}, {"abc": [0.739955, 0.848801, 0.521166], "label": "O", "properties": {"magmom": 0.078}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.6767586676520003, 1.0973777227200001, 5.57962782143]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Tetragonal", "hall": "I 4bw -1bw", "number": 88, "point_group": "4/m", "symbol": "I4_1/a", "symprec": 0.1, "version": "2.7.0"}}}
{"cif": "# generated using pymatgen\ndata_Al(FeO2)2\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   5.99778728\n_cell_length_b   5.94287822\n_cell_length_c   5.94060713\n_cell_angle_alpha   59.09886906\n_cell_angle_beta   59.60939611\n_cell_angle_gamma   59.62211611\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   Al(FeO2)2\n_chemical_formula_sum   'Al2 Fe4 O8'\n_cell_volume   147.82431888\n_cell_formula_units_Z   2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n  1  'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n  Al  Al0  1  0.88234200  0.86725500  0.86753800  1.0\n  Al  Al1  1  0.11766000  0.13273600  0.13246800  1.0\n  Fe  Fe2  1  0.49995100  0.49999900  0.50003200  1.0\n  Fe  Fe3  1  0.49999400  0.50002000  0.99998600  1.0\n  Fe  Fe4  1  0.00001400  0.50005900  0.49993900  1.0\n  Fe  Fe5  1  0.50001300  0.99995900  0.50002900  1.0\n  O  O6  1  0.23725800  0.25640200  0.25716800  1.0\n  O  O7  1  0.75688000  0.73844600  0.24782500  1.0\n  O  O8  1  0.25140300  0.74320000  0.74371100  1.0\n  O  O9  1  0.75688200  0.24735900  0.73862500  1.0\n  O  O10  1  0.74860100  0.25680300  0.25629100  1.0\n  O  O11  1  0.24312300  0.75263200  0.26137900  1.0\n  O  O12  1  0.24312900  0.26154200  0.75217700  1.0\n  O  O13  1  0.76275100  0.74358900  0.74283200  1.0\n", "composition": {"Al": 2.0, "Fe": 4.0, "O": 8.0}, "description": "", "elements": ["Al", "Fe", "O"], "formula": "Al(FeO2)2", "identifiers": {"materials_project_id": "mp-1293197"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 1.0995, "density": 4.553243001661391, "energy_above_hull": 0.03865338214285785, "formation_energy_per_atom": -2.234448979285713, "is_stable": false, "ordering": "FM", "theoretical": true, "total_magnetization": 17.9998745, "volume": 147.82431888079125}, "record_id": "mp-1293197", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 5.997787275429248, "alpha": 59.098869055426505, "b": 5.942878219837085, "beta": 59.609396108638826, "c": 5.94060713216587, "gamma": 59.622116105888274, "matrix": [[5.192454, 0.002784, 3.001977], [1.728067, 4.823435, 3.01099], [0.03702, 0.037408, 5.940374]], "pbc": [true, true, true], "volume": 147.82431888079125}, "properties": {}, "sites": [{"abc": [0.882342, 0.867255, 0.867538], "label": "Al", "properties": {"magmom": 0.017}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [6.112311250113, 4.218057422557, 10.413566701796]}, {"abc": [0.11766, 0.132736, 0.132468], "label": "Al", "properties": {"magmom": 0.017}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [0.8452248043120001, 0.645526396544, 1.5397888454920001]}, {"abc": [0.499951, 0.499999, 0.500032], "label": "Fe", "properties": {"magmom": 4.333}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [3.4785155263269996, 2.431809737205, 5.976710484105]}, {"abc": [0.499994, 0.50002, 0.999986], "label": "Fe", "properties": {"magmom": 3.783}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [3.4972833883359993, 2.4506134282840004, 8.946816542702]}, {"abc": [1.4e-05, 0.500059, 0.499939], "label": "Fe", "properties": {"magmom": 4.332}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [0.882715892089, 2.4307038397530003, 4.475539313274]}, {"abc": [0.500013, 0.999959, 0.500029], "label": "Fe", "properties": {"magmom": 3.783}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [4.342801724735, 4.843334360189, 7.482253345957]}, {"abc": [0.237258, 0.256402, 0.257168], "label": "O", "properties": {"magmom": 0.147}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.6845514454259998, 1.2470190476860001, 3.011941017878]}, {"abc": [0.75688, 0.738446, 0.247825], "label": "O", "properties": {"magmom": 0.186}, "species": [{"element": "O", "occu": 1.0}], "xyz": [5.215323228901999, 3.57322407353, 5.96776305985]}, {"abc": [0.251403, 0.7432, 0.743711], "label": "O", "properties": {"magmom": 0.147}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.6172300885819997, 3.61329753904, 7.410395279645]}, {"abc": [0.756882, 0.247359, 0.738625], "label": "O", "properties": {"magmom": 0.186}, "species": [{"element": "O", "occu": 1.0}], "xyz": [4.384871790980999, 1.2228577016529998, 7.404646576874001]}, {"abc": [0.748601, 0.256803, 0.256291], "label": "O", "properties": {"magmom": 0.147}, "species": [{"element": "O", "occu": 1.0}], "xyz": [4.340336939475, 1.250344017217, 4.5429786419810005]}, {"abc": [0.243123, 0.752632, 0.261379], "label": "O", "properties": {"magmom": 0.186}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.572679766766, 3.640726050984, 4.548706095597]}, {"abc": [0.243129, 0.261542, 0.752177], "label": "O", "properties": {"magmom": 0.186}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.7422438404200002, 1.2903451451219998, 5.985580706811]}, {"abc": [0.762751, 0.743589, 0.742832], "label": "O", "properties": {"magmom": 0.147}, "species": [{"element": "O", "occu": 1.0}], "xyz": [5.273020734057, 3.616564566455, 8.941399901005001]}], "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_Al(FeO2)2\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   5.97035146\n_cell_length_b   5.97035146\n_cell_length_c   5.97035115\n_cell_angle_alpha   59.09041515\n_cell_angle_beta   59.09041515\n_cell_angle_gamma   59.09041919\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   Al(FeO2)2\n_chemical_formula_sum   'Al2 Fe4 O8'\n_cell_volume   147.36148887\n_cell_formula_units_Z   2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n  1  'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n  Al  Al0  1  0.62739000  0.62739000  0.62739000  1.0\n  Al  Al1  1  0.37261000  0.37261000  0.37261000  1.0\n  Fe  Fe2  1  0.50000000  0.00000000  0.00000000  1.0\n  Fe  Fe3  1  0.00000000  0.00000000  0.00000000  1.0\n  Fe  Fe4  1  0.00000000  0.50000000  0.00000000  1.0\n  Fe  Fe5  1  0.00000000  0.00000000  0.50000000  1.0\n  O  O6  1  0.75330100  0.25063800  0.75330100  1.0\n  O  O7  1  0.24669900  0.24669900  0.74936200  1.0\n  O  O8  1  0.74936200  0.24669900  0.24669900  1.0\n  O  O9  1  0.25100600  0.25100600  0.25100600  1.0\n  O  O10  1  0.75330100  0.75330100  0.25063800  1.0\n  O  O11  1  0.24669900  0.74936200  0.24669900  1.0\n  O  O12  1  0.25063800  0.75330100  0.75330100  1.0\n  O  O13  1  0.74899400  0.74899400  0.74899400  1.0\n", "composition": {"Al": 2.0, "Fe": 4.0, "O": 8.0}, "description": "", "elements": ["Al", "Fe", "O"], "formula": "Al(FeO2)2", "identifiers": {"materials_project_id": "mp-1437358"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 4.567543735970519, "energy_above_hull": 0.5372514328571425, "formation_energy_per_atom": -1.7358509285714274, "is_stable": false, "ordering": "FiM", "theoretical": true, "total_magnetization": 3.2e-06, "volume": 147.36148887172232}, "record_id": "mp-1437358", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 5.9703514564676174, "alpha": 59.090415152073604, "b": 5.9703514564676174, "beta": 59.090415152073604, "c": 5.970351150127436, "gamma": 59.090419190110346, "matrix": [[5.194008, -2.944041, 0.0], [5.194008, 2.944041, 0.0], [3.525282, 0.0, 4.818452]], "pbc": [true, true, true], "volume": 147.36148887172232}, "properties": {}, "sites": [{"abc": [0.62739, 0.62739, 0.62739], "label": "Al", "properties": {"magmom": -0.002}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [8.72906403222, 0.0, 3.0230486002799997]}, {"abc": [0.37261, 0.37261, 0.37261], "label": "Al", "properties": {"magmom": -0.002}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [5.18423396778, 0.0, 1.7954033997199998]}, {"abc": [0.5, 0.0, 0.0], "label": "Fe", "properties": {"magmom": 1.164}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [2.597004, -1.4720205, 0.0]}, {"abc": [0.0, 0.0, 0.0], "label": "Fe", "properties": {"magmom": 0.001}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [0.0, 0.0, 0.0]}, {"abc": [0.0, 0.5, 0.0], "label": "Fe", "properties": {"magmom": 0.002}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [2.597004, 1.4720205, 0.0]}, {"abc": [0.0, 0.0, 0.5], "label": "Fe", "properties": {"magmom": -1.142}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [1.762641, 0.0, 2.409226]}, {"abc": [0.753301, 0.250638, 0.753301], "label": "O", "properties": {"magmom": -0.007}, "species": [{"element": "O", "occu": 1.0}], "xyz": [7.8700656533940005, -1.4798604811829996, 3.629744710052]}, {"abc": [0.246699, 0.246699, 0.749362], "label": "O", "properties": {"magmom": -0.035}, "species": [{"element": "O", "occu": 1.0}], "xyz": [5.204425529268001, 0.0, 3.6107648276239996]}, {"abc": [0.749362, 0.246699, 0.246699], "label": "O", "properties": {"magmom": 0.018}, "species": [{"element": "O", "occu": 1.0}], "xyz": [6.043232346606, -1.4798604811829996, 1.188707289948]}, {"abc": [0.251006, 0.251006, 0.251006], "label": "O", "properties": {"magmom": 0.012}, "species": [{"element": "O", "occu": 1.0}], "xyz": [3.492321277788, 0.0, 1.209460362712]}, {"abc": [0.753301, 0.753301, 0.250638], "label": "O", "properties": {"magmom": -0.035}, "species": [{"element": "O", "occu": 1.0}], "xyz": [8.708872470732, 0.0, 1.207687172376]}, {"abc": [0.246699, 0.749362, 0.246699], "label": "O", "properties": {"magmom": -0.007}, "species": [{"element": "O", "occu": 1.0}], "xyz": [6.043232346606, 1.4798604811829996, 1.188707289948]}, {"abc": [0.250638, 0.753301, 0.753301], "label": "O", "properties": {"magmom": 0.018}, "species": [{"element": "O", "occu": 1.0}], "xyz": [7.8700656533940005, 1.4798604811829996, 3.629744710052]}, {"abc": [0.748994, 0.748994, 0.748994], "label": "O", "properties": {"magmom": 0.012}, "species": [{"element": "O", "occu": 1.0}], "xyz": [10.420976722212, 0.0, 3.608991637288]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Trigonal", "hall": "-R 3 2\"", "number": 166, "point_group": "-3m", "symbol": "R-3m", "symprec": 0.1, "version": "2.7.0"}}}
{"cif": "# generated using pymatgen\ndata_Al(FeO2)3\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   5.95108543\n_cell_length_b   5.95108543\n_cell_length_c   14.62563000\n_cell_angle_alpha   90.00000000\n_cell_angle_beta   90.00000000\n_cell_angle_gamma   119.99999368\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   Al(FeO2)3\n_chemical_formula_sum   'Al4 Fe12 O24'\n_cell_volume   448.57762947\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  Al  Al0  1  0.33333300  0.66666700  0.45332300  1.0\n  Al  Al1  1  0.00000000  0.00000000  0.12963800  1.0\n  Al  Al2  1  0.00000000  0.00000000  0.87036200  1.0\n  Al  Al3  1  0.66666700  0.33333300  0.54667700  1.0\n  Fe  Fe4  1  0.50000000  0.50000000  0.00000000  1.0\n  Fe  Fe5  1  0.16953000  0.83047000  0.66852500  1.0\n  Fe  Fe6  1  0.83047000  0.16953000  0.33147500  1.0\n  Fe  Fe7  1  0.50000000  0.00000000  0.00000000  1.0\n  Fe  Fe8  1  0.16953000  0.33906100  0.66852500  1.0\n  Fe  Fe9  1  0.83047000  0.66093900  0.33147500  1.0\n  Fe  Fe10  1  0.33333300  0.66666700  0.82746800  1.0\n  Fe  Fe11  1  0.00000000  0.00000000  0.50000000  1.0\n  Fe  Fe12  1  0.66666700  0.33333300  0.17253200  1.0\n  Fe  Fe13  1  0.00000000  0.50000000  0.00000000  1.0\n  Fe  Fe14  1  0.66093900  0.83047000  0.66852500  1.0\n  Fe  Fe15  1  0.33906100  0.16953000  0.33147500  1.0\n  O  O16  1  0.66666700  0.33333300  0.94003500  1.0\n  O  O17  1  0.33333300  0.66666700  0.57734300  1.0\n  O  O18  1  0.00000000  0.00000000  0.25563400  1.0\n  O  O19  1  0.66466500  0.83233200  0.91336800  1.0\n  O  O20  1  0.32372400  0.16186200  0.58228300  1.0\n  O  O21  1  0.96671400  0.48335700  0.25971600  1.0\n  O  O22  1  0.16766800  0.83233200  0.91336800  1.0\n  O  O23  1  0.83813800  0.16186200  0.58228300  1.0\n  O  O24  1  0.51664300  0.48335700  0.25971600  1.0\n  O  O25  1  0.16766800  0.33533500  0.91336800  1.0\n  O  O26  1  0.83813800  0.67627600  0.58228300  1.0\n  O  O27  1  0.51664300  0.03328600  0.25971600  1.0\n  O  O28  1  0.03328600  0.51664300  0.74028400  1.0\n  O  O29  1  0.67627600  0.83813800  0.41771700  1.0\n  O  O30  1  0.33533500  0.16766800  0.08663200  1.0\n  O  O31  1  0.00000000  0.00000000  0.74436600  1.0\n  O  O32  1  0.66666700  0.33333300  0.42265700  1.0\n  O  O33  1  0.33333300  0.66666700  0.05996500  1.0\n  O  O34  1  0.48335700  0.51664300  0.74028400  1.0\n  O  O35  1  0.16186200  0.83813800  0.41771700  1.0\n  O  O36  1  0.83233200  0.16766800  0.08663200  1.0\n  O  O37  1  0.48335700  0.96671400  0.74028400  1.0\n  O  O38  1  0.16186200  0.32372400  0.41771700  1.0\n  O  O39  1  0.83233200  0.66466500  0.08663200  1.0\n", "composition": {"Al": 4.0, "Fe": 12.0, "O": 24.0}, "description": "", "elements": ["Al", "Fe", "O"], "formula": "Al(FeO2)3", "identifiers": {"materials_project_id": "mp-1048821"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 1.2643, "density": 4.301668677908164, "energy_above_hull": 0.12446343924999859, "formation_energy_per_atom": -2.0124928274999996, "is_stable": false, "ordering": "FM", "theoretical": true, "total_magnetization": 60.0011095, "volume": 448.57762946693947}, "record_id": "mp-1048821", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 5.951085431795615, "alpha": 90.0, "b": 5.951085431795615, "beta": 90.0, "c": 14.62563, "gamma": 119.99999368315231, "matrix": [[2.975543, -5.153791, 0.0], [2.975543, 5.153791, 0.0], [0.0, 0.0, 14.62563]], "pbc": [true, true, true], "volume": 448.57762946693947}, "properties": {}, "sites": [{"abc": [0.333333, 0.666667, 0.453323], "label": "Al", "properties": {"magmom": 0.021}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [2.975543, 1.7179337691940002, 6.63013446849]}, {"abc": [0.0, 0.0, 0.129638], "label": "Al", "properties": {"magmom": 0.02}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [0.0, 0.0, 1.89603742194]}, {"abc": [0.0, 0.0, 0.870362], "label": "Al", "properties": {"magmom": 0.02}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [0.0, 0.0, 12.729592578059998]}, {"abc": [0.666667, 0.333333, 0.546677], "label": "Al", "properties": {"magmom": 0.021}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [2.975543, -1.7179337691940002, 7.995495531509999]}, {"abc": [0.5, 0.5, 0.0], "label": "Fe", "properties": {"magmom": 4.348}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [2.975543, 0.0, 0.0]}, {"abc": [0.16953, 0.83047, 0.668525], "label": "Fe", "properties": {"magmom": 4.311}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [2.975543, 3.4063466235400006, 9.77759929575]}, {"abc": [0.83047, 0.16953, 0.331475], "label": "Fe", "properties": {"magmom": 4.311}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [2.975543, -3.4063466235400006, 4.84803070425]}, {"abc": [0.5, 0.0, 0.0], "label": "Fe", "properties": {"magmom": 4.348}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [1.4877715, -2.5768955, 0.0]}, {"abc": [0.16953, 0.339061, 0.668525], "label": "Fe", "properties": {"magmom": 4.311}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [1.513334389913, 0.8737273420210001, 9.77759929575]}, {"abc": [0.83047, 0.660939, 0.331475], "label": "Fe", "properties": {"magmom": 4.311}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [4.437751610087, -0.8737273420210001, 4.84803070425]}, {"abc": [0.333333, 0.666667, 0.827468], "label": "Fe", "properties": {"magmom": 4.317}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [2.975543, 1.7179337691940002, 12.10224080484]}, {"abc": [0.0, 0.0, 0.5], "label": "Fe", "properties": {"magmom": 4.345}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [0.0, 0.0, 7.312815]}, {"abc": [0.666667, 0.333333, 0.172532], "label": "Fe", "properties": {"magmom": 4.317}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [2.975543, -1.7179337691940002, 2.5233891951599996]}, {"abc": [0.0, 0.5, 0.0], "label": "Fe", "properties": {"magmom": 4.348}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [1.4877715, 2.5768955, 0.0]}, {"abc": [0.660939, 0.83047, 0.668525], "label": "Fe", "properties": {"magmom": 4.311}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [4.437751610087, 0.8737273420210001, 9.77759929575]}, {"abc": [0.339061, 0.16953, 0.331475], "label": "Fe", "properties": {"magmom": 4.311}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [1.513334389913, -0.8737273420210001, 4.84803070425]}, {"abc": [0.666667, 0.333333, 0.940035], "label": "O", "properties": {"magmom": 0.348}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.975543, -1.7179337691940002, 13.748604097049999]}, {"abc": [0.333333, 0.666667, 0.577343], "label": "O", "properties": {"magmom": 0.205}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.975543, 1.7179337691940002, 8.444005101090001]}, {"abc": [0.0, 0.0, 0.255634], "label": "O", "properties": {"magmom": 0.212}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 0.0, 3.7388082994199996]}, {"abc": [0.664665, 0.832332, 0.913368], "label": "O", "properties": {"magmom": 0.207}, "species": [{"element": "O", "occu": 1.0}], "xyz": [4.454378944370999, 0.8641206755969999, 13.35858242184]}, {"abc": [0.323724, 0.161862, 0.582283], "label": "O", "properties": {"magmom": 0.192}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.4448820231980002, -0.834202918842, 8.516255713289999]}, {"abc": [0.966714, 0.483357, 0.259716], "label": "O", "properties": {"magmom": 0.429}, "species": [{"element": "O", "occu": 1.0}], "xyz": [4.314748613553, -2.491120956387, 3.7985101210799996]}, {"abc": [0.167668, 0.832332, 0.913368], "label": "O", "properties": {"magmom": 0.207}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.975543, 3.4255393412239994, 13.35858242184]}, {"abc": [0.838138, 0.161862, 0.582283], "label": "O", "properties": {"magmom": 0.192}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.975543, -3.4853851623159997, 8.516255713289999]}, {"abc": [0.516643, 0.483357, 0.259716], "label": "O", "properties": {"magmom": 0.429}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.975543, -0.17154908722599993, 3.7985101210799996]}, {"abc": [0.167668, 0.335335, 0.913368], "label": "O", "properties": {"magmom": 0.207}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.4967070556289999, 0.8641206755969999, 13.35858242184]}, {"abc": [0.838138, 0.676276, 0.582283], "label": "O", "properties": {"magmom": 0.192}, "species": [{"element": "O", "occu": 1.0}], "xyz": [4.506203976802, -0.8342029188419997, 8.516255713289999]}, {"abc": [0.516643, 0.033286, 0.259716], "label": "O", "properties": {"magmom": 0.429}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.6363373864469999, -2.491120956387, 3.7985101210799996]}, {"abc": [0.033286, 0.516643, 0.740284], "label": "O", "properties": {"magmom": 0.429}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.6363373864469999, 2.491120956387, 10.82711987892]}, {"abc": [0.676276, 0.838138, 0.417717], "label": "O", "properties": {"magmom": 0.192}, "species": [{"element": "O", "occu": 1.0}], "xyz": [4.506203976802, 0.8342029188419997, 6.10937428671]}, {"abc": [0.335335, 0.167668, 0.086632], "label": "O", "properties": {"magmom": 0.207}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.4967070556289999, -0.8641206755969999, 1.26704757816]}, {"abc": [0.0, 0.0, 0.744366], "label": "O", "properties": {"magmom": 0.212}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 0.0, 10.886821700579999]}, {"abc": [0.666667, 0.333333, 0.422657], "label": "O", "properties": {"magmom": 0.205}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.975543, -1.7179337691940002, 6.18162489891]}, {"abc": [0.333333, 0.666667, 0.059965], "label": "O", "properties": {"magmom": 0.348}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.975543, 1.7179337691940002, 0.8770259029499999]}, {"abc": [0.483357, 0.516643, 0.740284], "label": "O", "properties": {"magmom": 0.429}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.975543, 0.17154908722599993, 10.82711987892]}, {"abc": [0.161862, 0.838138, 0.417717], "label": "O", "properties": {"magmom": 0.192}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.975543, 3.4853851623159997, 6.10937428671]}, {"abc": [0.832332, 0.167668, 0.086632], "label": "O", "properties": {"magmom": 0.207}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.975543, -3.4255393412239994, 1.26704757816]}, {"abc": [0.483357, 0.966714, 0.740284], "label": "O", "properties": {"magmom": 0.429}, "species": [{"element": "O", "occu": 1.0}], "xyz": [4.314748613553, 2.491120956387, 10.82711987892]}, {"abc": [0.161862, 0.323724, 0.417717], "label": "O", "properties": {"magmom": 0.192}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.4448820231980002, 0.834202918842, 6.10937428671]}, {"abc": [0.832332, 0.664665, 0.086632], "label": "O", "properties": {"magmom": 0.207}, "species": [{"element": "O", "occu": 1.0}], "xyz": [4.454378944370999, -0.8641206755969999, 1.26704757816]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Trigonal", "hall": "-P 3 2\"", "number": 164, "point_group": "-3m", "symbol": "P-3m1", "symprec": 0.1, "version": "2.7.0"}}}
{"cif": "# generated using pymatgen\ndata_Al15Fe9O32\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   5.85238555\n_cell_length_b   5.85238555\n_cell_length_c   19.30884358\n_cell_angle_alpha   81.63536319\n_cell_angle_beta   81.63536319\n_cell_angle_gamma   59.55940626\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   Al15Fe9O32\n_chemical_formula_sum   'Al15 Fe9 O32'\n_cell_volume   562.10836581\n_cell_formula_units_Z   1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n  1  'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n  Al  Al0  1  0.00000000  0.50000000  0.50000000  1.0\n  Al  Al1  1  0.24980100  0.24980100  0.24920500  1.0\n  Al  Al2  1  0.62722100  0.62722100  0.62569800  1.0\n  Al  Al3  1  0.37277900  0.37277900  0.37430200  1.0\n  Al  Al4  1  0.50000000  0.00000000  0.50000000  1.0\n  Al  Al5  1  0.25064000  0.74943900  0.24955200  1.0\n  Al  Al6  1  0.74943900  0.25064000  0.24955200  1.0\n  Al  Al7  1  0.12525700  0.12525700  0.12472700  1.0\n  Al  Al8  1  0.74936000  0.25056100  0.75044800  1.0\n  Al  Al9  1  0.50000000  0.00000000  0.00000000  1.0\n  Al  Al10  1  0.00000000  0.50000000  0.00000000  1.0\n  Al  Al11  1  0.75019900  0.75019900  0.75079500  1.0\n  Al  Al12  1  0.00000000  0.00000000  0.00000000  1.0\n  Al  Al13  1  0.87474300  0.87474300  0.87527300  1.0\n  Al  Al14  1  0.25056100  0.74936000  0.75044800  1.0\n  Fe  Fe15  1  0.96954800  0.96954800  0.59330100  1.0\n  Fe  Fe16  1  0.50000000  0.50000000  0.50000000  1.0\n  Fe  Fe17  1  0.03045200  0.03045200  0.40669900  1.0\n  Fe  Fe18  1  0.46851400  0.46851400  0.09304600  1.0\n  Fe  Fe19  1  0.71816700  0.71816700  0.34292600  1.0\n  Fe  Fe20  1  0.53148600  0.53148600  0.90695400  1.0\n  Fe  Fe21  1  0.78232500  0.78232500  0.15664700  1.0\n  Fe  Fe22  1  0.21767500  0.21767500  0.84335300  1.0\n  Fe  Fe23  1  0.28183300  0.28183300  0.65707400  1.0\n  O  O24  1  0.80079900  0.35724600  0.55995100  1.0\n  O  O25  1  0.79494000  0.79494000  0.55939900  1.0\n  O  O26  1  0.31421300  0.31421300  0.55081800  1.0\n  O  O27  1  0.20506000  0.20506000  0.44060100  1.0\n  O  O28  1  0.19920100  0.64275400  0.44004900  1.0\n  O  O29  1  0.64275400  0.19920100  0.44004900  1.0\n  O  O30  1  0.35724600  0.80079900  0.55995100  1.0\n  O  O31  1  0.10472500  0.54249500  0.30747800  1.0\n  O  O32  1  0.29229200  0.29229200  0.05904300  1.0\n  O  O33  1  0.54217500  0.54217500  0.30818600  1.0\n  O  O34  1  0.68578700  0.68578700  0.44918200  1.0\n  O  O35  1  0.43250000  0.43250000  0.19859700  1.0\n  O  O36  1  0.06719100  0.06719100  0.30049900  1.0\n  O  O37  1  0.39558100  0.95453900  0.19110000  1.0\n  O  O38  1  0.95453900  0.39558100  0.19110000  1.0\n  O  O39  1  0.70569100  0.14501900  0.94184000  1.0\n  O  O40  1  0.29430900  0.85498100  0.05816000  1.0\n  O  O41  1  0.54249500  0.10472500  0.30747800  1.0\n  O  O42  1  0.85498100  0.29430900  0.05816000  1.0\n  O  O43  1  0.18293800  0.18293800  0.94901200  1.0\n  O  O44  1  0.81706200  0.81706200  0.05098800  1.0\n  O  O45  1  0.95825700  0.95825700  0.19058500  1.0\n  O  O46  1  0.56750000  0.56750000  0.80140300  1.0\n  O  O47  1  0.70770800  0.70770800  0.94095700  1.0\n  O  O48  1  0.14501900  0.70569100  0.94184000  1.0\n  O  O49  1  0.89527500  0.45750500  0.69252200  1.0\n  O  O50  1  0.04546100  0.60441900  0.80890000  1.0\n  O  O51  1  0.60441900  0.04546100  0.80890000  1.0\n  O  O52  1  0.04174300  0.04174300  0.80941500  1.0\n  O  O53  1  0.93280900  0.93280900  0.69950100  1.0\n  O  O54  1  0.45782500  0.45782500  0.69181400  1.0\n  O  O55  1  0.45750500  0.89527500  0.69252200  1.0\n", "composition": {"Al": 15.0, "Fe": 9.0, "O": 32.0}, "description": "", "elements": ["Al", "Fe", "O"], "formula": "Al15Fe9O32", "identifiers": {"materials_project_id": "mp-765944"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 2.2085999999999997, "density": 4.1928175913732035, "energy_above_hull": 0.006927987321427409, "formation_energy_per_atom": -2.8178269978571433, "is_stable": false, "ordering": "FM", "theoretical": true, "total_magnetization": 37.1250697, "volume": 562.1083658143733}, "record_id": "mp-765944", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 5.852385545966705, "alpha": 81.6353631873208, "b": 5.852385545966705, "beta": 81.6353631873208, "c": 19.308843575354015, "gamma": 59.559406259102595, "matrix": [[2.906684, 5.079528, 0.0], [-2.906684, 5.079528, 0.0], [0.0, 3.236283, 19.035701]], "pbc": [true, true, true], "volume": 562.1083658143733}, "properties": {}, "sites": [{"abc": [0.0, 0.5, 0.5], "label": "Al", "properties": {"magmom": 0.008}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [-1.453342, 4.1579055, 9.5178505]}, {"abc": [0.249801, 0.249801, 0.249205], "label": "Al", "properties": {"magmom": 0.005}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [0.0, 3.344240252871, 4.743791867705]}, {"abc": [0.627221, 0.627221, 0.625698], "label": "Al", "properties": {"magmom": 0.007}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [0.0, 8.39690906391, 11.910600044297999]}, {"abc": [0.372779, 0.372779, 0.374302], "label": "Al", "properties": {"magmom": 0.007}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [0.0, 4.99842993609, 7.125100955702]}, {"abc": [0.5, 0.0, 0.5], "label": "Al", "properties": {"magmom": 0.009}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [1.453342, 4.1579055, 9.5178505]}, {"abc": [0.25064, 0.749439, 0.249552], "label": "Al", "properties": {"magmom": 0.005}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [-1.4498510725159999, 5.8875501779279995, 4.750397255952]}, {"abc": [0.749439, 0.25064, 0.249552], "label": "Al", "properties": {"magmom": 0.004}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [1.4498510725159999, 5.8875501779279995, 4.750397255952]}, {"abc": [0.125257, 0.125257, 0.124727], "label": "Al", "properties": {"magmom": 0.005}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [0.0, 1.6761447471330002, 2.374265878627]}, {"abc": [0.74936, 0.250561, 0.750448], "label": "Al", "properties": {"magmom": 0.005}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [1.449851072516, 7.5077888220719995, 14.285303744047999]}, {"abc": [0.5, 0.0, 0.0], "label": "Al", "properties": {"magmom": 0.005}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [1.453342, 2.539764, 0.0]}, {"abc": [0.0, 0.5, 0.0], "label": "Al", "properties": {"magmom": 0.006}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [-1.453342, 2.539764, 0.0]}, {"abc": [0.750199, 0.750199, 0.750795], "label": "Al", "properties": {"magmom": 0.005}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [0.0, 10.051098747128998, 14.291909132295]}, {"abc": [0.0, 0.0, 0.0], "label": "Al", "properties": {"magmom": 0.005}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [0.0, 0.0, 0.0]}, {"abc": [0.874743, 0.874743, 0.875273], "label": "Al", "properties": {"magmom": 0.005}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [0.0, 11.719194252867, 16.661435121373]}, {"abc": [0.250561, 0.74936, 0.750448], "label": "Al", "properties": {"magmom": 0.004}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [-1.449851072516, 7.5077888220719995, 14.285303744047999]}, {"abc": [0.969548, 0.969548, 0.593301], "label": "Fe", "properties": {"magmom": 3.749}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [0.0, 11.769782366870999, 11.293900439001]}, {"abc": [0.5, 0.5, 0.5], "label": "Fe", "properties": {"magmom": 4.354}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [0.0, 6.6976695, 9.5178505]}, {"abc": [0.030452, 0.030452, 0.406699], "label": "Fe", "properties": {"magmom": 3.749}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [0.0, 1.6255566331289997, 7.741800560999]}, {"abc": [0.468514, 0.468514, 0.093046], "label": "Fe", "properties": {"magmom": 3.739}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [0.0, 5.060783150801999, 1.771195835246]}, {"abc": [0.718167, 0.718167, 0.342926], "label": "Fe", "properties": {"magmom": 3.747}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [0.0, 8.40570435441, 6.527836801126]}, {"abc": [0.531486, 0.531486, 0.906954], "label": "Fe", "properties": {"magmom": 3.739}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [0.0, 8.334555849198, 17.264505164754]}, {"abc": [0.782325, 0.782325, 0.156647], "label": "Fe", "properties": {"magmom": 3.739}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [0.0, 8.454637508301, 2.981885454547]}, {"abc": [0.217675, 0.217675, 0.843353], "label": "Fe", "properties": {"magmom": 3.739}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [0.0, 4.940701491699, 16.053815545453]}, {"abc": [0.281833, 0.281833, 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13.182641727921999]}, {"abc": [0.045461, 0.604419, 0.8089], "label": "O", "properties": {"magmom": 0.028}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-1.624714275272, 5.91891297534, 15.397978538899999]}, {"abc": [0.604419, 0.045461, 0.8089], "label": "O", "properties": {"magmom": 0.023}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.624714275272, 5.91891297534, 15.397978538899999]}, {"abc": [0.041743, 0.041743, 0.809415], "label": "O", "properties": {"magmom": 0.025}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 3.0435654790529996, 15.407781924915]}, {"abc": [0.932809, 0.932809, 0.699501], "label": "O", "properties": {"magmom": 0.028}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 11.740242063087, 13.315491885201]}, {"abc": [0.457825, 0.457825, 0.691814], "label": "O", "properties": {"magmom": 0.025}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 6.889975700561999, 13.169164451614]}, {"abc": [0.457505, 0.895275, 0.692522], "label": "O", "properties": {"magmom": 0.03}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-1.2724590546799999, 9.112681063566, 13.182641727921999]}], "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_Al15Fe9O32\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   5.81336900\n_cell_length_b   5.85072851\n_cell_length_c   19.30884402\n_cell_angle_alpha   98.34049477\n_cell_angle_beta   90.05283041\n_cell_angle_gamma   119.75135302\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   Al15Fe9O32\n_chemical_formula_sum   'Al15 Fe9 O32'\n_cell_volume   562.10817467\n_cell_formula_units_Z   1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n  1  'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n  Al  Al0  1  0.50000000  0.50000000  0.00000000  1.0\n  Al  Al1  1  0.25272200  0.00256400  0.74920500  1.0\n  Al  Al2  1  0.12218700  0.49474000  0.12569800  1.0\n  Al  Al3  1  0.87781300  0.50526000  0.87430200  1.0\n  Al  Al4  1  0.00000000  0.50000000  0.00000000  1.0\n  Al  Al5  1  0.75145700  0.50139300  0.74955200  1.0\n  Al  Al6  1  0.25164300  0.50157600  0.74964600  1.0\n  Al  Al7  1  0.62544800  0.50060900  0.62472700  1.0\n  Al  Al8  1  0.24854300  0.49860700  0.25044800  1.0\n  Al  Al9  1  0.00000000  0.50000000  0.50000000  1.0\n  Al  Al10  1  0.50000000  0.50000000  0.50000000  1.0\n  Al  Al11  1  0.74727800  0.99743600  0.25079500  1.0\n  Al  Al12  1  0.00000000  0.00000000  0.50000000  1.0\n  Al  Al13  1  0.37455200  0.49939100  0.37527300  1.0\n  Al  Al14  1  0.74835700  0.49842400  0.25035400  1.0\n  Fe  Fe15  1  0.84385000  0.87487900  0.09330100  1.0\n  Fe  Fe16  1  0.50000000  0.00000000  0.00000000  1.0\n  Fe  Fe17  1  0.15615000  0.12512100  0.90669900  1.0\n  Fe  Fe18  1  0.34563100  0.87745600  0.59304600  1.0\n  Fe  Fe19  1  0.59615000  0.87839200  0.84292600  1.0\n  Fe  Fe20  1  0.65436900  0.12254400  0.40695400  1.0\n  Fe  Fe21  1  0.90452300  0.12263300  0.65664700  1.0\n  Fe  Fe22  1  0.09547700  0.87736700  0.34335300  1.0\n  Fe  Fe23  1  0.40385000  0.12160800  0.15707400  1.0\n  O  O24  1  0.52285200  0.72263000  0.05995100  1.0\n  O  O25  1  0.08637500  0.29189800  0.05939900  1.0\n  O  O26  1  0.58497000  0.27051500  0.05081800  1.0\n  O  O27  1  0.91362500  0.70810200  0.94060100  1.0\n  O  O28  1  0.47714800  0.27737000  0.94004900  1.0\n  O  O29  1  0.91949100  0.27679200  0.94004300  1.0\n  O  O30  1  0.08050900  0.72320800  0.05995700  1.0\n  O  O31  1  0.84255000  0.73840200  0.80747800  1.0\n  O  O32  1  0.58966500  0.29790800  0.55904300  1.0\n  O  O33  1  0.84233300  0.29985600  0.80818600  1.0\n  O  O34  1  0.41503000  0.72948500  0.94918200  1.0\n  O  O35  1  0.17138400  0.73838400  0.69859700  1.0\n  O  O36  1  0.33242300  0.26519700  0.80049900  1.0\n  O  O37  1  0.66326200  0.26825900  0.69110000  1.0\n  O  O38  1  0.22230700  0.26731400  0.69141400  1.0\n  O  O39  1  0.97130200  0.26618800  0.44184000  1.0\n  O  O40  1  0.02869800  0.73381200  0.55816000  1.0\n  O  O41  1  0.28032900  0.73731300  0.80787400  1.0\n  O  O42  1  0.58854800  0.73345200  0.55818800  1.0\n  O  O43  1  0.91987300  0.73667600  0.44901200  1.0\n  O  O44  1  0.08012700  0.26332400  0.55098800  1.0\n  O  O45  1  0.66144000  0.70289300  0.69058500  1.0\n  O  O46  1  0.82861600  0.26161600  0.30140300  1.0\n  O  O47  1  0.41033500  0.70209200  0.44095700  1.0\n  O  O48  1  0.41145200  0.26654800  0.44181200  1.0\n  O  O49  1  0.15745000  0.26159800  0.19252200  1.0\n  O  O50  1  0.77769300  0.73268600  0.30858600  1.0\n  O  O51  1  0.33673800  0.73174100  0.30890000  1.0\n  O  O52  1  0.33856000  0.29710700  0.30941500  1.0\n  O  O53  1  0.66757700  0.73480300  0.19950100  1.0\n  O  O54  1  0.15766700  0.70014400  0.19181400  1.0\n  O  O55  1  0.71967100  0.26268700  0.19212600  1.0\n", "composition": {"Al": 15.0, "Fe": 9.0, "O": 32.0}, "description": "", "elements": ["Al", "Fe", "O"], "formula": "Al15Fe9O32", "identifiers": {"materials_project_id": "mp-801915"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 1.2787999999999995, "density": 4.192819017135468, "energy_above_hull": 1.2201194548214271, "formation_energy_per_atom": -1.6046355303571431, "is_stable": false, "ordering": "FM", "theoretical": true, "total_magnetization": 37.0001274, "volume": 562.1081746702067}, "record_id": "mp-801915", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 5.813369, "alpha": 98.34049476933212, "b": 5.850728514709343, "beta": 90.05283041292839, "c": 19.308844024783696, "gamma": 119.75135302447535, "matrix": [[5.813369, 0.0, 0.0], [-2.903348, 5.079527, 0.0], [-0.017804, -3.236272, 19.035695]], "pbc": [true, true, true], "volume": 562.1081746702067}, "properties": {}, "sites": [{"abc": [0.5, 0.5, 0.0], "label": "Al", "properties": {"magmom": 0.019}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [1.4550105, 2.5397635, 0.0]}, {"abc": [0.252722, 0.002564, 0.749205], "label": "Al", "properties": {"magmom": 0.003}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [1.448383210326, -2.411607256532, 14.261637872475001]}, {"abc": [0.122187, 0.49474, 0.125698], "label": "Al", "properties": {"magmom": 0.004}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [-0.728322198709, 2.106252270124, 2.39274879011]}, {"abc": [0.877813, 0.50526, 0.874302], "label": "Al", "properties": {"magmom": 0.004}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [3.620539198709, -0.262997270124, 16.642946209890003]}, {"abc": [0.0, 0.5, 0.0], "label": "Al", "properties": {"magmom": 0.006}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [-1.451674, 2.5397635, 0.0]}, {"abc": [0.751457, 0.501393, 0.749552], "label": "Al", "properties": {"magmom": 0.006}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [2.899433441061, 0.1210851309669998, 14.26824325864]}, {"abc": [0.251643, 0.501576, 0.749646], "label": "Al", "properties": {"magmom": 0.007}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [-0.006702758564999951, 0.12171047483999997, 14.27003261397]}, {"abc": [0.625448, 0.500609, 0.624727], "label": "Al", "properties": {"magmom": 0.003}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [2.171395235872, 0.5210704341989993, 11.892112630265]}, {"abc": [0.248543, 0.498607, 0.250448], "label": "Al", "properties": {"magmom": 0.006}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [-0.007216441061000081, 1.7221698690329998, 4.76745174136]}, {"abc": [0.0, 0.5, 0.5], "label": "Al", "properties": {"magmom": 0.008}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [-1.4605759999999999, 0.9216274999999998, 9.5178475]}, {"abc": [0.5, 0.5, 0.5], "label": "Al", "properties": {"magmom": 0.006}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [1.4461085, 0.9216274999999998, 9.5178475]}, {"abc": [0.747278, 0.997436, 0.250795], "label": "Al", "properties": {"magmom": 0.003}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [1.4438337896740001, 4.254862256532, 4.774057127525]}, {"abc": [0.0, 0.0, 0.5], "label": "Al", "properties": {"magmom": 0.003}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [-0.008902, -1.618136, 9.5178475]}, {"abc": [0.374552, 0.499391, 0.375273], "label": "Al", "properties": {"magmom": 0.003}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [0.7208217641280001, 1.3221845658009994, 7.143582369735]}, {"abc": [0.748357, 0.498424, 0.250354], "label": "Al", "properties": {"magmom": 0.007}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [2.8989197585650004, 1.7215445251599997, 4.765662386030001]}, {"abc": [0.84385, 0.874879, 0.093301], "label": "Fe", "properties": {"magmom": 3.698}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [2.363872104754, 4.142024088361, 1.776049379195]}, {"abc": [0.5, 0.0, 0.0], "label": "Fe", "properties": {"magmom": 4.161}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [2.9066845, 0.0, 0.0]}, {"abc": [0.15615, 0.125121, 0.906699], "label": "Fe", "properties": {"magmom": 3.698}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [0.528344895246, -2.298769088361, 17.259645620805]}, {"abc": [0.345631, 0.877456, 0.593046], "label": "Fe", "properties": {"magmom": 3.691}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [-0.5488381728329998, 2.5378032788000002, 11.28904277697]}, {"abc": [0.59615, 0.878392, 0.842926], "label": "Fe", "properties": {"magmom": 3.697}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [0.9003548184299999, 1.7338780687119995, 16.04568224357]}, {"abc": [0.654369, 0.122544, 0.406954], "label": "Fe", "properties": {"magmom": 3.691}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [3.441055172833, -0.6945482787999999, 7.74665222303]}, {"abc": [0.904523, 0.122633, 0.656647], "label": "Fe", "properties": {"magmom": 3.692}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [4.8905887495149996, -1.5021706653930003, 12.499732014665]}, {"abc": [0.095477, 0.877367, 0.343353], "label": "Fe", "properties": {"magmom": 3.692}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [-1.9983717495149997, 3.345425665392999, 6.535962985335001]}, {"abc": [0.40385, 0.121608, 0.157074], "label": "Fe", "properties": {"magmom": 3.697}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [1.99186218157, 0.10937693128799986, 2.99001275643]}, {"abc": [0.522852, 0.72263, 0.059951], "label": "O", "properties": {"magmom": 0.143}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.9404178755440001, 3.4766008533379997, 1.141208950945]}, {"abc": [0.086375, 0.291898, 0.059399], "label": "O", "properties": {"magmom": 0.043}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-0.34640926692499996, 1.290472451718, 1.130701247305]}, {"abc": [0.58497, 0.270515, 0.050818], "label": "O", "properties": {"magmom": 0.208}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.6143425160379996, 1.209627375909, 0.9673559485100001]}, {"abc": [0.913625, 0.708102, 0.940601], "label": "O", "properties": {"magmom": 0.043}, "species": [{"element": "O", "occu": 1.0}], "xyz": [3.2386262669249994, 0.5527825482819995, 17.904993752695002]}, {"abc": [0.477148, 0.27737, 0.940049], "label": "O", "properties": {"magmom": 0.143}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.951799124456, -1.633345853338, 17.894486049055]}, {"abc": [0.919491, 0.276792, 0.940043], "label": "O", "properties": {"magmom": 0.065}, "species": [{"element": "O", "occu": 1.0}], "xyz": [4.524980449990999, -1.636262402312, 17.894371834885]}, {"abc": [0.080509, 0.723208, 0.059957], "label": "O", "properties": {"magmom": 0.065}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-1.6327634499909998, 3.4795174023119997, 1.141323165115]}, {"abc": [0.84255, 0.738402, 0.807478], "label": "O", "properties": {"magmom": 0.028}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.739839742742, 1.1375144538379995, 15.37090492721]}, {"abc": [0.589665, 0.297908, 0.559043], 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[{"element": "O", "occu": 1.0}], "xyz": [0.3391605661709996, 2.13923847818, 8.393922960115]}, {"abc": [0.411452, 0.266548, 0.441812], "label": "O", "properties": {"magmom": 0.027}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.6101746782360002, -0.07588604206800009, 8.41019847934]}, {"abc": [0.15745, 0.261598, 0.192522], "label": "O", "properties": {"magmom": 0.028}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.15237725725800003, 0.7057405461619999, 3.6647900727900002]}, {"abc": [0.777693, 0.732686, 0.308586], "label": "O", "properties": {"magmom": 0.075}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.388279879845, 2.7230300881299994, 5.874148977270001]}, {"abc": [0.336738, 0.731741, 0.3089], "label": "O", "properties": {"magmom": 0.027}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-0.1724161741460002, 2.717213745707, 5.8801261855]}, {"abc": [0.33856, 0.297107, 0.309415], "label": "O", "properties": {"magmom": 0.031}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.1000603697440001, 0.5078119275089998, 5.889929568425]}, {"abc": [0.667577, 0.734803, 0.199501], "label": "O", "properties": {"magmom": 0.038}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.7439307006649996, 3.0868121779089996, 3.7976401881950004]}, {"abc": [0.157667, 0.700144, 0.191814], "label": "O", "properties": {"magmom": 0.032}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-1.1196002884450003, 2.9356380744799995, 3.6513128007300004]}, {"abc": [0.719671, 0.262687, 0.192126], "label": "O", "properties": {"magmom": 0.078}, "species": [{"element": "O", "occu": 1.0}], "xyz": [3.4176206942189995, 0.7125537147769999, 3.65725193757]}], "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_Al2(FeO3)3\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   5.49300870\n_cell_length_b   5.49300870\n_cell_length_c   15.07786207\n_cell_angle_alpha   88.90246737\n_cell_angle_beta   88.90246737\n_cell_angle_gamma   121.13535192\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   Al2(FeO3)3\n_chemical_formula_sum   'Al4 Fe6 O18'\n_cell_volume   389.11470631\n_cell_formula_units_Z   2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n  1  'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n  Al  Al0  1  0.66668300  0.99435600  0.19162700  1.0\n  Al  Al1  1  0.33331700  0.00564400  0.80837300  1.0\n  Al  Al2  1  0.00564400  0.33331700  0.80837300  1.0\n  Al  Al3  1  0.99435600  0.66668300  0.19162700  1.0\n  Fe  Fe4  1  0.66105000  0.33895000  0.00000000  1.0\n  Fe  Fe5  1  0.33895000  0.66105000  0.00000000  1.0\n  Fe  Fe6  1  0.00000000  0.00000000  0.50000000  1.0\n  Fe  Fe7  1  0.66666300  0.33333700  0.50000000  1.0\n  Fe  Fe8  1  0.33333700  0.66666300  0.50000000  1.0\n  Fe  Fe9  1  0.00000000  0.00000000  0.00000000  1.0\n  O  O10  1  0.67329000  0.67329000  0.55908000  1.0\n  O  O11  1  0.32671000  0.32671000  0.44092000  1.0\n  O  O12  1  0.66012200  0.99336100  0.44104200  1.0\n  O  O13  1  0.33987800  0.00663900  0.55895800  1.0\n  O  O14  1  0.00663900  0.33987800  0.55895800  1.0\n  O  O15  1  0.99336100  0.66012200  0.44104200  1.0\n  O  O16  1  0.82967000  0.82967000  0.23396900  1.0\n  O  O17  1  0.17033000  0.17033000  0.76603100  1.0\n  O  O18  1  0.32636300  0.82468700  0.23250800  1.0\n  O  O19  1  0.67363700  0.17531300  0.76749200  1.0\n  O  O20  1  0.17531300  0.67363700  0.76749200  1.0\n  O  O21  1  0.82468700  0.32636300  0.23250800  1.0\n  O  O22  1  0.66219900  0.99784900  0.06897600  1.0\n  O  O23  1  0.33780100  0.00215100  0.93102400  1.0\n  O  O24  1  0.00215100  0.33780100  0.93102400  1.0\n  O  O25  1  0.99784900  0.66219900  0.06897600  1.0\n  O  O26  1  0.31290300  0.31290300  0.06010300  1.0\n  O  O27  1  0.68709700  0.68709700  0.93989700  1.0\n", "composition": {"Al": 4.0, "Fe": 6.0, "O": 18.0}, "description": "", "elements": ["Al", "Fe", "O"], "formula": "Al2(FeO3)3", "identifiers": {"materials_project_id": "mp-1214939"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 3.1194650834264017, "energy_above_hull": 0.28600050624999884, "formation_energy_per_atom": -1.8522809357142864, "is_stable": false, "ordering": "FM", "theoretical": true, "total_magnetization": 28.0011914, "volume": 389.1147063124902}, "record_id": "mp-1214939", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 5.493008699120455, "alpha": 88.9024673744725, "b": 5.493008699120455, "beta": 88.9024673744725, "c": 15.07786207444046, "gamma": 121.13535191662498, "matrix": [[4.784063, 2.699238, 0.0], [-4.784063, 2.699238, 0.0], [0.0, 0.587729, 15.066403]], "pbc": [true, true, true], "volume": 389.1147063124902}, "properties": {}, "sites": [{"abc": [0.666683, 0.994356, 0.191627], "label": "Al", "properties": {"magmom": -0.005}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [-1.567608275399, 4.5961643333649995, 2.8871296076809996]}, {"abc": [0.333317, 0.005644, 0.808373], "label": "Al", "properties": {"magmom": -0.005}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [1.567608275399, 1.3900406666349998, 12.179273392318999]}, {"abc": [0.005644, 0.333317, 0.808373], "label": "Al", "properties": {"magmom": -0.005}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [-1.567608275399, 1.3900406666349998, 12.179273392318999]}, {"abc": [0.994356, 0.666683, 0.191627], "label": "Al", "properties": {"magmom": -0.005}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [1.567608275399, 4.5961643333649995, 2.8871296076809996]}, {"abc": [0.66105, 0.33895, 0.0], "label": "Fe", "properties": {"magmom": 4.34}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [1.5409466923000004, 2.699238, 0.0]}, {"abc": [0.33895, 0.66105, 0.0], "label": "Fe", "properties": {"magmom": 4.34}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [-1.5409466923000004, 2.699238, 0.0]}, {"abc": [0.0, 0.0, 0.5], "label": "Fe", "properties": {"magmom": 4.047}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [0.0, 0.2938645, 7.5332015]}, {"abc": [0.666663, 0.333337, 0.5], "label": "Fe", "properties": {"magmom": 4.053}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [1.594652583538, 2.9931025, 7.5332015]}, {"abc": [0.333337, 0.666663, 0.5], "label": "Fe", "properties": {"magmom": 4.053}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [-1.594652583538, 2.9931025, 7.5332015]}, {"abc": [0.0, 0.0, 0.0], "label": "Fe", "properties": {"magmom": 4.186}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [0.0, 0.0, 0.0]}, {"abc": [0.67329, 0.67329, 0.55908], "label": "O", "properties": {"magmom": -0.065}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 3.96332743536, 8.42332458924]}, {"abc": [0.32671, 0.32671, 0.44092], "label": "O", "properties": {"magmom": -0.065}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 2.02287756464, 6.643078410759999]}, {"abc": [0.660122, 0.993361, 0.441042], "label": "O", "properties": {"magmom": -0.068}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-1.5942363700570001, 4.722357319572, 6.644916511926]}, {"abc": [0.339878, 0.006639, 0.558958], "label": "O", "properties": {"magmom": -0.068}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.594236370057, 1.2638476804279999, 8.421486488073999]}, {"abc": [0.006639, 0.339878, 0.558958], "label": "O", "properties": {"magmom": -0.068}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-1.594236370057, 1.2638476804279999, 8.421486488073999]}, {"abc": [0.993361, 0.660122, 0.441042], "label": "O", "properties": {"magmom": -0.068}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.5942363700570001, 4.722357319572, 6.644916511926]}, {"abc": [0.82967, 0.82967, 0.233969], "label": "O", "properties": {"magmom": 0.231}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 4.616463949321, 3.525071243507]}, {"abc": [0.17033, 0.17033, 0.766031], "label": "O", "properties": {"magmom": 0.231}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 1.369741050679, 11.541331756493]}, {"abc": [0.326363, 0.824687, 0.232508], "label": "O", "properties": {"magmom": 0.267}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-2.384013410412, 3.243609594232, 3.5030592287239997]}, {"abc": [0.673637, 0.175313, 0.767492], "label": "O", "properties": {"magmom": 0.267}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.384013410412, 2.7425954057679998, 11.563343771276]}, {"abc": [0.175313, 0.673637, 0.767492], "label": "O", "properties": {"magmom": 0.267}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-2.384013410412, 2.7425954057679998, 11.563343771276]}, {"abc": [0.824687, 0.326363, 0.232508], "label": "O", "properties": {"magmom": 0.267}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.384013410412, 3.243609594232, 3.5030592287239997]}, {"abc": [0.662199, 0.997849, 0.068976], "label": "O", "properties": {"magmom": 0.18}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-1.6057707459499997, 4.521403838927999, 1.039220213328]}, {"abc": [0.337801, 0.002151, 0.931024], "label": "O", "properties": {"magmom": 0.18}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.60577074595, 1.4648011610719998, 14.027182786671998]}, {"abc": [0.002151, 0.337801, 0.931024], "label": "O", "properties": {"magmom": 0.18}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-1.60577074595, 1.4648011610719998, 14.027182786671998]}, {"abc": [0.997849, 0.662199, 0.068976], "label": "O", "properties": {"magmom": 0.18}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.6057707459499997, 4.521403838927999, 1.039220213328]}, {"abc": [0.312903, 0.312903, 0.060103], "label": "O", "properties": {"magmom": 0.223}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 1.7245236119149998, 0.9055360195089999]}, {"abc": [0.687097, 0.687097, 0.939897], "label": "O", "properties": {"magmom": 0.223}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 4.261681388085, 14.160866980490999]}], "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_Al2(FeO3)3\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   8.55695000\n_cell_length_b   9.28184800\n_cell_length_c   15.16066300\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   Al2(FeO3)3\n_chemical_formula_sum   'Al16 Fe24 O72'\n_cell_volume   1204.12518645\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  Al  Al0  1  0.33476000  0.30022900  0.78050100  1.0\n  Al  Al1  1  0.33519600  0.30312500  0.10780000  1.0\n  Al  Al2  1  0.66480400  0.80312500  0.89220000  1.0\n  Al  Al3  1  0.66524000  0.80022900  0.21949900  1.0\n  Al  Al4  1  0.83476000  0.80022900  0.71949900  1.0\n  Al  Al5  1  0.83519600  0.80312500  0.39220000  1.0\n  Al  Al6  1  0.16524000  0.30022900  0.28050100  1.0\n  Al  Al7  1  0.16480400  0.30312500  0.60780000  1.0\n  Al  Al8  1  0.33889700  0.99490200  0.89088900  1.0\n  Al  Al9  1  0.34271100  0.99790900  0.56392700  1.0\n  Al  Al10  1  0.66110300  0.49490200  0.10911100  1.0\n  Al  Al11  1  0.65728900  0.49790900  0.43607300  1.0\n  Al  Al12  1  0.84271100  0.49790900  0.93607300  1.0\n  Al  Al13  1  0.83889700  0.49490200  0.60911100  1.0\n  Al  Al14  1  0.15728900  0.99790900  0.06392700  1.0\n  Al  Al15  1  0.16110300  0.99490200  0.39088900  1.0\n  Fe  Fe16  1  0.48970600  0.80056200  0.72042300  1.0\n  Fe  Fe17  1  0.48578800  0.80393300  0.05469800  1.0\n  Fe  Fe18  1  0.48070600  0.80320200  0.39200300  1.0\n  Fe  Fe19  1  0.51421200  0.30393300  0.94530200  1.0\n  Fe  Fe20  1  0.51029400  0.30056200  0.27957700  1.0\n  Fe  Fe21  1  0.51929400  0.30320200  0.60799700  1.0\n  Fe  Fe22  1  0.98970600  0.30056200  0.77957700  1.0\n  Fe  Fe23  1  0.98070600  0.30320200  0.10799700  1.0\n  Fe  Fe24  1  0.98578800  0.30393300  0.44530200  1.0\n  Fe  Fe25  1  0.01929400  0.80320200  0.89200300  1.0\n  Fe  Fe26  1  0.01029400  0.80056200  0.22042300  1.0\n  Fe  Fe27  1  0.01421200  0.80393300  0.55469800  1.0\n  Fe  Fe28  1  0.34730800  0.56952900  0.89500300  1.0\n  Fe  Fe29  1  0.34808000  0.58589800  0.22622400  1.0\n  Fe  Fe30  1  0.34649200  0.57213100  0.55946900  1.0\n  Fe  Fe31  1  0.65192000  0.08589800  0.77377600  1.0\n  Fe  Fe32  1  0.65269200  0.06952900  0.10499700  1.0\n  Fe  Fe33  1  0.65350800  0.07213100  0.44053100  1.0\n  Fe  Fe34  1  0.84649200  0.07213100  0.94053100  1.0\n  Fe  Fe35  1  0.84808000  0.08589800  0.27377600  1.0\n  Fe  Fe36  1  0.84730800  0.06952900  0.60499700  1.0\n  Fe  Fe37  1  0.15192000  0.58589800  0.72622400  1.0\n  Fe  Fe38  1  0.15350800  0.57213100  0.05946900  1.0\n  Fe  Fe39  1  0.15269200  0.56952900  0.39500300  1.0\n  O  O40  1  0.32657600  0.94265600  0.00422300  1.0\n  O  O41  1  0.33539500  0.92477100  0.34234100  1.0\n  O  O42  1  0.35333800  0.92404000  0.67082900  1.0\n  O  O43  1  0.66460500  0.42477100  0.65765900  1.0\n  O  O44  1  0.67342400  0.44265600  0.99577700  1.0\n  O  O45  1  0.64666200  0.42404000  0.32917100  1.0\n  O  O46  1  0.85333800  0.42404000  0.82917100  1.0\n  O  O47  1  0.83539500  0.42477100  0.15765900  1.0\n  O  O48  1  0.82657600  0.44265600  0.49577700  1.0\n  O  O49  1  0.16460500  0.92477100  0.84234100  1.0\n  O  O50  1  0.14666200  0.92404000  0.17082900  1.0\n  O  O51  1  0.17342400  0.94265600  0.50422300  1.0\n  O  O52  1  0.33607100  0.67515000  0.78282300  1.0\n  O  O53  1  0.32439800  0.67836800  0.11072600  1.0\n  O  O54  1  0.32984700  0.66930800  0.44734000  1.0\n  O  O55  1  0.67560200  0.17836800  0.88927400  1.0\n  O  O56  1  0.66392900  0.17515000  0.21717700  1.0\n  O  O57  1  0.67015300  0.16930800  0.55266000  1.0\n  O  O58  1  0.83607100  0.17515000  0.71717700  1.0\n  O  O59  1  0.82984700  0.16930800  0.05266000  1.0\n  O  O60  1  0.82439800  0.17836800  0.38927400  1.0\n  O  O61  1  0.17015300  0.66930800  0.94734000  1.0\n  O  O62  1  0.16392900  0.67515000  0.28282300  1.0\n  O  O63  1  0.17560200  0.67836800  0.61072600  1.0\n  O  O64  1  0.35172900  0.18393500  0.87842500  1.0\n  O  O65  1  0.33478900  0.21427900  0.22135700  1.0\n  O  O66  1  0.33654800  0.19035700  0.56942500  1.0\n  O  O67  1  0.66521100  0.71427900  0.77864300  1.0\n  O  O68  1  0.64827100  0.68393500  0.12157500  1.0\n  O  O69  1  0.66345200  0.69035700  0.43057500  1.0\n  O  O70  1  0.83654800  0.69035700  0.93057500  1.0\n  O  O71  1  0.83478900  0.71427900  0.27864300  1.0\n  O  O72  1  0.85172900  0.68393500  0.62157500  1.0\n  O  O73  1  0.16521100  0.21427900  0.72135700  1.0\n  O  O74  1  0.16345200  0.19035700  0.06942500  1.0\n  O  O75  1  0.14827100  0.18393500  0.37842500  1.0\n  O  O76  1  0.49409000  0.20643900  0.72100000  1.0\n  O  O77  1  0.49492700  0.20187000  0.05450500  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0.121575], "label": "O", "properties": {"magmom": -0.043}, "species": [{"element": "O", "occu": 1.0}], "xyz": [5.54722253345, 6.3481807118799995, 1.843157604225]}, {"abc": [0.663452, 0.690357, 0.430575], "label": "O", "properties": {"magmom": -0.056}, "species": [{"element": "O", "occu": 1.0}], "xyz": [5.6771255914, 6.4077887397360005, 6.527802471225]}, {"abc": [0.836548, 0.690357, 0.930575], "label": "O", "properties": {"magmom": -0.056}, "species": [{"element": "O", "occu": 1.0}], "xyz": [7.1582994086000005, 6.4077887397360005, 14.108133971225]}, {"abc": [0.834789, 0.714279, 0.278643], "label": "O", "properties": {"magmom": -0.121}, "species": [{"element": "O", "occu": 1.0}], "xyz": [7.143247733550001, 6.629829107592, 4.224412620309]}, {"abc": [0.851729, 0.683935, 0.621575], "label": "O", "properties": {"magmom": -0.043}, "species": [{"element": "O", "occu": 1.0}], "xyz": [7.2882024665500005, 6.3481807118799995, 9.423489104225]}, {"abc": [0.165211, 0.214279, 0.721357], "label": "O", "properties": {"magmom": -0.121}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.41370226645, 1.988905107592, 10.936250379691]}, {"abc": [0.163452, 0.190357, 0.069425], "label": "O", "properties": {"magmom": -0.056}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.3986505914, 1.766864739736, 1.052529028775]}, {"abc": [0.148271, 0.183935, 0.378425], "label": "O", "properties": {"magmom": -0.043}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.26874753345, 1.70725671188, 5.737173895775]}, {"abc": [0.49409, 0.206439, 0.721], "label": "O", "properties": {"magmom": 0.029}, "species": [{"element": "O", "occu": 1.0}], "xyz": [4.2279034255, 1.9161354192720002, 10.930838023]}, {"abc": [0.494927, 0.20187, 0.054505], "label": "O", "properties": {"magmom": 0.077}, "species": [{"element": "O", "occu": 1.0}], "xyz": [4.235065592650001, 1.8737266557599999, 0.826331936815]}, {"abc": [0.501811, 0.186165, 0.381535], "label": "O", "properties": {"magmom": -0.264}, "species": [{"element": "O", "occu": 1.0}], "xyz": [4.29397163645, 1.72795523292, 5.784323557705]}, {"abc": [0.505073, 0.70187, 0.945495], "label": "O", "properties": {"magmom": 0.077}, "species": [{"element": "O", "occu": 1.0}], "xyz": [4.32188440735, 6.51465065576, 14.334331063185]}, {"abc": [0.50591, 0.706439, 0.279], "label": "O", "properties": {"magmom": 0.029}, "species": [{"element": "O", "occu": 1.0}], "xyz": [4.3290465745, 6.557059419272001, 4.229824977000001]}, {"abc": [0.498189, 0.686165, 0.618465], "label": "O", "properties": {"magmom": -0.264}, "species": [{"element": "O", "occu": 1.0}], "xyz": [4.26297836355, 6.36887923292, 9.376339442295]}, {"abc": [0.99409, 0.706439, 0.779], "label": "O", "properties": {"magmom": 0.029}, "species": [{"element": "O", "occu": 1.0}], "xyz": [8.506378425500001, 6.557059419272001, 11.810156477]}, {"abc": [0.001811, 0.686165, 0.118465], "label": "O", "properties": {"magmom": -0.264}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.01549663645, 6.36887923292, 1.796007942295]}, {"abc": [0.994927, 0.70187, 0.445495], "label": "O", "properties": {"magmom": 0.077}, "species": [{"element": "O", "occu": 1.0}], "xyz": [8.513540592650001, 6.51465065576, 6.753999563184999]}, {"abc": [0.998189, 0.186165, 0.881535], "label": "O", "properties": {"magmom": -0.264}, "species": [{"element": "O", "occu": 1.0}], "xyz": [8.54145336355, 1.72795523292, 13.364655057704999]}, {"abc": [0.00591, 0.206439, 0.221], "label": "O", "properties": {"magmom": 0.029}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.05057157450000001, 1.9161354192720002, 3.350506523]}, {"abc": [0.005073, 0.20187, 0.554505], "label": "O", "properties": {"magmom": 0.077}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.043409407350000005, 1.8737266557599999, 8.406663436815]}, {"abc": [0.340469, 0.433299, 0.002326], "label": "O", "properties": {"magmom": 0.044}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.9133762095500004, 4.021815456552, 0.035263702138]}, {"abc": [0.318355, 0.435021, 0.318193], "label": "O", "properties": {"magmom": 0.01}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.72414781725, 4.037798798808, 4.824016841959]}, {"abc": [0.320759, 0.428135, 0.655962], "label": "O", "properties": {"magmom": 0.107}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.7447187250500003, 3.97388399348, 9.944818822806]}, {"abc": [0.681645, 0.935021, 0.681807], "label": "O", "properties": {"magmom": 0.01}, "species": [{"element": "O", "occu": 1.0}], "xyz": [5.83280218275, 8.678722798808, 10.336646158041]}, {"abc": [0.659531, 0.933299, 0.997674], "label": "O", "properties": {"magmom": 0.044}, "species": [{"element": "O", "occu": 1.0}], "xyz": [5.6435737904500005, 8.662739456552, 15.125399297861998]}, {"abc": [0.679241, 0.928135, 0.344038], "label": "O", "properties": {"magmom": 0.107}, "species": [{"element": "O", "occu": 1.0}], "xyz": [5.81223127495, 8.614807993480001, 5.215844177194]}, {"abc": [0.820759, 0.928135, 0.844038], "label": "O", "properties": {"magmom": 0.107}, "species": [{"element": "O", "occu": 1.0}], "xyz": [7.0231937250500005, 8.614807993480001, 12.796175677193999]}, {"abc": [0.818355, 0.935021, 0.181807], "label": "O", "properties": {"magmom": 0.01}, "species": [{"element": "O", "occu": 1.0}], "xyz": [7.002622817250001, 8.678722798808, 2.756314658041]}, {"abc": [0.840469, 0.933299, 0.497674], "label": "O", "properties": {"magmom": 0.044}, "species": [{"element": "O", "occu": 1.0}], "xyz": [7.19185120955, 8.662739456552, 7.545067797862]}, {"abc": [0.181645, 0.435021, 0.818193], "label": "O", "properties": {"magmom": 0.01}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.55432718275, 4.037798798808, 12.404348341958999]}, {"abc": [0.179241, 0.428135, 0.155962], "label": "O", "properties": {"magmom": 0.107}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.5337562749500002, 3.97388399348, 2.3644873228059997]}, {"abc": [0.159531, 0.433299, 0.502326], "label": "O", "properties": {"magmom": 0.044}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.36509879045, 4.021815456552, 7.6155952021380005]}, {"abc": [0.998578, 0.443242, 0.010117], "label": "O", "properties": {"magmom": -0.03}, "species": [{"element": "O", "occu": 1.0}], "xyz": [8.544782017100001, 4.114104871216, 0.15338042757099998]}, {"abc": [0.022424, 0.424226, 0.343071], "label": "O", "properties": {"magmom": -0.06}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.1918810468, 3.937601249648, 5.201183816073]}, {"abc": [0.008844, 0.428684, 0.667571], "label": "O", "properties": {"magmom": 0.053}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0756776658, 3.9789797280320003, 10.120818959573]}, {"abc": [0.508844, 0.928684, 0.832429], "label": "O", "properties": {"magmom": 0.053}, "species": [{"element": "O", "occu": 1.0}], "xyz": [4.3541526658, 8.619903728032, 12.620175540426999]}, {"abc": [0.522424, 0.924226, 0.156929], "label": "O", "properties": {"magmom": -0.06}, "species": [{"element": "O", "occu": 1.0}], "xyz": [4.4703560468, 8.578525249648001, 2.379147683927]}, {"abc": [0.498578, 0.943242, 0.489883], "label": "O", "properties": {"magmom": -0.03}, "species": [{"element": "O", "occu": 1.0}], "xyz": [4.266307017100001, 8.755028871216, 7.4269510724289995]}, {"abc": [0.977576, 0.924226, 0.656929], "label": "O", "properties": {"magmom": -0.06}, "species": [{"element": "O", "occu": 1.0}], "xyz": [8.3650689532, 8.578525249648001, 9.959479183927]}, {"abc": [0.001422, 0.943242, 0.989883], "label": "O", "properties": {"magmom": -0.03}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0121679829, 8.755028871216, 15.007282572428998]}, {"abc": [0.991156, 0.928684, 0.332429], "label": "O", "properties": {"magmom": 0.053}, "species": [{"element": "O", "occu": 1.0}], "xyz": [8.481272334200002, 8.619903728032, 5.039844040426999]}, {"abc": [0.477576, 0.424226, 0.843071], "label": "O", "properties": {"magmom": -0.06}, "species": [{"element": "O", "occu": 1.0}], "xyz": [4.0865939532, 3.937601249648, 12.781515316073]}, {"abc": [0.491156, 0.428684, 0.167571], "label": "O", "properties": {"magmom": 0.053}, "species": [{"element": "O", "occu": 1.0}], "xyz": [4.2027973342000005, 3.9789797280320003, 2.540487459573]}, {"abc": [0.501422, 0.443242, 0.510117], "label": "O", "properties": {"magmom": -0.03}, "species": [{"element": "O", "occu": 1.0}], "xyz": [4.290642982900001, 4.114104871216, 7.733711927571]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Orthorhombic", "hall": "P 2c -2n", "number": 33, "point_group": "mm2", "symbol": "Pna2_1", "symprec": 0.1, "version": "2.7.0"}}}
{"cif": "# generated using pymatgen\ndata_Al2Fe2O7\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   6.58518504\n_cell_length_b   6.58518504\n_cell_length_c   6.58518504\n_cell_angle_alpha   60.00000000\n_cell_angle_beta   60.00000000\n_cell_angle_gamma   60.00000000\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   Al2Fe2O7\n_chemical_formula_sum   'Al4 Fe4 O14'\n_cell_volume   201.92447001\n_cell_formula_units_Z   2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n  1  'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n  Al  Al0  1  0.12500000  0.12500000  0.62500000  1.0\n  Al  Al1  1  0.12500000  0.62500000  0.12500000  1.0\n  Al  Al2  1  0.62500000  0.12500000  0.12500000  1.0\n  Al  Al3  1  0.12500000  0.12500000  0.12500000  1.0\n  Fe  Fe4  1  0.62500000  0.62500000  0.12500000  1.0\n  Fe  Fe5  1  0.62500000  0.12500000  0.62500000  1.0\n  Fe  Fe6  1  0.12500000  0.62500000  0.62500000  1.0\n  Fe  Fe7  1  0.62500000  0.62500000  0.62500000  1.0\n  O  O8  1  0.25000000  0.25000000  0.25000000  1.0\n  O  O9  1  0.00000000  0.00000000  0.00000000  1.0\n  O  O10  1  0.52991200  0.97008800  0.52991200  1.0\n  O  O11  1  0.27991200  0.72008800  0.27991200  1.0\n  O  O12  1  0.52991200  0.52991200  0.97008800  1.0\n  O  O13  1  0.97008800  0.52991200  0.52991200  1.0\n  O  O14  1  0.52991200  0.97008800  0.97008800  1.0\n  O  O15  1  0.97008800  0.97008800  0.52991200  1.0\n  O  O16  1  0.97008800  0.52991200  0.97008800  1.0\n  O  O17  1  0.72008800  0.27991200  0.27991200  1.0\n  O  O18  1  0.27991200  0.72008800  0.72008800  1.0\n  O  O19  1  0.72008800  0.27991200  0.72008800  1.0\n  O  O20  1  0.27991200  0.27991200  0.72008800  1.0\n  O  O21  1  0.72008800  0.72008800  0.27991200  1.0\n", "composition": {"Al": 4.0, "Fe": 4.0, "O": 14.0}, "description": "", "elements": ["Al", "Fe", "O"], "formula": "Al2Fe2O7", "identifiers": {"materials_project_id": "mp-1258020"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 1.0733999999999995, "density": 4.566527355586426, "energy_above_hull": 0.4161552027272739, "formation_energy_per_atom": -1.9173185977272724, "is_stable": false, "ordering": "FM", "theoretical": true, "total_magnetization": 8.0466608, "volume": 201.9244700103913}, "record_id": "mp-1258020", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 6.585185044027389, "alpha": 59.99999999999999, "b": 6.585185044027389, "beta": 59.99999999999999, "c": 6.585185044027389, "gamma": 59.99999999999999, "matrix": [[0.0, 4.656429, 4.656429], [4.656429, 0.0, 4.656429], [4.656429, 4.656429, 0.0]], "pbc": [true, true, true], "volume": 201.9244700103913}, "properties": {}, "sites": [{"abc": [0.125, 0.125, 0.625], "label": "Al", "properties": {"magmom": -0.016}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [3.49232175, 3.49232175, 1.16410725]}, {"abc": [0.125, 0.625, 0.125], "label": "Al", "properties": {"magmom": -0.016}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [3.49232175, 1.16410725, 3.49232175]}, {"abc": [0.625, 0.125, 0.125], "label": "Al", "properties": {"magmom": -0.016}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [1.16410725, 3.49232175, 3.49232175]}, {"abc": [0.125, 0.125, 0.125], "label": "Al", "properties": {"magmom": -0.016}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [1.16410725, 1.16410725, 1.16410725]}, {"abc": [0.625, 0.625, 0.125], "label": "Fe", "properties": {"magmom": -2.299}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [3.49232175, 3.49232175, 5.82053625]}, {"abc": [0.625, 0.125, 0.625], "label": "Fe", "properties": {"magmom": -2.294}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [3.49232175, 5.82053625, 3.49232175]}, {"abc": [0.125, 0.625, 0.625], "label": "Fe", "properties": {"magmom": -2.291}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [5.82053625, 3.49232175, 3.49232175]}, {"abc": [0.625, 0.625, 0.625], "label": "Fe", "properties": {"magmom": -2.299}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [5.82053625, 5.82053625, 5.82053625]}, {"abc": [0.25, 0.25, 0.25], "label": "O", "properties": {"magmom": 0.011}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.3282145, 2.3282145, 2.3282145]}, {"abc": [0.0, 0.0, 0.0], "label": "O", "properties": {"magmom": 0.011}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 0.0, 0.0]}, {"abc": [0.529912, 0.970088, 0.529912], "label": "O", "properties": {"magmom": 0.104}, "species": [{"element": "O", "occu": 1.0}], "xyz": [6.984643500000001, 4.934995208496001, 6.984643500000001]}, {"abc": [0.279912, 0.720088, 0.279912], "label": "O", "properties": {"magmom": 0.101}, "species": [{"element": "O", "occu": 1.0}], "xyz": [4.656429, 2.606780708496, 4.656429]}, {"abc": [0.529912, 0.529912, 0.970088], "label": "O", "properties": {"magmom": 0.104}, "species": [{"element": "O", "occu": 1.0}], "xyz": [6.984643500000001, 6.984643500000001, 4.934995208496001]}, {"abc": [0.970088, 0.529912, 0.529912], "label": "O", "properties": {"magmom": 0.101}, "species": [{"element": "O", "occu": 1.0}], "xyz": [4.934995208496001, 6.984643500000001, 6.984643500000001]}, {"abc": [0.529912, 0.970088, 0.970088], "label": "O", "properties": {"magmom": 0.104}, "species": [{"element": "O", "occu": 1.0}], "xyz": [9.034291791504, 6.984643500000001, 6.984643500000001]}, {"abc": [0.970088, 0.970088, 0.529912], "label": "O", "properties": {"magmom": 0.103}, "species": [{"element": "O", "occu": 1.0}], "xyz": [6.984643500000001, 6.984643500000001, 9.034291791504]}, {"abc": [0.970088, 0.529912, 0.970088], "label": "O", "properties": {"magmom": 0.101}, "species": [{"element": "O", "occu": 1.0}], "xyz": [6.984643500000001, 9.034291791504, 6.984643500000001]}, {"abc": [0.720088, 0.279912, 0.279912], "label": "O", "properties": {"magmom": 0.104}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.606780708496, 4.656429, 4.656429]}, {"abc": [0.279912, 0.720088, 0.720088], "label": "O", "properties": {"magmom": 0.101}, "species": [{"element": "O", "occu": 1.0}], "xyz": [6.706077291504, 4.656429, 4.656429]}, {"abc": [0.720088, 0.279912, 0.720088], "label": "O", "properties": {"magmom": 0.104}, "species": [{"element": "O", "occu": 1.0}], "xyz": [4.656429, 6.706077291504, 4.656429]}, {"abc": [0.279912, 0.279912, 0.720088], "label": "O", "properties": {"magmom": 0.103}, "species": [{"element": "O", "occu": 1.0}], "xyz": [4.656429, 4.656429, 2.606780708496]}, {"abc": [0.720088, 0.720088, 0.279912], "label": "O", "properties": {"magmom": 0.104}, "species": [{"element": "O", "occu": 1.0}], "xyz": [4.656429, 4.656429, 6.706077291504]}], "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_Al2FeO4\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   5.74644890\n_cell_length_b   5.74645025\n_cell_length_c   5.74644069\n_cell_angle_alpha   60.00001660\n_cell_angle_beta   60.00005728\n_cell_angle_gamma   59.99990624\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   Al2FeO4\n_chemical_formula_sum   'Al4 Fe2 O8'\n_cell_volume   134.17854118\n_cell_formula_units_Z   2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n  1  'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n  Al  Al0  1  0.49999762  0.49999762  0.49999762  1.0\n  Al  Al1  1  0.49999762  0.49999762  0.00000714  1.0\n  Al  Al2  1  0.49999762  0.00000714  0.49999762  1.0\n  Al  Al3  1  0.00000714  0.49999762  0.49999762  1.0\n  Fe  Fe4  1  0.87500000  0.87500000  0.87500000  1.0\n  Fe  Fe5  1  0.12500000  0.12500000  0.12500000  1.0\n  O  O6  1  0.73476777  0.73476577  0.73476677  1.0\n  O  O7  1  0.26523959  0.26524059  0.70428122  1.0\n  O  O8  1  0.26523859  0.70428122  0.26524059  1.0\n  O  O9  1  0.70428122  0.26523859  0.26523959  1.0\n  O  O10  1  0.73476677  0.29570068  0.73476777  1.0\n  O  O11  1  0.29570068  0.73476677  0.73476577  1.0\n  O  O12  1  0.26524059  0.26523959  0.26523859  1.0\n  O  O13  1  0.73476577  0.73476777  0.29569968  1.0\n", "composition": {"Al": 4.0, "Fe": 2.0, "O": 8.0}, "description": "", "elements": ["Al", "Fe", "O"], "formula": "Al2FeO4", "identifiers": {"materials_project_id": "mp-30084"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 4.3018967838774405, "energy_above_hull": 0.0, "formation_energy_per_atom": -2.9035625028571417, "is_stable": true, "ordering": "Unknown", "theoretical": false, "total_magnetization": 8.0000023, "volume": 134.17854118320494}, "record_id": "mp-30084", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 5.746448898397789, "alpha": 60.00001659683821, "b": 5.746450251760425, "beta": 60.00005728025089, "c": 5.746440690000435, "gamma": 59.999906244863965, "matrix": [[4.9765731, 7.99e-06, 2.87322034], [1.65886236, 4.6919569, 2.87322234], [-1e-06, 2e-06, 5.74644069]], "pbc": [true, true, true], "volume": 134.17854118320494}, "properties": {}, "sites": [{"abc": [0.49999762, 0.49999762, 0.49999762], "label": "Al", "properties": {}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [3.3177014376659852, 2.3459722781188015, 5.746414331937579]}, {"abc": [0.49999762, 0.49999762, 7.14e-06], "label": "Al", "properties": {}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [3.3177019376564654, 2.3459712781378417, 2.8732486930529477]}, {"abc": [0.49999762, 7.14e-06, 0.49999762], "label": "Al", "properties": {}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [2.4882860500356525, 3.84955484898e-05, 4.309830515014256]}, {"abc": [7.14e-06, 0.49999762, 0.49999762], "label": "Al", "properties": {}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [0.8294622646418972, 2.3459682831948663, 4.309831514995215]}, {"abc": [0.875, 0.875, 0.875], "label": "Fe", "properties": {}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [5.806005152500001, 4.10547102875, 10.05627294875]}, {"abc": [0.125, 0.125, 0.125], "label": "Fe", "properties": {}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [0.8294293075, 0.5864958612500001, 1.43661042125]}, {"abc": [0.73476777, 0.73476577, 0.73476677], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [4.875500063431635, 3.447496664763335, 8.444588791759616]}, {"abc": [0.26523959, 0.26524059, 0.70428122], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.7599811354630015, 1.2445009442373351, 5.571297233434883]}, {"abc": [0.26523859, 0.70428122, 0.26524059], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.4882845735482184, 3.304459779456932, 4.309834765702982]}, {"abc": [0.70428122, 0.26523859, 0.26523959], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [3.944901022418065, 1.2444941901828988, 4.309828141177032]}, {"abc": [0.73476677, 0.29570068, 0.73476777], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [4.147146535466522, 1.3874221861827243, 7.183060039677855]}, {"abc": [0.29570068, 0.73476677, 0.73476577], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.6904522531057156, 3.4474978485721866, 7.1830494249286545]}, {"abc": [0.26524059, 0.26523959, 0.26523859], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.7599848922163714, 1.2444953742031652, 3.0483647997562686]}, {"abc": [0.73476577, 0.73476777, 0.29569968], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [4.875493867077244, 3.4475051705269757, 5.921515800147723]}], "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_Al2FeO4\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   5.81677986\n_cell_length_b   5.82145228\n_cell_length_c   17.52956679\n_cell_angle_alpha   60.01937915\n_cell_angle_beta   60.05201972\n_cell_angle_gamma   60.13181904\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   Al2FeO4\n_chemical_formula_sum   'Al12 Fe6 O24'\n_cell_volume   420.37363812\n_cell_formula_units_Z   6\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n  1  'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n  Al  Al0  1  0.49772700  0.49669300  0.16788300  1.0\n  Al  Al1  1  0.49914200  0.49910500  0.33346500  1.0\n  Al  Al2  1  0.49702500  0.00240100  0.16911900  1.0\n  Al  Al3  1  0.00312700  0.49548600  0.16951100  1.0\n  Al  Al4  1  0.49757200  0.50129800  0.49938700  1.0\n  Al  Al5  1  0.50156100  0.50146000  0.66455600  1.0\n  Al  Al6  1  0.49815200  0.00205700  0.49911300  1.0\n  Al  Al7  1  0.50041600  0.49795300  0.83193700  1.0\n  Al  Al8  1  0.99962200  0.50220700  0.49850900  1.0\n  Al  Al9  1  0.50169200  0.00510500  0.83146200  1.0\n  Al  Al10  1  0.00715900  0.49900700  0.83169300  1.0\n  Al  Al11  1  0.87863600  0.87732000  0.95537300  1.0\n  Fe  Fe12  1  0.12810500  0.12733100  0.04265300  1.0\n  Fe  Fe13  1  0.12101300  0.12330500  0.37728100  1.0\n  Fe  Fe14  1  0.12709100  0.12524900  0.70727500  1.0\n  Fe  Fe15  1  0.87933700  0.87912600  0.28751500  1.0\n  Fe  Fe16  1  0.87121800  0.87238900  0.62651100  1.0\n  Fe  Fe17  1  0.49832400  0.49722900  0.00254000  1.0\n  O  O18  1  0.24347800  0.24373800  0.10186800  1.0\n  O  O19  1  0.26374900  0.26125800  0.23860000  1.0\n  O  O20  1  0.24756000  0.70839200  0.09826300  1.0\n  O  O21  1  0.71019100  0.24579400  0.09905500  1.0\n  O  O22  1  0.30375600  0.73184900  0.24441200  1.0\n  O  O23  1  0.26284500  0.26591600  0.42278600  1.0\n  O  O24  1  0.73215500  0.30335500  0.24474300  1.0\n  O  O25  1  0.26107500  0.26715000  0.56781300  1.0\n  O  O26  1  0.26544200  0.70234600  0.42154000  1.0\n  O  O27  1  0.74916400  0.74908500  0.08399700  1.0\n  O  O28  1  0.69972300  0.26624900  0.42291100  1.0\n  O  O29  1  0.73216000  0.73103300  0.24520200  1.0\n  O  O30  1  0.29293900  0.73412000  0.57855800  1.0\n  O  O31  1  0.26947600  0.26693000  0.75357500  1.0\n  O  O32  1  0.73257400  0.29563500  0.57810700  1.0\n  O  O33  1  0.73262200  0.73559600  0.43133100  1.0\n  O  O34  1  0.26671200  0.26333200  0.90100300  1.0\n  O  O35  1  0.27126100  0.70218500  0.75320100  1.0\n  O  O36  1  0.70398300  0.27040400  0.75235900  1.0\n  O  O37  1  0.73581200  0.73777500  0.57669900  1.0\n  O  O38  1  0.26308600  0.75952800  0.90623700  1.0\n  O  O39  1  0.75913300  0.26247000  0.90693200  1.0\n  O  O40  1  0.73191600  0.72937600  0.77004900  1.0\n  O  O41  1  0.76226800  0.76176200  0.90497800  1.0\n", "composition": {"Al": 12.0, "Fe": 6.0, "O": 24.0}, "description": "", "elements": ["Al", "Fe", "O"], "formula": "Al2FeO4", "identifiers": {"materials_project_id": "mp-34782"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 2.5346, "density": 4.119351327733001, "energy_above_hull": 0.014606905476188814, "formation_energy_per_atom": -2.888955597380953, "is_stable": false, "ordering": "FM", "theoretical": true, "total_magnetization": 24.0006578, "volume": 420.37363812257655}, "record_id": "mp-34782", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 5.8167798634650945, "alpha": 60.019379151662214, "b": 5.821452284462701, "beta": 60.05201972392702, "c": 17.52956679270546, "gamma": 60.131819043387985, "matrix": [[5.816773, -0.00533, 0.007172], [2.903736, 5.045548, 0.008326], [8.737968, 5.054317, 14.331347]], "pbc": [true, true, true], "volume": 420.3736381225765}, "properties": {}, "sites": [{"abc": [0.497727, 0.496693, 0.167883], "label": "Al", "properties": {"magmom": 0.005}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [5.804386601763, 3.351969388765, 2.413694692363]}, {"abc": [0.499142, 0.499105, 0.333465], "label": "Al", "properties": {"magmom": 0.005}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [7.266471364166, 4.201035626085, 4.786738022009001]}, {"abc": [0.497025, 0.002401, 0.169119], "label": "Al", "properties": {"magmom": 0.005}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [4.375809880653001, 0.864246254221, 2.427287727319]}, {"abc": [0.003127, 0.495486, 0.169511], "label": "Al", "properties": {"magmom": 0.005}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [2.9381312785149998, 3.356744058405, 2.433468804597]}, {"abc": [0.497572, 0.501298, 0.499387], "label": "Al", "properties": {"magmom": 0.005}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [8.713528050099999, 5.050731266223001, 7.164630777821]}, {"abc": [0.501561, 0.50146, 0.664556], "label": "Al", "properties": {"magmom": 0.005}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [10.180442999421, 5.886343868202001, 9.531754988384]}, {"abc": [0.498152, 0.002057, 0.499113], "label": "Al", "properties": {"magmom": 0.004}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [7.264843510832, 2.530398862897, 7.156551467936999]}, {"abc": [0.500416, 0.497953, 0.831937], "label": "Al", "properties": {"magmom": 0.003}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [11.626169213992, 6.714651867993, 11.930512769368999]}, {"abc": [0.999622, 0.502207, 0.498509], "label": "Al", "properties": {"magmom": 0.005}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [11.62880649487, 5.048204052529, 7.155656126088999]}, {"abc": [0.501692, 0.005105, 0.831462], "label": "Al", "properties": {"magmom": 0.003}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [10.198340401412, 4.225556025634, 11.919611078568]}, {"abc": [0.007159, 0.499007, 0.831693], "label": "Al", "properties": {"magmom": 0.003}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [8.757933687883, 6.721365682047001, 11.923487057101]}, {"abc": [0.878636, 0.87732, 0.955373], "label": "Al", "properties": {"magmom": 0.002}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [16.006350531212, 9.250635036721, 13.705388121142999]}, {"abc": [0.128105, 0.127331, 0.042653], "label": "Fe", "properties": {"magmom": 3.729}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [1.487593862885, 0.8573536557390001, 0.613253870557]}, {"abc": [0.121013, 0.123305, 0.377281], "label": "Fe", "properties": {"magmom": 3.736}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [4.358619623537, 2.528394068927, 5.408839470173]}, {"abc": [0.127091, 0.125249, 0.707275], "label": "Fe", "properties": {"magmom": 3.739}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [7.283095844807001, 4.206064502597, 10.138157769250999]}, {"abc": [0.879337, 0.879126, 0.287515], "label": "Fe", "properties": {"magmom": 3.748}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [10.179950403757001, 5.884177517093001, 4.134103440745]}, {"abc": [0.871218, 0.872389, 0.626511], "label": "Fe", "properties": {"magmom": 3.742}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [13.075297754466002, 7.563622180218999, 8.992258426627]}, {"abc": [0.498324, 0.497229, 0.00254], "label": "Fe", "properties": {"magmom": 3.751}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [4.3646537747159995, 2.518974684752, 0.044115529762]}, {"abc": [0.243478, 0.243738, 0.101868], "label": "O", "properties": {"magmom": 0.062}, "species": [{"element": "O", "occu": 1.0}], "xyz": [3.014126385886, 1.74336720484, 1.463681243]}, {"abc": [0.263749, 0.261258, 0.2386], "label": "O", "properties": {"magmom": 0.032}, "species": [{"element": "O", "occu": 1.0}], "xyz": [4.377671486665, 2.522744033414, 3.423526236136]}, {"abc": [0.24756, 0.708392, 0.098263], "label": "O", "properties": {"magmom": 0.063}, "species": [{"element": "O", "occu": 1.0}], "xyz": [4.355602625976, 4.069558695387, 1.415914722373]}, {"abc": [0.710191, 0.245794, 0.099055], "label": "O", "properties": {"magmom": 0.062}, "species": [{"element": "O", "occu": 1.0}], "xyz": [5.710280140267001, 1.737035477517, 1.426731547781]}, {"abc": [0.303756, 0.731849, 0.244412], "label": "O", "properties": {"magmom": 0.024}, "species": [{"element": "O", "occu": 1.0}], "xyz": [6.027640222068, 4.926295965376, 3.5110250957699995]}, {"abc": [0.262845, 0.265916, 0.422786], "label": "O", "properties": {"magmom": 0.026}, "species": [{"element": "O", "occu": 1.0}], "xyz": [5.995350100209, 3.47718544528, 6.063192013697999]}, {"abc": [0.732155, 0.303355, 0.244743], "label": "O", "properties": {"magmom": 0.024}, "species": [{"element": "O", "occu": 1.0}], "xyz": [7.278198772319001, 2.763698532921, 3.515273608211]}, {"abc": [0.261075, 0.26715, 0.567813], "label": "O", "properties": {"magmom": 0.028}, "species": [{"element": "O", "occu": 1.0}], "xyz": [7.255878907359, 4.216433517171, 8.141621854911]}, {"abc": [0.265442, 0.702346, 0.42154], "label": "O", "properties": {"magmom": 0.026}, "species": [{"element": "O", "occu": 1.0}], "xyz": [7.266846254042001, 5.672902437928, 6.0489874972]}, {"abc": [0.749164, 0.749085, 0.083997], "label": "O", "properties": {"magmom": 0.004}, "species": [{"element": "O", "occu": 1.0}], "xyz": [7.266825107428, 4.200098744509, 1.215400039877]}, {"abc": [0.699723, 0.266249, 0.422911], "label": "O", "properties": {"magmom": 0.026}, "species": [{"element": "O", "occu": 1.0}], "xyz": [8.538629444991, 3.477168842649, 6.068119493647]}, {"abc": [0.73216, 0.731033, 0.245202], "label": "O", "properties": {"magmom": 0.026}, "species": [{"element": "O", "occu": 1.0}], "xyz": [8.524102588504, 4.923888315318, 3.525412579372]}, {"abc": [0.292939, 0.73412, 0.578558], "label": "O", "properties": {"magmom": 0.027}, "species": [{"element": "O", "occu": 1.0}], "xyz": [8.891071628311, 6.626691867776, 8.299728699254]}, {"abc": [0.269476, 0.26693, 0.753575], "label": "O", "properties": {"magmom": 0.026}, "species": [{"element": "O", "occu": 1.0}], "xyz": [8.927289207028, 5.154178753835, 10.803899956576998]}, {"abc": [0.732574, 0.295635, 0.578107], "label": "O", "properties": {"magmom": 0.027}, "species": [{"element": "O", "occu": 1.0}], "xyz": [10.171143122638, 4.4096720014790005, 8.292767497866999]}, {"abc": [0.732622, 0.735596, 0.431331], "label": "O", "properties": {"magmom": 0.024}, "species": [{"element": "O", "occu": 1.0}], "xyz": [10.166428930870001, 5.8876636572750005, 6.192933170137]}, {"abc": [0.266712, 0.263332, 0.901003], "label": "O", "properties": {"magmom": 0.018}, "species": [{"element": "O", "occu": 1.0}], "xyz": [10.188985150632, 5.8811874509269995, 12.916692001737]}, {"abc": [0.271261, 0.702185, 0.753201], "label": "O", "properties": {"magmom": 0.026}, "species": [{"element": "O", "occu": 1.0}], "xyz": [10.198269759481, 7.348378919967, 10.802176767949]}, {"abc": [0.703983, 0.270404, 0.752359], "label": "O", "properties": {"magmom": 0.026}, "species": [{"element": "O", "occu": 1.0}], "xyz": [11.454180002715002, 5.163245015805, 10.789618247353]}, {"abc": [0.735812, 0.737775, 0.576699], "label": "O", "properties": {"magmom": 0.028}, "species": [{"element": "O", "occu": 1.0}], "xyz": [11.461532609708, 6.633376857323, 8.276293441866999]}, {"abc": [0.263086, 0.759528, 0.906237], "label": "O", "properties": {"magmom": 0.025}, "species": [{"element": "O", "occu": 1.0}], "xyz": [11.654450244502, 8.411241808093001, 12.995807594158999]}, {"abc": [0.759133, 0.26247, 0.906932], "label": "O", "properties": {"magmom": 0.025}, "species": [{"element": "O", "occu": 1.0}], "xyz": [13.102590719904999, 5.904180630114, 13.0051870245]}, {"abc": [0.731916, 0.729376, 0.770049], "label": "O", "properties": {"magmom": 0.019}, "species": [{"element": "O", "occu": 1.0}], "xyz": [13.103968096236, 7.568272257301, 11.047161512131]}, {"abc": [0.762268, 0.761762, 0.904978], "label": "O", "properties": {"magmom": 0.024}, "species": [{"element": "O", "occu": 1.0}], "xyz": [14.5535644687, 8.413489537162, 12.981363161873997]}], "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_Al2FeO4\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   5.82512951\n_cell_length_b   5.82512951\n_cell_length_c   14.31696400\n_cell_angle_alpha   90.00000000\n_cell_angle_beta   90.00000000\n_cell_angle_gamma   119.99999449\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   Al2FeO4\n_chemical_formula_sum   'Al12 Fe6 O24'\n_cell_volume   420.71961500\n_cell_formula_units_Z   6\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n  1  'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n  Al  Al0  1  0.83001400  0.16998600  0.16832400  1.0\n  Al  Al1  1  0.66195300  0.83097700  0.49866600  1.0\n  Al  Al2  1  0.33997300  0.16998600  0.16832400  1.0\n  Al  Al3  1  0.00000000  0.00000000  0.33346900  1.0\n  Al  Al4  1  0.83001400  0.66002700  0.16832400  1.0\n  Al  Al5  1  0.16902300  0.83097700  0.49866600  1.0\n  Al  Al6  1  0.49711800  0.99423700  0.83149400  1.0\n  Al  Al7  1  0.33333300  0.66666700  0.66460100  1.0\n  Al  Al8  1  0.16902300  0.33804700  0.49866600  1.0\n  Al  Al9  1  0.49711800  0.50288200  0.83149400  1.0\n  Al  Al10  1  0.00576300  0.50288200  0.83149400  1.0\n  Al  Al11  1  0.00000000  0.00000000  0.95531200  1.0\n  Fe  Fe12  1  0.33333300  0.66666700  0.04327400  1.0\n  Fe  Fe13  1  0.66666700  0.33333300  0.00223700  1.0\n  Fe  Fe14  1  0.66666700  0.33333300  0.37660500  1.0\n  Fe  Fe15  1  0.00000000  0.00000000  0.70786700  1.0\n  Fe  Fe16  1  0.33333300  0.66666700  0.28764300  1.0\n  Fe  Fe17  1  0.66666700  0.33333300  0.62568900  1.0\n  O  O18  1  0.51065800  0.48934200  0.10088900  1.0\n  O  O19  1  0.66666700  0.33333300  0.23828500  1.0\n  O  O20  1  0.97868300  0.48934200  0.10088900  1.0\n  O  O21  1  0.51065800  0.02131700  0.10088900  1.0\n  O  O22  1  0.85422000  0.14578000  0.42295500  1.0\n  O  O23  1  0.14272800  0.28545700  0.24529000  1.0\n  O  O24  1  0.71454300  0.85727200  0.24529000  1.0\n  O  O25  1  0.00000000  0.00000000  0.56800200  1.0\n  O  O26  1  0.29156000  0.14578000  0.42295500  1.0\n  O  O27  1  0.00000000  0.00000000  0.08400800  1.0\n  O  O28  1  0.85422000  0.70844000  0.42295500  1.0\n  O  O29  1  0.14272800  0.85727200  0.24529000  1.0\n  O  O30  1  0.18798900  0.81201100  0.75337000  1.0\n  O  O31  1  0.47769400  0.95538800  0.57730800  1.0\n  O  O32  1  0.04461200  0.52230600  0.57730800  1.0\n  O  O33  1  0.33333300  0.66666700  0.90119500  1.0\n  O  O34  1  0.62402200  0.81201100  0.75337000  1.0\n  O  O35  1  0.33333300  0.66666700  0.43119300  1.0\n  O  O36  1  0.18798900  0.37597800  0.75337000  1.0\n  O  O37  1  0.47769400  0.52230600  0.57730800  1.0\n  O  O38  1  0.83243300  0.66486700  0.90587200  1.0\n  O  O39  1  0.33513300  0.16756700  0.90587200  1.0\n  O  O40  1  0.66666700  0.33333300  0.77040600  1.0\n  O  O41  1  0.83243300  0.16756700  0.90587200  1.0\n", "composition": {"Al": 12.0, "Fe": 6.0, "O": 24.0}, "description": "", "elements": ["Al", "Fe", "O"], "formula": "Al2FeO4", "identifiers": {"materials_project_id": "mp-34978"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 4.115963797770139, "energy_above_hull": 0.06644648499999928, "formation_energy_per_atom": -2.837116017857143, "is_stable": false, "ordering": "FM", "theoretical": true, "total_magnetization": 24.0011486, "volume": 420.71961499815285}, "record_id": "mp-34978", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 5.825129514725402, "alpha": 90.0, "b": 5.825129514725402, "beta": 90.0, "c": 14.316964, "gamma": 119.99999448844711, "matrix": [[2.912565, -5.04471, 0.0], [2.912565, 5.04471, 0.0], [0.0, 0.0, 14.316964]], "pbc": [true, true, true], "volume": 420.71961499815285}, "properties": {}, "sites": [{"abc": [0.830014, 0.169986, 0.168324], "label": "Al", "properties": {"magmom": 0.005}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [2.912565, -3.3296498518800006, 2.409888648336]}, {"abc": [0.661953, 0.830977, 0.498666], "label": "Al", "properties": {"magmom": 0.005}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [4.348255665449999, 0.8526770630400002, 7.139383170024]}, {"abc": [0.339973, 0.169986, 0.168324], "label": "Al", "properties": {"magmom": 0.004}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [1.4852887348350001, -0.8575351187700002, 2.409888648336]}, {"abc": [0.0, 0.0, 0.333469], "label": "Al", "properties": {"magmom": 0.005}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [0.0, 0.0, 4.774263668116]}, {"abc": [0.830014, 0.660027, 0.168324], "label": "Al", "properties": {"magmom": 0.006}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [4.339841265165, -0.8575351187700004, 2.409888648336]}, {"abc": [0.169023, 0.830977, 0.498666], "label": "Al", "properties": {"magmom": 0.005}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [2.9125649999999994, 3.3393659633400006, 7.139383170024]}, {"abc": [0.497118, 0.994237, 0.831494], "label": "Al", "properties": {"magmom": 0.002}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [4.343668375575, 2.50782119049, 11.904469664216]}, {"abc": [0.333333, 0.666667, 0.664601], "label": "Al", "properties": {"magmom": 0.004}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [2.912565, 1.68157336314, 9.515068591364]}, {"abc": [0.169023, 0.338047, 0.498666], "label": "Al", "properties": {"magmom": 0.004}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [1.47687433455, 0.85267706304, 7.139383170024]}, {"abc": [0.497118, 0.502882, 0.831494], "label": "Al", "properties": {"magmom": 0.002}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [2.912565, 0.02907770844000046, 11.904469664216]}, {"abc": [0.005763, 0.502882, 0.831494], "label": "Al", "properties": {"magmom": 0.003}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [1.481461624425, 2.5078211904900005, 11.904469664216]}, {"abc": [0.0, 0.0, 0.955312], "label": "Al", "properties": {"magmom": 0.001}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [0.0, 0.0, 13.677167512768001]}, {"abc": [0.333333, 0.666667, 0.043274], "label": "Fe", "properties": {"magmom": 3.767}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [2.912565, 1.68157336314, 0.619552300136]}, {"abc": [0.666667, 0.333333, 0.002237], "label": "Fe", "properties": {"magmom": 3.749}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [2.912565, -1.68157336314, 0.032027048467999995]}, {"abc": [0.666667, 0.333333, 0.376605], "label": "Fe", "properties": {"magmom": 3.735}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [2.912565, -1.68157336314, 5.39184022722]}, {"abc": [0.0, 0.0, 0.707867], "label": "Fe", "properties": {"magmom": 3.713}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [0.0, 0.0, 10.134506355788]}, {"abc": [0.333333, 0.666667, 0.287643], "label": "Fe", "properties": {"magmom": 3.747}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [2.912565, 1.68157336314, 4.118174475852]}, {"abc": [0.666667, 0.333333, 0.625689], "label": "Fe", "properties": {"magmom": 3.749}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [2.912565, -1.68157336314, 8.957966888196001]}, {"abc": [0.510658, 0.489342, 0.100889], "label": "O", "properties": {"magmom": 0.073}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.912565, -0.10753303835999972, 1.4444241809960001]}, {"abc": [0.666667, 0.333333, 0.238285], "label": "O", "properties": {"magmom": 0.032}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.912565, -1.68157336314, 3.41151776674]}, {"abc": [0.978683, 0.489342, 0.100889], "label": "O", "properties": {"magmom": 0.073}, "species": [{"element": "O", "occu": 1.0}], "xyz": [4.275718234125, -2.4685834361099994, 1.4444241809960001]}, {"abc": [0.510658, 0.021317, 0.100889], "label": "O", "properties": {"magmom": 0.073}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.5494117658749997, -2.46858343611, 1.4444241809960001]}, {"abc": [0.85422, 0.14578, 0.422955], "label": "O", "properties": {"magmom": 0.027}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.912565, -3.5738743524000007, 6.055431508620001]}, {"abc": [0.142728, 0.285457, 0.24529], "label": "O", "properties": {"magmom": 0.025}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.247116644525, 0.7200264135900002, 3.51180809956]}, {"abc": [0.714543, 0.857272, 0.24529], "label": "O", "properties": {"magmom": 0.026}, "species": [{"element": "O", "occu": 1.0}], "xyz": [4.578013355475, 0.7200264135900003, 3.51180809956]}, {"abc": [0.0, 0.0, 0.568002], "label": "O", "properties": {"magmom": 0.034}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 0.0, 8.132064185928]}, {"abc": [0.29156, 0.14578, 0.422955], "label": "O", "properties": {"magmom": 0.027}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.2737811771, -0.7354178238, 6.055431508620001]}, {"abc": [0.0, 0.0, 0.084008], "label": "O", "properties": {"magmom": 0.003}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 0.0, 1.202739511712]}, {"abc": [0.85422, 0.70844, 0.422955], "label": "O", "properties": {"magmom": 0.027}, "species": [{"element": "O", "occu": 1.0}], "xyz": [4.5513488229, -0.7354178238000006, 6.055431508620001]}, {"abc": [0.142728, 0.857272, 0.24529], "label": "O", "properties": {"magmom": 0.025}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.9125650000000003, 3.604667262240001, 3.51180809956]}, {"abc": [0.187989, 0.812011, 0.75337], "label": "O", "properties": {"magmom": 0.032}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.912565, 3.148010023620001, 10.78597116868]}, {"abc": [0.477694, 0.955388, 0.577308], "label": "O", "properties": {"magmom": 0.025}, "species": [{"element": "O", "occu": 1.0}], "xyz": [4.17394447533, 2.40982769874, 8.265297852912001]}, {"abc": [0.044612, 0.522306, 0.577308], "label": "O", "properties": {"magmom": 0.025}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.65118552467, 2.40982769874, 8.265297852912001]}, {"abc": [0.333333, 0.666667, 0.901195], "label": "O", "properties": {"magmom": 0.024}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.912565, 1.68157336314, 12.902376371979999]}, {"abc": [0.624022, 0.812011, 0.75337], "label": "O", "properties": {"magmom": 0.032}, "species": [{"element": "O", "occu": 1.0}], "xyz": [4.182539454644999, 0.9483499881900008, 10.78597116868]}, {"abc": [0.333333, 0.666667, 0.431193], "label": "O", "properties": {"magmom": 0.023}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.912565, 1.68157336314, 6.173374658052]}, {"abc": [0.187989, 0.375978, 0.75337], "label": "O", "properties": {"magmom": 0.032}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.6425905453549996, 0.94834998819, 10.78597116868]}, {"abc": [0.477694, 0.522306, 0.577308], "label": "O", "properties": {"magmom": 0.025}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.912565, 0.2250546025200002, 8.265297852912001]}, {"abc": [0.832433, 0.664867, 0.905872], "label": "O", "properties": {"magmom": 0.025}, "species": [{"element": "O", "occu": 1.0}], "xyz": [4.3609835745, -0.8453218758600003, 12.969336812608]}, {"abc": [0.335133, 0.167567, 0.905872], "label": "O", "properties": {"magmom": 0.026}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.4641464255, -0.8453218758600001, 12.969336812608]}, {"abc": [0.666667, 0.333333, 0.770406], "label": "O", "properties": {"magmom": 0.019}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.912565, -1.68157336314, 11.029874967384002]}, {"abc": [0.832433, 0.167567, 0.905872], "label": "O", "properties": {"magmom": 0.025}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.912565, -3.3540561588600006, 12.969336812608]}], "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_Al2FeO4\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   5.70540648\n_cell_length_b   5.87570628\n_cell_length_c   8.26663363\n_cell_angle_alpha   89.99980236\n_cell_angle_beta   90.00058432\n_cell_angle_gamma   89.99687306\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   Al2FeO4\n_chemical_formula_sum   'Al8 Fe4 O16'\n_cell_volume   277.12477856\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  Al  Al0  1  0.99998200  0.24999500  0.13549200  1.0\n  Al  Al1  1  0.50000700  0.74999900  0.63549500  1.0\n  Al  Al2  1  0.99999300  0.75000000  0.86450500  1.0\n  Al  Al3  1  0.50001800  0.25000400  0.36450800  1.0\n  Al  Al4  1  0.99998000  0.50000100  0.50000800  1.0\n  Al  Al5  1  0.50002000  0.99999800  0.99999200  1.0\n  Al  Al6  1  0.99998000  0.99999600  0.50000300  1.0\n  Al  Al7  1  0.50002000  0.50000300  0.99999600  1.0\n  Fe  Fe8  1  0.74999900  0.25001100  0.75000000  1.0\n  Fe  Fe9  1  0.75000200  0.74999400  0.25000000  1.0\n  Fe  Fe10  1  0.24999800  0.75001100  0.25000800  1.0\n  Fe  Fe11  1  0.25000200  0.24999500  0.74999900  1.0\n  O  O12  1  0.99997800  0.49209100  0.26833800  1.0\n  O  O13  1  0.50001700  0.99208000  0.76833200  1.0\n  O  O14  1  0.99999600  0.00792200  0.26834000  1.0\n  O  O15  1  0.50003400  0.50791700  0.76833100  1.0\n  O  O16  1  0.99996600  0.99208200  0.73166800  1.0\n  O  O17  1  0.50000400  0.49207700  0.23165900  1.0\n  O  O18  1  0.99998300  0.50791900  0.73166700  1.0\n  O  O19  1  0.50002200  0.00790800  0.23166100  1.0\n  O  O20  1  0.23545800  0.74999900  0.50752300  1.0\n  O  O21  1  0.73543000  0.24999800  0.00756500  1.0\n  O  O22  1  0.76456900  0.75000100  0.50755600  1.0\n  O  O23  1  0.26452500  0.25000100  0.00751100  1.0\n  O  O24  1  0.23547500  0.24999800  0.49248800  1.0\n  O  O25  1  0.73543000  0.74999700  0.99244300  1.0\n  O  O26  1  0.76457000  0.25000100  0.49243500  1.0\n  O  O27  1  0.26454200  0.75000000  0.99247700  1.0\n", "composition": {"Al": 8.0, "Fe": 4.0, "O": 16.0}, "description": "", "elements": ["Al", "Fe", "O"], "formula": "Al2FeO4", "identifiers": {"materials_project_id": "mp-36465"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 3.0412, "density": 4.165793024898376, "energy_above_hull": 0.06417079999999853, "formation_energy_per_atom": -2.839391702857143, "is_stable": false, "ordering": "AFM", "theoretical": true, "total_magnetization": 5e-07, "volume": 277.12477856264945}, "record_id": "mp-36465", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 5.705406483823217, "alpha": 89.99980236377311, "b": 5.875706279140236, "beta": 90.00058431692091, "c": 8.266633634544172, "gamma": 89.99687305720684, "matrix": [[-2.852646, 4.94106, 0.000144], [2.937778, 1.696312, 4.79749], [5.845423, 3.374808, -4.772728]], "pbc": [true, true, true], "volume": 277.12477856264945}, "properties": {}, "sites": [{"abc": [0.999982, 0.249995, 0.135492], "label": "Al", "properties": {"magmom": -0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [-1.3261567881460001, 5.822300064896001, 0.5528260477819998]}, {"abc": [0.500007, 0.749999, 0.635495], "label": "Al", "properties": {"magmom": -0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [4.491724683085, 5.887470501068, 0.5651399231580001]}, {"abc": [0.999993, 0.75, 0.864505], "label": "Al", "properties": {"magmom": -0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [4.404104879137, 9.13079780262, -0.5277857206479997]}, {"abc": [0.500018, 0.250004, 0.364508], "label": "Al", "properties": {"magmom": -0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [1.4387853503680001, 4.124848238792, -0.5402338452720001]}, {"abc": [0.99998, 0.500001, 0.500008], "label": "Al", "properties": {"magmom": 0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [1.5390612540820001, 7.476549873576001, 0.012491612785999973]}, {"abc": [0.50002, 0.999998, 0.999992], "label": "Al", "properties": {"magmom": 0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [7.35676830814, 7.541718430112001, 0.024862589724000017]}, {"abc": [0.99998, 0.999996, 0.500003], "label": "Al", "properties": {"magmom": 0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [3.007906338077, 8.324680517976, 2.4112364889760007]}, {"abc": [0.50002, 0.500003, 0.999996], "label": "Al", "properties": {"magmom": 0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [5.887917378721999, 6.693584410904, -2.3738775137380004]}, {"abc": [0.749999, 0.250011, 0.75], "label": "Fe", "properties": {"magmom": -3.738}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [2.979062418204, 6.660992718372, -2.380012727754]}, {"abc": [0.750002, 0.749994, 0.25], "label": "Fe", "properties": {"magmom": -3.738}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [1.5251814180400003, 5.821730704248001, 2.405014715348]}, {"abc": [0.249998, 0.750011, 0.250008], "label": "Fe", "properties": {"magmom": 3.738}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [2.951612534234, 3.351236775776, 2.404986090278]}, {"abc": [0.250002, 0.249995, 0.749999], "label": "Fe", "properties": {"magmom": 3.738}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [4.405324010395001, 4.190447025752, -2.380156714434]}, {"abc": [0.999978, 0.492091, 0.268338], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.1616199889840002, 6.681280394176, 1.080241362358]}, {"abc": [0.500017, 0.99208, 0.768332], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [5.979364847694, 6.7464641872360005, 1.0925262319520002]}, {"abc": [0.999996, 0.007922, 0.26834], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-1.26080070428, 5.860074398144, -1.2425641163160002]}, {"abc": [0.500034, 0.507917, 0.768331], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [4.556947097475, 5.925253303592, -1.2302361437420002]}, {"abc": [0.999966, 0.992082, 0.731668], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [4.338876619323999, 9.093011625288, 1.2675951189799997]}, {"abc": [0.500004, 0.492077, 0.231659], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.3734234210789997, 4.087070530736, 1.2551610915539997]}, {"abc": [0.999983, 0.507919, 0.731667], "label": "O", "properties": {"magmom": 0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.9164588691050004, 8.271800741644, -1.0551672567139998]}, {"abc": [0.500022, 0.007908, 0.231661], "label": "O", "properties": {"magmom": -0.0}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-0.04899727218499983, 3.2658645347040003, -1.0676443871199999]}, {"abc": [0.235458, 0.749999, 0.507523], "label": "O", "properties": {"magmom": 0.023}, "species": [{"element": "O", "occu": 1.0}], "xyz": [4.498338857583, 4.148437089751999, 1.175877375718]}, {"abc": [0.73543, 0.249998, 0.007565], "label": "O", "properties": {"magmom": -0.023}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-1.3192621983410002, 4.083408785696, 1.1633631196199998]}, {"abc": [0.764569, 0.750001, 0.507556], "label": "O", "properties": {"magmom": -0.023}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.989171254392, 6.762921048700001, 1.175805662658]}, {"abc": [0.264525, 0.250001, 0.007511], "label": "O", "properties": {"magmom": 0.023}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.023756226780999826, 1.7564617757, 1.163567429082]}, {"abc": [0.235475, 0.249998, 0.492488], "label": "O", "properties": {"magmom": 0.023}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.941512490018, 3.24962315318, -1.151114453844]}, {"abc": [0.73543, 0.749997, 0.992443], "label": "O", "properties": {"magmom": -0.023}, "species": [{"element": "O", "occu": 1.0}], "xyz": [5.906652377275, 8.255337242808, -1.138451485054]}, {"abc": [0.76457, 0.250001, 0.492435], "label": "O", "properties": {"magmom": -0.023}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.4318907605630002, 5.863739517992, -1.15077091711]}, {"abc": [0.264542, 0.75, 0.992477], "label": "O", "properties": {"magmom": 0.023}, "species": [{"element": "O", "occu": 1.0}], "xyz": [7.250136704639001, 5.928771213936001, -1.1386671732080003]}], "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_Al2FeO4\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   19.35845150\n_cell_length_b   19.35845150\n_cell_length_c   19.35845197\n_cell_angle_alpha   17.30542905\n_cell_angle_beta   17.30542905\n_cell_angle_gamma   17.30543025\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   Al2FeO4\n_chemical_formula_sum   'Al16 Fe8 O32'\n_cell_volume   560.14935894\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  Al  Al0  1  0.37739100  0.37739100  0.87169400  1.0\n  Al  Al1  1  0.37739100  0.87169400  0.37739100  1.0\n  Al  Al2  1  0.25002300  0.25002300  0.25002300  1.0\n  Al  Al3  1  0.12469400  0.12469400  0.62548100  1.0\n  Al  Al4  1  0.87169400  0.37739100  0.37739100  1.0\n  Al  Al5  1  0.12469400  0.62548100  0.12469400  1.0\n  Al  Al6  1  0.99995500  0.99995500  0.99995500  1.0\n  Al  Al7  1  0.87501200  0.87501200  0.37479300  1.0\n  Al  Al8  1  0.62548100  0.12469400  0.12469400  1.0\n  Al  Al9  1  0.87501200  0.37479300  0.87501200  1.0\n  Al  Al10  1  0.12033200  0.62671200  0.62671200  1.0\n  Al  Al11  1  0.74947000  0.74947000  0.74947000  1.0\n  Al  Al12  1  0.62671200  0.62671200  0.12033100  1.0\n  Al  Al13  1  0.37479300  0.87501200  0.87501200  1.0\n  Al  Al14  1  0.62671200  0.12033200  0.62671200  1.0\n  Al  Al15  1  0.15543800  0.15543800  0.15543800  1.0\n  Fe  Fe16  1  0.84430900  0.84430900  0.84430900  1.0\n  Fe  Fe17  1  0.50042500  0.50042500  0.50042500  1.0\n  Fe  Fe18  1  0.59423800  0.59423800  0.59423800  1.0\n  Fe  Fe19  1  0.34367800  0.34367800  0.34367800  1.0\n  Fe  Fe20  1  0.09353200  0.09353200  0.09353200  1.0\n  Fe  Fe21  1  0.90551900  0.90551900  0.90551900  1.0\n  Fe  Fe22  1  0.65631200  0.65631200  0.65631200  1.0\n  Fe  Fe23  1  0.40667200  0.40667200  0.40667200  1.0\n  O  O24  1  0.67930800  0.21568600  0.67930800  1.0\n  O  O25  1  0.67930800  0.67930800  0.21568600  1.0\n  O  O26  1  0.55959700  0.55959700  0.55959700  1.0\n  O  O27  1  0.21568600  0.67930800  0.67930800  1.0\n  O  O28  1  0.41812600  0.98032500  0.41812600  1.0\n  O  O29  1  0.51396100  0.08469500  0.08469500  1.0\n  O  O30  1  0.18773700  0.18773700  0.18773700  1.0\n  O  O31  1  0.30859800  0.30859800  0.30859800  1.0\n  O  O32  1  0.41812600  0.41812600  0.98032500  1.0\n  O  O33  1  0.08469500  0.08469500  0.51396100  1.0\n  O  O34  1  0.08469500  0.51396100  0.08469500  1.0\n  O  O35  1  0.98032500  0.41812600  0.41812600  1.0\n  O  O36  1  0.16800200  0.73000900  0.16800200  1.0\n  O  O37  1  0.26972100  0.83183100  0.83183100  1.0\n  O  O38  1  0.94111600  0.94111600  0.94111600  1.0\n  O  O39  1  0.16800200  0.16800200  0.73000900  1.0\n  O  O40  1  0.05843300  0.05843300  0.05843300  1.0\n  O  O41  1  0.83183100  0.83183100  0.26972100  1.0\n  O  O42  1  0.73000900  0.16800200  0.16800200  1.0\n  O  O43  1  0.83183100  0.26972100  0.83183100  1.0\n  O  O44  1  0.91634700  0.48234000  0.91634700  1.0\n  O  O45  1  0.02010700  0.58153900  0.58153900  1.0\n  O  O46  1  0.69134300  0.69134300  0.69134300  1.0\n  O  O47  1  0.91634700  0.91634700  0.48234000  1.0\n  O  O48  1  0.80880100  0.80880100  0.80880100  1.0\n  O  O49  1  0.58153900  0.58153900  0.02010700  1.0\n  O  O50  1  0.48234000  0.91634700  0.91634700  1.0\n  O  O51  1  0.58153900  0.02010700  0.58153900  1.0\n  O  O52  1  0.80884900  0.31065800  0.31065800  1.0\n  O  O53  1  0.44287600  0.44287600  0.44287600  1.0\n  O  O54  1  0.31065800  0.31065800  0.80884900  1.0\n  O  O55  1  0.31065800  0.80884900  0.31065800  1.0\n", "composition": {"Al": 16.0, "Fe": 8.0, "O": 32.0}, "description": "", "elements": ["Al", "Fe", "O"], "formula": "Al2FeO4", "identifiers": {"materials_project_id": "mp-530395"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 4.121916596459357, "energy_above_hull": 0.48200373553571385, "formation_energy_per_atom": -2.4215587673214287, "is_stable": false, "ordering": "FiM", "theoretical": true, "total_magnetization": 1.0337843, "volume": 560.1493589435731}, "record_id": "mp-530395", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 19.35845149604082, "alpha": 17.305429052465893, "b": 19.35845149604082, "beta": 17.305429052465893, "c": 19.35845197010267, "gamma": 17.30543025487102, "matrix": [[19.138121, -2.912382, 0.0], [19.138121, 2.912382, 0.0], [18.694924, 0.0, 5.024886]], "pbc": [true, true, true], "volume": 560.1493589435731}, "properties": {}, "sites": [{"abc": [0.377391, 0.377391, 0.871694], "label": "Al", "properties": {"magmom": -0.001}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [30.741362325878, 0.0, 4.380162976884]}, {"abc": [0.377391, 0.871694, 0.377391], "label": "Al", "properties": {"magmom": -0.002}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [30.960435932569002, 1.4395991597459998, 1.896346752426]}, {"abc": [0.250023, 0.250023, 0.250023], "label": "Al", "properties": {"magmom": 0.003}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [14.244101836818, 0.0, 1.256337072378]}, {"abc": [0.124694, 0.124694, 0.625481], "label": "Al", "properties": {"magmom": 0.004}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [16.466137478392, 0.0, 3.142970720166]}, {"abc": [0.871694, 0.377391, 0.377391], "label": "Al", "properties": {"magmom": -0.001}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [30.960435932569002, -1.4395991597459998, 1.896346752426]}, {"abc": [0.124694, 0.625481, 0.124694], "label": "Al", "properties": {"magmom": 0.005}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [16.688084774431, 1.4584830446339998, 0.626573134884]}, {"abc": [0.999955, 0.999955, 0.999955], "label": "Al", "properties": {"magmom": 0.006}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [56.968602297530005, 0.0, 5.024659880130001]}, {"abc": [0.875012, 0.875012, 0.374793], "label": "Al", "properties": {"magmom": -0.003}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [40.498897715636005, 0.0, 1.8832920985980002]}, {"abc": [0.625481, 0.124694, 0.124694], "label": "Al", "properties": {"magmom": 0.004}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [16.688084774431, -1.4584830446339998, 0.626573134884]}, {"abc": [0.875012, 0.374793, 0.875012], "label": "Al", "properties": {"magmom": -0.003}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [40.277202155493, -1.456828811658, 4.3968355486320005]}, {"abc": [0.120332, 0.626712, 0.626712], "label": "Al", "properties": {"magmom": -0.001}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [26.013351674212004, 1.4747719971600002, 3.1491563548320003]}, {"abc": [0.74947, 0.74947, 0.74947], "label": "Al", "properties": {"magmom": -0.002}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [42.698179782020006, 0.0, 3.76600131042]}, {"abc": [0.626712, 0.626712, 0.120331], "label": "Al", "properties": {"magmom": -0.002}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [26.237759076148002, 0.0, 0.604649557266]}, {"abc": [0.374793, 0.875012, 0.875012], "label": "Al", "properties": {"magmom": -0.002}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [40.277202155493, 1.456828811658, 4.3968355486320005]}, {"abc": [0.626712, 0.120332, 0.626712], "label": "Al", "properties": {"magmom": -0.002}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [26.013351674212004, -1.4747719971600002, 3.1491563548320003]}, {"abc": [0.155438, 0.155438, 0.155438], "label": "Al", "properties": {"magmom": 0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [8.855484100708, 0.0, 0.781058230068]}, {"abc": [0.844309, 0.844309, 0.844309], "label": "Fe", "properties": {"magmom": -1.129}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [48.101268194294, 0.0, 4.242556473774]}, {"abc": [0.500425, 0.500425, 0.500425], "label": "Fe", "properties": {"magmom": -0.119}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [28.50979574555, 0.0, 2.5145785765500004]}, {"abc": [0.594238, 0.594238, 0.594238], "label": "Fe", "properties": {"magmom": 0.728}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [33.854431741508, 0.0, 2.9859782068680003]}, {"abc": [0.343678, 0.343678, 0.343678], "label": "Fe", "properties": {"magmom": 0.03}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [19.579736388548, 0.0, 1.726942770708]}, {"abc": [0.093532, 0.093532, 0.093532], "label": "Fe", "properties": {"magmom": -0.631}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [5.328627098312, 0.0, 0.46998763735200005]}, {"abc": [0.905519, 0.905519, 0.905519], "label": "Fe", "properties": {"magmom": -4.519}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [51.58847326515399, 0.0, 4.550129745834]}, {"abc": [0.656312, 0.656312, 0.656312], "label": "Fe", "properties": {"magmom": 1.098}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [37.390859899792005, 0.0, 3.2978929804320005]}, {"abc": [0.406672, 0.406672, 0.406672], "label": "Fe", "properties": {"magmom": -0.007}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [23.168578019552, 0.0, 2.043480439392]}, {"abc": [0.679308, 0.215686, 0.679308], "label": "O", "properties": {"magmom": -0.045}, "species": [{"element": "O", "occu": 1.0}], "xyz": [29.828114898866005, -1.3502443676040001, 3.413445258888]}, {"abc": [0.679308, 0.679308, 0.215686], "label": "O", "properties": {"magmom": -0.049}, "species": [{"element": "O", "occu": 1.0}], "xyz": [30.033590778400004, 0.0, 1.083797561796]}, {"abc": [0.559597, 0.559597, 0.559597], "label": "O", "properties": {"magmom": -0.052}, "species": [{"element": "O", "occu": 1.0}], "xyz": [31.880893580102004, 0.0, 2.811911130942]}, {"abc": [0.215686, 0.679308, 0.679308], "label": "O", "properties": {"magmom": -0.053}, "species": [{"element": "O", "occu": 1.0}], "xyz": [29.828114898866005, 1.3502443676040001, 3.413445258888]}, {"abc": [0.418126, 0.980325, 0.418126], "label": "O", "properties": {"magmom": 0.036}, "species": [{"element": "O", "occu": 1.0}], "xyz": [34.580558242995004, 1.6373382480179999, 2.101035483636]}, {"abc": [0.513961, 0.084695, 0.084695], "label": "O", "properties": {"magmom": -0.057}, "species": [{"element": "O", "occu": 1.0}], "xyz": [13.040517553556002, -1.250186571612, 0.42558271977000006]}, {"abc": [0.187737, 0.187737, 0.187737], "label": "O", "properties": {"magmom": -0.018}, "species": [{"element": "O", "occu": 1.0}], "xyz": [10.695595791342, 0.0, 0.943357022982]}, {"abc": [0.308598, 0.308598, 0.308598], "label": "O", "properties": {"magmom": 0.011}, "species": [{"element": "O", "occu": 1.0}], "xyz": [17.581187885268, 0.0, 1.550669769828]}, {"abc": [0.418126, 0.418126, 0.980325], "label": "O", "properties": {"magmom": 0.029}, "species": [{"element": "O", "occu": 1.0}], "xyz": [34.331393332792004, 0.0, 4.926021367950001]}, {"abc": [0.084695, 0.084695, 0.513961], "label": "O", "properties": {"magmom": -0.059}, "species": [{"element": "O", "occu": 1.0}], "xyz": [12.850268150154001, 0.0, 2.5825954334460004]}, {"abc": [0.084695, 0.513961, 0.084695], "label": "O", "properties": {"magmom": -0.061}, "species": [{"element": "O", "occu": 1.0}], "xyz": [13.040517553556002, 1.250186571612, 0.42558271977000006]}, {"abc": [0.980325, 0.418126, 0.418126], "label": "O", "properties": {"magmom": 0.022}, "species": [{"element": "O", "occu": 1.0}], "xyz": [34.580558242995004, -1.6373382480179999, 2.101035483636]}, {"abc": [0.168002, 0.730009, 0.168002], "label": "O", "properties": {"magmom": -0.008}, "species": [{"element": "O", "occu": 1.0}], "xyz": [20.327027799179, 1.636779070674, 0.8441908977720002]}, {"abc": [0.269721, 0.831831, 0.831831], "label": "O", "properties": {"magmom": 0.016}, "species": [{"element": "O", "occu": 1.0}], "xyz": [36.632652789636, 1.6370790460200002, 4.1798559462660005]}, {"abc": [0.941116, 0.941116, 0.941116], "label": "O", "properties": {"magmom": -0.05}, "species": [{"element": "O", "occu": 1.0}], "xyz": [53.616475861256006, 0.0, 4.729000612776]}, {"abc": [0.168002, 0.168002, 0.730009], "label": "O", "properties": {"magmom": -0.007}, "species": [{"element": "O", "occu": 1.0}], "xyz": [20.0779479828, 0.0, 3.6682120039740003]}, {"abc": [0.058433, 0.058433, 0.058433], "label": "O", "properties": {"magmom": 0.016}, "species": [{"element": "O", "occu": 1.0}], "xyz": [3.328996142878, 0.0, 0.293619163638]}, {"abc": [0.831831, 0.831831, 0.269721], "label": "O", "properties": {"magmom": 0.016}, "species": [{"element": "O", "occu": 1.0}], "xyz": [36.881778255306, 0.0, 1.355317276806]}, {"abc": [0.730009, 0.168002, 0.168002], "label": "O", "properties": {"magmom": -0.007}, "species": [{"element": "O", "occu": 1.0}], "xyz": [20.327027799179, -1.636779070674, 0.8441908977720002]}, {"abc": [0.831831, 0.269721, 0.831831], "label": "O", "properties": {"magmom": 0.015}, "species": [{"element": "O", "occu": 1.0}], "xyz": [36.632652789636, -1.6370790460200002, 4.1798559462660005]}, {"abc": [0.916347, 0.48234, 0.916347], "label": "O", "properties": {"magmom": -0.032}, "species": [{"element": "O", "occu": 1.0}], "xyz": [43.899278569755005, -1.2639941746740002, 4.604539211442001]}, {"abc": [0.020107, 0.581539, 0.581539], "label": "O", "properties": {"magmom": 0.002}, "species": [{"element": "O", "occu": 1.0}], "xyz": [22.386201355202004, 1.635104451024, 2.9221671795540005]}, {"abc": [0.691343, 0.691343, 0.691343], "label": "O", "properties": {"magmom": 0.021}, "species": [{"element": "O", "occu": 1.0}], "xyz": [39.386616815938005, 0.0, 3.4739197618980007]}, {"abc": [0.916347, 0.916347, 0.48234], "label": "O", "properties": {"magmom": -0.024}, "species": [{"element": "O", "occu": 1.0}], "xyz": [44.091629170134006, 0.0, 2.42370351324]}, {"abc": [0.808801, 0.808801, 0.808801], "label": "O", "properties": {"magmom": -0.023}, "species": [{"element": "O", "occu": 1.0}], "xyz": [46.078336031966, 0.0, 4.064132821686]}, {"abc": [0.581539, 0.581539, 0.020107], "label": "O", "properties": {"magmom": 0.002}, "species": [{"element": "O", "occu": 1.0}], "xyz": [22.635026333306005, 0.0, 0.101035382802]}, {"abc": [0.48234, 0.916347, 0.916347], "label": "O", "properties": {"magmom": -0.025}, "species": [{"element": "O", "occu": 1.0}], "xyz": [43.899278569755005, 1.2639941746740002, 4.604539211442001]}, {"abc": [0.581539, 0.020107, 0.581539], "label": "O", "properties": {"magmom": 0.001}, "species": [{"element": "O", "occu": 1.0}], "xyz": [22.386201355202004, -1.635104451024, 2.9221671795540005]}, {"abc": [0.808849, 0.310658, 0.310658], "label": "O", "properties": {"magmom": -0.005}, "species": [{"element": "O", "occu": 1.0}], "xyz": [27.232988126339002, -1.4509225009620002, 1.561021034988]}, {"abc": [0.442876, 0.442876, 0.442876], "label": "O", "properties": {"magmom": -0.003}, "species": [{"element": "O", "occu": 1.0}], "xyz": [25.231162113416005, 0.0, 2.225401412136]}, {"abc": [0.310658, 0.310658, 0.808849], "label": "O", "properties": {"magmom": -0.006}, "species": [{"element": "O", "occu": 1.0}], "xyz": [27.012191369712, 0.0, 4.064374016214001]}, {"abc": [0.310658, 0.808849, 0.310658], "label": "O", "properties": {"magmom": -0.007}, "species": [{"element": "O", "occu": 1.0}], "xyz": [27.232988126339002, 1.4509225009620002, 1.561021034988]}], "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_Al2FeO4\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   5.81204136\n_cell_length_b   5.81204142\n_cell_length_c   23.37140860\n_cell_angle_alpha   60.17428620\n_cell_angle_beta   60.17428589\n_cell_angle_gamma   60.00000410\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   Al2FeO4\n_chemical_formula_sum   'Al16 Fe8 O32'\n_cell_volume   559.71425539\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  Al  Al0  1  0.00674184  0.49617817  0.12522545  1.0\n  Al  Al1  1  0.49617817  0.49617817  0.12522545  1.0\n  Al  Al2  1  0.00161869  0.49596031  0.37661517  1.0\n  Al  Al3  1  0.49617817  0.00674184  0.12522545  1.0\n  Al  Al4  1  0.49596031  0.49596031  0.37661517  1.0\n  Al  Al5  1  0.00035583  0.50103047  0.62439581  1.0\n  Al  Al6  1  0.88079041  0.88079041  0.21440719  1.0\n  Al  Al7  1  0.50031204  0.50031204  0.49976597  1.0\n  Al  Al8  1  0.49596031  0.00161869  0.37661517  1.0\n  Al  Al9  1  0.50103047  0.50103047  0.62439581  1.0\n  Al  Al10  1  0.00801098  0.49905922  0.87346765  1.0\n  Al  Al11  1  0.50287778  0.50287778  0.74784166  1.0\n  Al  Al12  1  0.50103047  0.00035583  0.62439581  1.0\n  Al  Al13  1  0.49905922  0.49905922  0.87346765  1.0\n  Al  Al14  1  0.49905922  0.00801098  0.87346765  1.0\n  Al  Al15  1  0.87763831  0.87763831  0.96677127  1.0\n  Fe  Fe16  1  0.12425916  0.12425916  0.03180563  1.0\n  Fe  Fe17  1  0.12065108  0.12065108  0.28451169  1.0\n  Fe  Fe18  1  0.49936925  0.49936925  0.00047306  1.0\n  Fe  Fe19  1  0.49668151  0.49668151  0.25248887  1.0\n  Fe  Fe20  1  0.12323272  0.12323272  0.53257546  1.0\n  Fe  Fe21  1  0.12746883  0.12746883  0.77939838  1.0\n  Fe  Fe22  1  0.87777280  0.87777280  0.46667040  1.0\n  Fe  Fe23  1  0.87228913  0.87228913  0.72078315  1.0\n  O  O24  1  0.25053593  0.25053593  0.07293889  1.0\n  O  O25  1  0.26046530  0.26046530  0.17965103  1.0\n  O  O26  1  0.25053593  0.70717259  0.07293889  1.0\n  O  O27  1  0.70717259  0.25053593  0.07293889  1.0\n  O  O28  1  0.24553698  0.24553698  0.32492923  1.0\n  O  O29  1  0.26926782  0.75464707  0.18035951  1.0\n  O  O30  1  0.75464707  0.26926782  0.18035951  1.0\n  O  O31  1  0.26134070  0.26134070  0.42899447  1.0\n  O  O32  1  0.74458568  0.74458568  0.06656074  1.0\n  O  O33  1  0.24553698  0.70920910  0.32492923  1.0\n  O  O34  1  0.75464707  0.75464707  0.18035951  1.0\n  O  O35  1  0.70920910  0.24553698  0.32492923  1.0\n  O  O36  1  0.26621377  0.26621377  0.56586170  1.0\n  O  O37  1  0.30341189  0.73249835  0.43289785  1.0\n  O  O38  1  0.75128197  0.75128197  0.31153852  1.0\n  O  O39  1  0.73249835  0.30341189  0.43289785  1.0\n  O  O40  1  0.26712737  0.26712737  0.67465447  1.0\n  O  O41  1  0.26621377  0.70412565  0.56586170  1.0\n  O  O42  1  0.73249835  0.73249835  0.43289785  1.0\n  O  O43  1  0.70412565  0.26621377  0.56586170  1.0\n  O  O44  1  0.26887296  0.26887296  0.81461301  1.0\n  O  O45  1  0.29705821  0.73598352  0.68274368  1.0\n  O  O46  1  0.73597342  0.73597342  0.57301993  1.0\n  O  O47  1  0.26639441  0.26639441  0.92520419  1.0\n  O  O48  1  0.73598352  0.29705821  0.68274368  1.0\n  O  O49  1  0.26887296  0.70380206  0.81461301  1.0\n  O  O50  1  0.73598352  0.73598352  0.68274368  1.0\n  O  O51  1  0.70380206  0.26887296  0.81461301  1.0\n  O  O52  1  0.25983736  0.75922148  0.93042992  1.0\n  O  O53  1  0.72739963  0.72739963  0.82945027  1.0\n  O  O54  1  0.75922148  0.25983736  0.93042992  1.0\n  O  O55  1  0.75922148  0.75922148  0.93042992  1.0\n", "composition": {"Al": 16.0, "Fe": 8.0, "O": 32.0}, "description": "", "elements": ["Al", "Fe", "O"], "formula": "Al2FeO4", "identifiers": {"materials_project_id": "mp-530513"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.04379999999999917, "density": 4.125120839561854, "energy_above_hull": 0.16192110357142742, "formation_energy_per_atom": -2.7416413992857147, "is_stable": false, "ordering": "Unknown", "theoretical": true, "total_magnetization": 32.0000006, "volume": 559.7142553939876}, "record_id": "mp-530513", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 5.812041364786201, "alpha": 60.17428620196151, "b": 5.812041419928881, "beta": 60.17428589041135, "c": 23.37140859741863, "gamma": 60.000004096068906, "matrix": [[5.0333755, 0.0, 2.90602063], [1.67779149, 4.74551212, 2.90602063], [-0.07106113, -0.05024781, 23.37124655]], "pbc": [true, true, true], "volume": 559.7142553939875}, "properties": {}, "sites": [{"abc": [0.00674184, 0.49617817, 0.12522545], "label": "Al", "properties": {}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [0.8575190614489347, 2.3483272147956558, 4.388170790584503]}, {"abc": [0.49617817, 0.49617817, 0.12522545], "label": "Al", "properties": {}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [3.3210358936808495, 2.3483272147956558, 5.8104828626359915]}, {"abc": [0.00161869, 0.49596031, 0.37661517], "label": "Al", "properties": {}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [0.8135027625285148, 2.3346615746386794, 10.247940831594933]}, {"abc": [0.49617817, 0.00674184, 0.12522545], "label": "Al", "properties": {}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [2.499863784310018, 0.025701178812336297, 4.388170790584503]}, {"abc": [0.49596031, 0.49596031, 0.37661517], "label": "Al", "properties": {}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [3.3017097612668245, 2.3346615746386794, 11.684507777582553]}, {"abc": [0.00035583, 0.50103047, 0.62439581], "label": "Al", "properties": {}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [0.798045412975, 2.34627164584862, 16.049947351696325]}, {"abc": [0.88079041, 0.88079041, 0.21440719], "label": "Al", "properties": {}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [5.895895507499041, 4.169028074089016, 10.130153503915011]}, {"abc": [0.50031204, 0.50031204, 0.49976597], "label": "Al", "properties": {}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [3.322163712983813, 2.3491247040968988, 14.587987921524673]}, {"abc": [0.49596031, 0.00161869, 0.37661517], "label": "Al", "properties": {}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [2.472307598078011, -0.011242574491754897, 10.247940831594933]}, {"abc": [0.50103047, 0.50103047, 0.62439581], "label": "Al", "properties": {}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [3.31812887942232, 2.34627164584862, 17.504918184454148]}, {"abc": [0.00801098, 0.49905922, 0.87346765], "label": "Al", "properties": {}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [0.8155699845575832, 2.3244017405894, 21.887584263657335]}, {"abc": [0.50287778, 0.50287778, 0.74784166], "label": "Al", "properties": {}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [3.3217542837198066, 2.348835194226929, 20.400738222318473]}, {"abc": [0.50103047, 0.00035583, 0.62439581], "label": "Al", "properties": {}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [2.4781012291715063, -0.029685926448016493, 16.049947351696325]}, {"abc": [0.49905922, 0.49905922, 0.87346765], "label": "Al", "properties": {}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [3.2872001650917033, 2.3244017405894, 23.314580579422525]}, {"abc": [0.49905922, 0.00801098, 0.87346765], "label": "Al", "properties": {}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [2.463323606840226, -0.005873633835268906, 21.887584263657335]}, {"abc": [0.87763831, 0.87763831, 0.96677127], "label": "Al", "properties": {}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [5.821277396333652, 4.1162650979928985, 27.695519777703286]}, {"abc": [0.12425916, 0.12425916, 0.03180563], "label": "Fe", "properties": {}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [0.8316638287889665, 0.5880751865478488, 1.465536585261018]}, {"abc": [0.12065108, 0.12065108, 0.28451169], "label": "Fe", "properties": {}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [0.7894918232142395, 0.5582550730891908, 7.350621908370729]}, {"abc": [0.49936925, 0.49936925, 0.00047306], "label": "Fe", "properties": {}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [3.3513168102428996, 2.3697390580013113, 2.913410686868198]}, {"abc": [0.49668151, 0.49668151, 0.25248887], "label": "Fe", "properties": {}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [3.3153704100407317, 2.3443211127180263, 8.7877130611]}, {"abc": [0.12323272, 0.12323272, 0.53257546], "label": "Fe", "properties": {}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [0.789189948554043, 0.5580416158158238, 13.163186035361688]}, {"abc": [0.12746883, 0.12746883, 0.77939838], "label": "Fe", "properties": {}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [0.8000796745469524, 0.5657418159746718, 18.956365798974513]}, {"abc": [0.8777728, 0.8777728, 0.4666704], "label": "Fe", "properties": {}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [5.85771771411832, 4.142032295414512, 16.008320706492846]}, {"abc": [0.87228913, 0.87228913, 0.72078315], "label": "Fe", "properties": {}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [5.80285834986786, 4.103240863786854, 21.915381121945135]}, {"abc": [0.25053593, 0.25053593, 0.07293889], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.676205343280605, 1.185256272824141, 3.160797943545801]}, {"abc": [0.2604653, 0.2604653, 0.17965103], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.735259918202983, 1.2270141671676917, 5.712503585489724]}, {"abc": [0.25053593, 0.70717259, 0.07293889], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.442346445450628, 3.3522310772904595, 4.487793497920097]}, {"abc": [0.70717259, 0.25053593, 0.07293889], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [3.974629120126435, 1.185256272824141, 4.487793497920097]}, {"abc": [0.24553698, 0.24553698, 0.32492923], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.6247498367464603, 1.1488717322857112, 9.021072204247451]}, {"abc": [0.26926782, 0.75464707, 0.18035951], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.608649929538998, 3.572124146617315, 7.19074436955137]}, {"abc": [0.75464707, 0.26926782, 0.18035951], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [4.23738077962479, 1.2687510329458054, 7.19074436955137]}, {"abc": [0.2613407, 0.2613407, 0.42899447], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.723416247181542, 1.2186394266796732, 11.54505845827386]}, {"abc": [0.74458568, 0.74458568, 0.06656074], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [4.992308955444667, 3.530095837401462, 5.883170158855604]}, {"abc": [0.24553698, 0.7092091, 0.32492923], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.402694973832719, 3.3492333974518056, 10.368512950523288]}, {"abc": [0.75464707, 0.75464707, 0.18035951], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [5.051745954697373, 3.572124146617315, 8.601266483425299]}, {"abc": [0.7092091, 0.24553698, 0.32492923], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [3.9585857255875205, 1.1488717322857112, 10.368512950523288]}, {"abc": [0.26621377, 0.26621377, 0.5658617], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.7463942936817314, 1.2348873608580155, 14.772138719122285]}, {"abc": [0.30341189, 0.73249835, 0.43289785], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.7254032612081662, 3.454327628888793, 13.127738911583167]}, {"abc": [0.75128197, 0.75128197, 0.31153852], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [5.019840477976443, 3.5495635658118347, 11.647525368276188]}, {"abc": [0.73249835, 0.30341189, 0.43289785], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [4.16523892529167, 1.4180926324308982, 13.127738911583167]}, {"abc": [0.26712737, 0.26712737, 0.67465447], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.744794678671765, 1.2337562622945135, 17.320071250544864]}, {"abc": [0.26621377, 0.70412565, 0.5658617], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.481119119315632, 3.313003494890001, 16.04471967652437]}, {"abc": [0.73249835, 0.73249835, 0.43289785], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [4.885156536353896, 3.454327628888793, 14.374673016396837]}, {"abc": [0.70412565, 0.26621377, 0.5658617], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [3.9505692216326715, 1.2348873608580155, 16.04471967652437]}, {"abc": [0.26887296, 0.26887296, 0.81461301], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.746564012652289, 1.2350073706702671, 20.601222236765942]}, {"abc": [0.29705821, 0.73598352, 0.68274368], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.6815158655229414, 3.4583123395689213, 18.95861145476519]}, {"abc": [0.73597342, 0.73597342, 0.57301993], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [4.898521078083085, 3.463777788038997, 17.669697945397047]}, {"abc": [0.26639441, 0.26639441, 0.92520419], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.7220713154903913, 1.2176884170049254, 23.1714705359364]}, {"abc": [0.73598352, 0.29705821, 0.68274368], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [4.154366617343235, 1.3753869611891643, 18.95861145476519]}, {"abc": [0.26887296, 0.70380206, 0.81461301], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.4762843553856477, 3.298968686060959, 21.865135173953277]}, {"abc": [0.73598352, 0.73598352, 0.68274368], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [4.890791767206847, 3.4583123395689213, 20.23413746065434]}, {"abc": [0.70380206, 0.26887296, 0.81461301], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [3.935725488829339, 1.2350073706702671, 21.865135173953277]}, {"abc": [0.25983736, 0.75922148, 0.93042992], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.515556938476876, 3.556142669265862, 24.706713070040642]}, {"abc": [0.72739963, 0.72739963, 0.82945027], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [4.8227587119292075, 3.4102057006771065, 23.612963423202803]}, {"abc": [0.75922148, 0.25983736, 0.93042992], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [4.191282306396797, 1.186309275270328, 24.706713070040642]}, {"abc": [0.75922148, 0.75922148, 0.93042992], "label": "O", "properties": {}, "species": [{"element": "O", "occu": 1.0}], "xyz": [5.029144733173935, 3.556142669265862, 26.157933625055037]}], "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_Al2FeO4\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   5.82755134\n_cell_length_b   5.83616304\n_cell_length_c   35.04382105\n_cell_angle_alpha   59.99175739\n_cell_angle_beta   60.10591032\n_cell_angle_gamma   59.94658287\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   Al2FeO4\n_chemical_formula_sum   'Al24 Fe12 O48'\n_cell_volume   843.05012354\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  Al  Al0  1  0.49509787  0.49670379  0.08343444  1.0\n  Al  Al1  1  0.49582023  0.00917518  0.08332885  1.0\n  Al  Al2  1  0.00776481  0.49807183  0.08308696  1.0\n  Al  Al3  1  0.49757989  0.49388067  0.25103416  1.0\n  Al  Al4  1  0.50022500  0.49993880  0.33323837  1.0\n  Al  Al5  1  0.49864369  0.00233450  0.25077464  1.0\n  Al  Al6  1  0.88161041  0.88176532  0.14284261  1.0\n  Al  Al7  1  0.00452713  0.49496854  0.25103163  1.0\n  Al  Al8  1  0.50088607  0.50273284  0.41616043  1.0\n  Al  Al9  1  0.50065968  0.50004559  0.49968854  1.0\n  Al  Al10  1  0.50107706  0.00154414  0.41634648  1.0\n  Al  Al11  1  0.00076342  0.50266130  0.41624494  1.0\n  Al  Al12  1  0.49816275  0.49973306  0.58332156  1.0\n  Al  Al13  1  0.50066561  0.50057981  0.66643855  1.0\n  Al  Al14  1  0.49935091  0.99990677  0.58292860  1.0\n  Al  Al15  1  0.99992639  0.49977470  0.58296686  1.0\n  Al  Al16  1  0.50011772  0.49794285  0.75005385  1.0\n  Al  Al17  1  0.00557088  0.49883489  0.91596856  1.0\n  Al  Al18  1  0.50142573  0.50115305  0.83249667  1.0\n  Al  Al19  1  0.50125820  0.99918666  0.74978739  1.0\n  Al  Al20  1  0.00174032  0.49779178  0.75015236  1.0\n  Al  Al21  1  0.49748119  0.49971717  0.91604643  1.0\n  Al  Al22  1  0.49623717  0.00684027  0.91625595  1.0\n  Al  Al23  1  0.87698396  0.87772166  0.97802681  1.0\n  Fe  Fe24  1  0.12201194  0.12326092  0.02233804  1.0\n  Fe  Fe25  1  0.12177220  0.12049865  0.18933580  1.0\n  Fe  Fe26  1  0.49601885  0.49763033  0.16823649  1.0\n  Fe  Fe27  1  0.12253464  0.12346461  0.35542540  1.0\n  Fe  Fe28  1  0.12476578  0.12489080  0.52054691  1.0\n  Fe  Fe29  1  0.88046782  0.87955065  0.30990010  1.0\n  Fe  Fe30  1  0.12563665  0.12563675  0.68729007  1.0\n  Fe  Fe31  1  0.12353649  0.12377803  0.85461398  1.0\n  Fe  Fe32  1  0.87577041  0.87632711  0.47848285  1.0\n  Fe  Fe33  1  0.87405332  0.87692570  0.64562002  1.0\n  Fe  Fe34  1  0.87334146  0.87385038  0.81321244  1.0\n  Fe  Fe35  1  0.50192084  0.50181636  0.99957944  1.0\n  O  O36  1  0.25578148  0.25731014  0.04678542  1.0\n  O  O37  1  0.25967848  0.26344138  0.11882279  1.0\n  O  O38  1  0.25096206  0.70981574  0.04807184  1.0\n  O  O39  1  0.70828254  0.25160696  0.04836865  1.0\n  O  O40  1  0.24865747  0.24526295  0.21660457  1.0\n  O  O41  1  0.27032797  0.75903091  0.11913486  1.0\n  O  O42  1  0.74661246  0.74704017  0.04359360  1.0\n  O  O43  1  0.75658868  0.27132898  0.11945279  1.0\n  O  O44  1  0.26313595  0.25775639  0.28638618  1.0\n  O  O45  1  0.24831833  0.70607361  0.21696717  1.0\n  O  O46  1  0.70792455  0.24646979  0.21671318  1.0\n  O  O47  1  0.75469782  0.75665571  0.11986721  1.0\n  O  O48  1  0.30503955  0.73207060  0.28870288  1.0\n  O  O49  1  0.26409866  0.26645955  0.37824913  1.0\n  O  O50  1  0.75349511  0.75196078  0.20754619  1.0\n  O  O51  1  0.73369303  0.30353095  0.28885092  1.0\n  O  O52  1  0.26624357  0.26775052  0.45075995  1.0\n  O  O53  1  0.26588968  0.70247795  0.37764708  1.0\n  O  O54  1  0.70126235  0.26614373  0.37816243  1.0\n  O  O55  1  0.73272690  0.73013853  0.28916106  1.0\n  O  O56  1  0.26555239  0.26621529  0.54402364  1.0\n  O  O57  1  0.29773775  0.73626648  0.45558770  1.0\n  O  O58  1  0.73534495  0.73672443  0.38203170  1.0\n  O  O59  1  0.73588436  0.29832538  0.45558240  1.0\n  O  O60  1  0.26535455  0.26241953  0.61729818  1.0\n  O  O61  1  0.26339342  0.70181309  0.54464384  1.0\n  O  O62  1  0.73346559  0.73366071  0.45597202  1.0\n  O  O63  1  0.70200414  0.26368032  0.54462232  1.0\n  O  O64  1  0.26513054  0.26469344  0.71122581  1.0\n  O  O65  1  0.29563795  0.73323958  0.62282904  1.0\n  O  O66  1  0.73197275  0.73379047  0.54939756  1.0\n  O  O67  1  0.73274214  0.29750633  0.62240256  1.0\n  O  O68  1  0.26647297  0.26222781  0.78417489  1.0\n  O  O69  1  0.26608472  0.70187844  0.71100486  1.0\n  O  O70  1  0.70312079  0.26448654  0.71123505  1.0\n  O  O71  1  0.73347888  0.73411923  0.62237164  1.0\n  O  O72  1  0.26670400  0.26956896  0.87681936  1.0\n  O  O73  1  0.29669192  0.73289418  0.78889291  1.0\n  O  O74  1  0.73640709  0.73001779  0.71638252  1.0\n  O  O75  1  0.73403729  0.29412564  0.78962537  1.0\n  O  O76  1  0.26826413  0.70244854  0.87631668  1.0\n  O  O77  1  0.26426444  0.26630861  0.95073752  1.0\n  O  O78  1  0.70097266  0.26874354  0.87688351  1.0\n  O  O79  1  0.73644371  0.73232332  0.78908444  1.0\n  O  O80  1  0.25855756  0.76083973  0.95274169  1.0\n  O  O81  1  0.72708629  0.73054674  0.88568167  1.0\n  O  O82  1  0.76031072  0.25963786  0.95267760  1.0\n  O  O83  1  0.75805818  0.75853824  0.95366743  1.0\n", "composition": {"Al": 24.0, "Fe": 12.0, "O": 48.0}, "description": "", "elements": ["Al", "Fe", "O"], "formula": "Al2FeO4", "identifiers": {"materials_project_id": "mp-530567"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 2.0381, "density": 4.108099046520186, "energy_above_hull": 0.033443453333331874, "formation_energy_per_atom": -2.8701190495238103, "is_stable": false, "ordering": "FM", "theoretical": true, "total_magnetization": 47.9999916, "volume": 843.0501235412115}, "record_id": "mp-530567", "smiles": null, "source_name": "materials-project", "structure": {"@class": 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"species": [{"element": "O", "occu": 1.0}], "xyz": [2.6953675142313647, 3.5065525858549194, 24.827396654661246]}, {"abc": [0.73197275, 0.73379047, 0.54939756], "label": "O", "properties": {"magmom": 0.025}, "species": [{"element": "O", "occu": 1.0}], "xyz": [4.902658954758737, 3.510633907225529, 23.526239992362886]}, {"abc": [0.73274214, 0.29750633, 0.62240256], "label": "O", "properties": {"magmom": 0.027}, "species": [{"element": "O", "occu": 1.0}], "xyz": [4.167850986802137, 1.4331197583532724, 24.813381512895624]}, {"abc": [0.26647297, 0.26222781, 0.78417489], "label": "O", "properties": {"magmom": 0.027}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.746397000697858, 1.2649339881769606, 29.02180377158311]}, {"abc": [0.26608472, 0.70187844, 0.71100486], "label": "O", "properties": {"magmom": 0.026}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.4888083280281763, 3.3584882596477246, 27.739815256513005]}, {"abc": [0.70312079, 0.26448654, 0.71123505], "label": "O", "properties": {"magmom": 0.026}, "species": [{"element": "O", "occu": 1.0}], "xyz": [3.9581200447190343, 1.2771634322607865, 27.743772522053504]}, {"abc": [0.73347888, 0.73411923, 0.62237164], "label": "O", "properties": {"magmom": 0.026}, "species": [{"element": "O", "occu": 1.0}], "xyz": [4.907050617776218, 3.513493573201053, 26.088872777964106]}, {"abc": [0.266704, 0.26956896, 0.87681936], "label": "O", "properties": {"magmom": 0.026}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.7551496809401743, 1.3015442310671312, 32.29051688747979]}, {"abc": [0.29669192, 0.73289418, 0.78889291], "label": "O", "properties": {"magmom": 0.027}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.691538332226808, 3.507834739313753, 30.64896299784017]}, {"abc": [0.73640709, 0.73001779, 0.71638252], "label": "O", "properties": {"magmom": 0.026}, "species": [{"element": "O", "occu": 1.0}], "xyz": [4.910072735362972, 3.495623277808392, 29.379924131878674]}, {"abc": [0.73403729, 0.29412564, 0.78962537], "label": "O", "properties": {"magmom": 0.027}, "species": [{"element": "O", "occu": 1.0}], "xyz": [4.160066486625593, 1.4199612921144633, 30.66740406974867]}, {"abc": [0.26826413, 0.70244854, 0.87631668], "label": "O", "properties": {"magmom": 0.026}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.492241225610798, 3.3641264392428125, 33.540976318436044]}, {"abc": [0.26426444, 0.26630861, 0.95073752], "label": "O", "properties": {"magmom": 0.019}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.733529289551595, 1.2872942900398245, 34.86426819800922]}, {"abc": [0.70097266, 0.26874354, 0.87688351], "label": "O", "properties": {"magmom": 0.026}, "species": [{"element": "O", "occu": 1.0}], "xyz": [3.9459012020894413, 1.3003475895107328, 33.554891164752995]}, {"abc": [0.73644371, 0.73232332, 0.78908444], "label": "O", "properties": {"magmom": 0.027}, "species": [{"element": "O", "occu": 1.0}], "xyz": [4.910390388627763, 3.5078877988045294, 31.93451036954328]}, {"abc": [0.25855756, 0.76083973, 0.95274169], "label": "O", "properties": {"magmom": 0.025}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.5376610217830757, 3.643631600400343, 36.361371208004755]}, {"abc": [0.72708629, 0.73054674, 0.88568167], "label": "O", "properties": {"magmom": 0.019}, "species": [{"element": "O", "occu": 1.0}], "xyz": [4.855178675041291, 3.501063095827459, 35.28720903071025]}, {"abc": [0.76031072, 0.25963786, 0.9526776], "label": "O", "properties": {"magmom": 0.025}, "species": [{"element": "O", "occu": 1.0}], "xyz": [4.226184823987445, 1.2586679642848773, 36.35720884921562]}, {"abc": [0.75805818, 0.75853824, 0.95366743], "label": "O", "properties": {"magmom": 0.029}, "species": [{"element": "O", "occu": 1.0}], "xyz": [5.055166120231156, 3.635827803577319, 37.84157758926678]}], "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_Al2FeO4\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   5.83802266\n_cell_length_b   5.83802221\n_cell_length_c   40.76520058\n_cell_angle_alpha   60.14573825\n_cell_angle_beta   60.14574148\n_cell_angle_gamma   59.67477406\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   Al2FeO4\n_chemical_formula_sum   'Al28 Fe14 O56'\n_cell_volume   982.14545976\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  Al  Al0  1  0.13622987  0.13622987  0.01493596  1.0\n  Al  Al1  1  0.50786158  0.50786158  0.99745809  1.0\n  Al  Al2  1  0.49954540  0.49954540  0.07139462  1.0\n  Al  Al3  1  0.49492370  0.99857670  0.21526944  1.0\n  Al  Al4  1  0.49131517  0.49131517  0.14535497  1.0\n  Al  Al5  1  0.49408562  0.49408562  0.21527400  1.0\n  Al  Al6  1  0.50016607  0.00011542  0.35719868  1.0\n  Al  Al7  1  0.86292280  0.86292280  0.12786940  1.0\n  Al  Al8  1  0.49788750  0.49788750  0.28602842  1.0\n  Al  Al9  1  0.99857670  0.49492370  0.21526944  1.0\n  Al  Al10  1  0.49948261  0.49948261  0.35738894  1.0\n  Al  Al11  1  0.49958797  0.99966469  0.49992938  1.0\n  Al  Al12  1  0.49972929  0.49972929  0.42859330  1.0\n  Al  Al13  1  0.00011542  0.50016607  0.35719868  1.0\n  Al  Al14  1  0.49872477  0.49872477  0.50030348  1.0\n  Al  Al15  1  0.50358626  0.00273206  0.64303685  1.0\n  Al  Al16  1  0.50112476  0.50112476  0.57147981  1.0\n  Al  Al17  1  0.99966469  0.49958797  0.49992938  1.0\n  Al  Al18  1  0.50442624  0.50442624  0.64243521  1.0\n  Al  Al19  1  0.99875360  0.49850770  0.78556309  1.0\n  Al  Al20  1  0.49850770  0.99875360  0.78556309  1.0\n  Al  Al21  1  0.50041157  0.50041157  0.71425723  1.0\n  Al  Al22  1  0.00273206  0.50358626  0.64303685  1.0\n  Al  Al23  1  0.49832506  0.49832506  0.78577230  1.0\n  Al  Al24  1  0.50428029  0.00069153  0.92754501  1.0\n  Al  Al25  1  0.50128778  0.50128778  0.85680623  1.0\n  Al  Al26  1  0.50507271  0.50507271  0.92756496  1.0\n  Al  Al27  1  0.00069153  0.50428029  0.92754501  1.0\n  Fe  Fe28  1  0.12622324  0.12622324  0.15955264  1.0\n  Fe  Fe29  1  0.49951635  0.99951267  0.07141091  1.0\n  Fe  Fe30  1  0.11961596  0.11961596  0.30507373  1.0\n  Fe  Fe31  1  0.99951267  0.49951635  0.07141091  1.0\n  Fe  Fe32  1  0.12355232  0.12355232  0.44662700  1.0\n  Fe  Fe33  1  0.12781528  0.12781528  0.58925046  1.0\n  Fe  Fe34  1  0.87443484  0.87443484  0.26755263  1.0\n  Fe  Fe35  1  0.12510040  0.12510040  0.73171680  1.0\n  Fe  Fe36  1  0.87440576  0.87440576  0.41100607  1.0\n  Fe  Fe37  1  0.12480112  0.12480112  0.87522344  1.0\n  Fe  Fe38  1  0.87558691  0.87558691  0.55361387  1.0\n  Fe  Fe39  1  0.87662431  0.87662431  0.69656122  1.0\n  Fe  Fe40  1  0.87852103  0.87852103  0.83789276  1.0\n  Fe  Fe41  1  0.87300088  0.87300088  0.98325927  1.0\n  O  O42  1  0.27768674  0.27768674  0.02811349  1.0\n  O  O43  1  0.28125421  0.28125421  0.09990211  1.0\n  O  O44  1  0.28004324  0.74932259  0.03200299  1.0\n  O  O45  1  0.74932259  0.28004324  0.03200299  1.0\n  O  O46  1  0.25885744  0.25885744  0.18269921  1.0\n  O  O47  1  0.24978302  0.71897036  0.11082392  1.0\n  O  O48  1  0.71897036  0.24978302  0.11082392  1.0\n  O  O49  1  0.25357130  0.69989564  0.18296958  1.0\n  O  O50  1  0.26144404  0.26144404  0.24460809  1.0\n  O  O51  1  0.71776594  0.71776594  0.04291913  1.0\n  O  O52  1  0.69989564  0.25357130  0.18296958  1.0\n  O  O53  1  0.72143029  0.72143029  0.11469969  1.0\n  O  O54  1  0.26640694  0.26640694  0.32356635  1.0\n  O  O55  1  0.29872598  0.73421963  0.24730350  1.0\n  O  O56  1  0.73421963  0.29872598  0.24730350  1.0\n  O  O57  1  0.26637035  0.70169137  0.32369112  1.0\n  O  O58  1  0.74003957  0.74003957  0.18252876  1.0\n  O  O59  1  0.26619340  0.26619340  0.38616302  1.0\n  O  O60  1  0.70169137  0.26637035  0.32369112  1.0\n  O  O61  1  0.73057108  0.73057108  0.24807219  1.0\n  O  O62  1  0.26604257  0.26604257  0.46636798  1.0\n  O  O63  1  0.29730812  0.73712406  0.39033748  1.0\n  O  O64  1  0.73712406  0.29730812  0.39033748  1.0\n  O  O65  1  0.73412743  0.73412743  0.32785871  1.0\n  O  O66  1  0.26545493  0.26545493  0.52896425  1.0\n  O  O67  1  0.26567628  0.70265343  0.46650190  1.0\n  O  O68  1  0.73383075  0.73383075  0.39073369  1.0\n  O  O69  1  0.70265343  0.26567628  0.46650190  1.0\n  O  O70  1  0.26743468  0.26743468  0.60972310  1.0\n  O  O71  1  0.29691189  0.73377165  0.53362650  1.0\n  O  O72  1  0.73377165  0.29691189  0.53362650  1.0\n  O  O73  1  0.27091402  0.27091402  0.67176011  1.0\n  O  O74  1  0.26859260  0.70598339  0.60921508  1.0\n  O  O75  1  0.73201069  0.73201069  0.47108311  1.0\n  O  O76  1  0.70598339  0.26859260  0.60921508  1.0\n  O  O77  1  0.73531580  0.73531580  0.53317983  1.0\n  O  O78  1  0.26593906  0.26593906  0.75193535  1.0\n  O  O79  1  0.29942224  0.73946175  0.67605860  1.0\n  O  O80  1  0.73946175  0.29942224  0.67605860  1.0\n  O  O81  1  0.73787974  0.73787974  0.61390753  1.0\n  O  O82  1  0.26455629  0.26455629  0.81498444  1.0\n  O  O83  1  0.26131578  0.70194197  0.75263694  1.0\n  O  O84  1  0.70194197  0.26131578  0.75263694  1.0\n  O  O85  1  0.73418544  0.73418544  0.67707292  1.0\n  O  O86  1  0.26851341  0.26851341  0.89477995  1.0\n  O  O87  1  0.29680233  0.73249762  0.81927052  1.0\n  O  O88  1  0.25911688  0.25911688  0.96030146  1.0\n  O  O89  1  0.73249762  0.29680233  0.81927052  1.0\n  O  O90  1  0.73091009  0.73091009  0.75676984  1.0\n  O  O91  1  0.26509943  0.70051396  0.89553670  1.0\n  O  O92  1  0.70051396  0.26509943  0.89553670  1.0\n  O  O93  1  0.73283834  0.73283834  0.81907405  1.0\n  O  O94  1  0.29927600  0.74557484  0.95986735  1.0\n  O  O95  1  0.74557484  0.29927600  0.95986735  1.0\n  O  O96  1  0.73772218  0.73772218  0.89825834  1.0\n  O  O97  1  0.74030746  0.74030746  0.96013538  1.0\n", "composition": {"Al": 28.0, "Fe": 14.0, "O": 56.0}, "description": "", "elements": ["Al", "Fe", "O"], "formula": "Al2FeO4", "identifiers": {"materials_project_id": "mp-531674"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 2.8188999999999993, "density": 4.114009389684188, "energy_above_hull": 0.022356451734692584, "formation_energy_per_atom": -2.8812060511224495, "is_stable": false, "ordering": "Unknown", "theoretical": true, "total_magnetization": 40.094157, "volume": 982.1454597554881}, "record_id": "mp-531674", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 5.838022656607116, "alpha": 60.14573824889836, "b": 5.83802220731759, "beta": 60.14574147926385, "c": 40.765200578119774, "gamma": 59.67477406376868, "matrix": [[5.06153352, 0.0215891, 2.90910998], [1.70753188, 4.76486276, 2.90911001], [-0.02383063, -0.01685053, 40.76519013]], "pbc": [true, true, true], "volume": 982.1454597554882}, "properties": {}, "sites": [{"abc": [0.13622987, 0.13622987, 0.01493596], "label": "Al", "properties": {}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [0.9217929661270433, 0.6518060358069995, 1.401482602043176]}, {"abc": [0.50786158, 0.50786158, 0.99745809], "label": "Al", "properties": {}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [3.4139781944840353, 2.4140473067442514, 43.61641908246564]}, {"abc": [0.4995454, 0.4995454, 0.07139462], "label": "Al", "properties": {}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [3.379754104095949, 2.389846971798295, 5.816880290751646]}, {"abc": [0.4949237, 0.9985767, 0.21526944], "label": "Al", "properties": {}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [4.205044440892673, 4.765138483928559, 13.12025659950992]}, 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{"cif": "# generated using pymatgen\ndata_Al4(FeO4)3\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   5.69413988\n_cell_length_b   5.69413988\n_cell_length_c   14.09918169\n_cell_angle_alpha   89.08106599\n_cell_angle_beta   89.08106599\n_cell_angle_gamma   62.40787588\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   Al4(FeO4)3\n_chemical_formula_sum   'Al8 Fe6 O24'\n_cell_volume   405.07786941\n_cell_formula_units_Z   2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n  1  'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n  Al  Al0  1  0.84659500  0.84659500  0.95641400  1.0\n  Al  Al1  1  0.50393200  0.50393200  0.61713900  1.0\n  Al  Al2  1  0.17423200  0.17423200  0.29559400  1.0\n  Al  Al3  1  0.50095500  0.50095500  0.99715300  1.0\n  Al  Al4  1  0.82798800  0.82798800  0.33378400  1.0\n  Al  Al5  1  0.99858100  0.99858100  0.50619900  1.0\n  Al  Al6  1  0.82630200  0.82630200  0.71380100  1.0\n  Al  Al7  1  0.15388600  0.15388600  0.03717700  1.0\n  Fe  Fe8  1  0.84235000  0.33178900  0.82684800  1.0\n  Fe  Fe9  1  0.49985700  0.00002900  0.50234200  1.0\n  Fe  Fe10  1  0.16793900  0.66355500  0.16619900  1.0\n  Fe  Fe11  1  0.33178900  0.84235000  0.82684800  1.0\n  Fe  Fe12  1  0.00002900  0.49985700  0.50234200  1.0\n  Fe  Fe13  1  0.66355500  0.16793900  0.16619900  1.0\n  O  O14  1  0.66580300  0.66580300  0.92223500  1.0\n  O  O15  1  0.33202800  0.33202800  0.57268100  1.0\n  O  O16  1  0.99446300  0.99446300  0.25593700  1.0\n  O  O17  1  0.51844000  0.51844000  0.74587100  1.0\n  O  O18  1  0.15592700  0.15592700  0.42309100  1.0\n  O  O19  1  0.84566700  0.84566700  0.08840100  1.0\n  O  O20  1  0.67607500  0.19168500  0.92057700  1.0\n  O  O21  1  0.32473300  0.83523900  0.57094400  1.0\n  O  O22  1  0.00830200  0.51686100  0.25783600  1.0\n  O  O23  1  0.19168500  0.67607500  0.92057700  1.0\n  O  O24  1  0.83523900  0.32473300  0.57094400  1.0\n  O  O25  1  0.51686100  0.00830200  0.25783600  1.0\n  O  O26  1  0.49659000  0.98976800  0.75569600  1.0\n  O  O27  1  0.11384600  0.69175600  0.42528400  1.0\n  O  O28  1  0.81430300  0.32641500  0.07915900  1.0\n  O  O29  1  0.98976800  0.49659000  0.75569600  1.0\n  O  O30  1  0.69175600  0.11384600  0.42528400  1.0\n  O  O31  1  0.32641500  0.81430300  0.07915900  1.0\n  O  O32  1  0.15805600  0.15805600  0.91107400  1.0\n  O  O33  1  0.83861900  0.83861900  0.58623000  1.0\n  O  O34  1  0.48532000  0.48532000  0.23036800  1.0\n  O  O35  1  0.99251700  0.99251700  0.75972100  1.0\n  O  O36  1  0.68220600  0.68220600  0.42382400  1.0\n  O  O37  1  0.33367000  0.33367000  0.07539800  1.0\n", "composition": {"Al": 8.0, "Fe": 6.0, "O": 24.0}, "description": "", "elements": ["Al", "Fe", "O"], "formula": "Al4(FeO4)3", "identifiers": {"materials_project_id": "mp-1253012"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 3.832475742702378, "energy_above_hull": 0.18036471171052693, "formation_energy_per_atom": -2.2969350371052624, "is_stable": false, "ordering": "FM", "theoretical": true, "total_magnetization": 24.0020582, "volume": 405.07786940616677}, "record_id": "mp-1253012", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 5.6941398800108525, "alpha": 89.08106599442837, "b": 5.6941398800108525, "beta": 89.08106599442837, "c": 14.099181689851152, "gamma": 62.40787588083251, "matrix": [[2.950053, 4.870361, 0.0], [-2.950053, 4.870361, 0.0], [0.0, 0.264365, 14.096703]], "pbc": [true, true, true], "volume": 405.07786940616677}, "properties": {}, "sites": [{"abc": [0.846595, 0.846595, 0.956414], "label": "Al", "properties": {"magmom": 0.012}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [0.0, 8.4992889287, 13.482284103042]}, {"abc": [0.503932, 0.503932, 0.617139], "label": "Al", "properties": {"magmom": 0.014}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [0.0, 5.071811470639, 8.699625192716999]}, {"abc": [0.174232, 0.174232, 0.295594], "label": "Al", "properties": {"magmom": 0.011}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [0.0, 1.7752901833139998, 4.166900826582]}, {"abc": [0.500955, 0.500955, 0.997153], "label": "Al", "properties": {"magmom": 0.004}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [0.0, 5.143275742355, 14.056569686559]}, {"abc": [0.827988, 0.827988, 0.333784], "label": "Al", "properties": {"magmom": 0.012}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [0.0, 8.153441734495999, 4.705253914152]}, {"abc": [0.998581, 0.998581, 0.506199], "label": "Al", "properties": {"magmom": 0.01}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [0.0, 9.860721214117001, 7.135736961896999]}, {"abc": [0.826302, 0.826302, 0.713801], "label": "Al", "properties": {"magmom": 0.025}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [0.0, 8.237482071409, 10.062240698103]}, {"abc": [0.153886, 0.153886, 0.037177], "label": "Al", "properties": {"magmom": 0.014}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [0.0, 1.508789043297, 0.524073127431]}, {"abc": [0.84235, 0.331789, 0.826848], "label": "Fe", "properties": {"magmom": 3.978}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [1.506182009733, 5.9370704656990005, 11.655830682144]}, {"abc": [0.499857, 2.9e-05, 0.502342], "label": "Fe", "properties": {"magmom": 3.918}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [1.474519090884, 2.567426921676, 7.081365978426]}, {"abc": [0.167939, 0.663555, 0.166199], "label": "Fe", "properties": {"magmom": 3.94}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [-1.462093467648, 4.093613147968999, 2.3428579418970004]}, {"abc": [0.331789, 0.84235, 0.826848], "label": "Fe", "properties": {"magmom": 3.978}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [-1.506182009733, 5.9370704656990005, 11.655830682144]}, {"abc": [2.9e-05, 0.499857, 0.502342], "label": "Fe", "properties": {"magmom": 3.918}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [-1.474519090884, 2.567426921676, 7.081365978426]}, {"abc": [0.663555, 0.167939, 0.166199], "label": "Fe", "properties": {"magmom": 3.94}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [1.462093467648, 4.093613147968999, 2.3428579418970004]}, {"abc": [0.665803, 0.665803, 0.922235], "label": "O", "properties": {"magmom": 0.054}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 6.729208585541, 13.000472891205]}, {"abc": [0.332028, 0.332028, 0.572681], "label": "O", "properties": {"magmom": 0.073}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 3.3855892567809995, 8.072913970743]}, {"abc": [0.994463, 0.994463, 0.255937], "label": "O", "properties": {"magmom": 0.133}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 9.754448407291, 3.6078678757110003]}, {"abc": [0.51844, 0.51844, 0.745871], "label": "O", "properties": {"magmom": -0.092}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 5.247162100594999, 10.514321963313]}, {"abc": [0.155927, 0.155927, 0.423091], "label": "O", "properties": {"magmom": 0.129}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 1.6306920115090002, 5.964188168973]}, {"abc": [0.845667, 0.845667, 0.088401], "label": "O", "properties": {"magmom": -0.014}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 8.260777281939, 1.2461626419029999]}, {"abc": [0.676075, 0.191685, 0.920577], "label": "O", "properties": {"magmom": -0.038}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.42897617267, 4.469672799965, 12.977100557631]}, {"abc": [0.324733, 0.835239, 0.570944], "label": "O", "properties": {"magmom": 0.036}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-1.506019756818, 5.800420000452, 8.048427997632]}, {"abc": [0.008302, 0.516861, 0.257836], "label": "O", "properties": {"magmom": -0.011}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-1.500276003627, 2.625896207983, 3.634637514708]}, {"abc": [0.191685, 0.676075, 0.920577], "label": "O", "properties": {"magmom": -0.038}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-1.42897617267, 4.469672799965, 12.977100557631]}, {"abc": [0.835239, 0.324733, 0.570944], "label": "O", "properties": {"magmom": 0.036}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.506019756818, 5.800420000452, 8.048427997632]}, {"abc": [0.516861, 0.008302, 0.257836], "label": "O", "properties": {"magmom": -0.011}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.500276003627, 2.625896207983, 3.634637514708]}, {"abc": [0.49659, 0.989768, 0.755696], "label": "O", "properties": {"magmom": -0.114}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-1.4549012384339999, 7.4388796082779995, 10.652822070288]}, {"abc": [0.113846, 0.691756, 0.425284], "label": "O", "properties": {"magmom": -0.07}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-1.7048651292299999, 4.0360027669820004, 5.995102238652]}, {"abc": [0.814303, 0.326415, 0.079159], "label": "O", "properties": {"magmom": -0.01}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.439295458064, 5.5766353282329995, 1.115880912777]}, {"abc": [0.989768, 0.49659, 0.755696], "label": "O", "properties": {"magmom": -0.114}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.4549012384339999, 7.4388796082779995, 10.652822070288]}, {"abc": [0.691756, 0.113846, 0.425284], "label": "O", "properties": {"magmom": -0.07}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.7048651292299999, 4.0360027669820004, 5.995102238652]}, {"abc": [0.326415, 0.814303, 0.079159], "label": "O", "properties": {"magmom": -0.01}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-1.439295458064, 5.5766353282329995, 1.115880912777]}, {"abc": [0.158056, 0.158056, 0.911074], "label": "O", "properties": {"magmom": 0.01}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 1.780435634442, 12.843139589022]}, {"abc": [0.838619, 0.838619, 0.58623], "label": "O", "properties": {"magmom": 0.134}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 8.323733236868, 8.26391019969]}, {"abc": [0.48532, 0.48532, 0.230368], "label": "O", "properties": {"magmom": -0.111}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 4.78826843736, 3.2474292767039996]}, {"abc": [0.992517, 0.992517, 0.759721], "label": "O", "properties": {"magmom": 0.128}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 9.868675819439, 10.709561299863]}, {"abc": [0.682206, 0.682206, 0.423824], "label": "O", "properties": {"magmom": -0.144}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 6.757223224491999, 5.974521052271999]}, {"abc": [0.33367, 0.33367, 0.075398], "label": "O", "properties": {"magmom": 0.13}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 3.2701193020100003, 1.062863212794]}], "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_Al4(FeO4)3\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   5.77174432\n_cell_length_b   5.77174432\n_cell_length_c   14.18761222\n_cell_angle_alpha   89.78017398\n_cell_angle_beta   89.78017398\n_cell_angle_gamma   59.99000113\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   Al4(FeO4)3\n_chemical_formula_sum   'Al8 Fe6 O24'\n_cell_volume   409.26639146\n_cell_formula_units_Z   2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n  1  'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n  Al  Al0  1  0.00000000  0.00000000  0.00000000  1.0\n  Al  Al1  1  0.50000000  0.00000000  0.00000000  1.0\n  Al  Al2  1  0.83802600  0.32865400  0.33123300  1.0\n  Al  Al3  1  0.16197400  0.67134600  0.66876700  1.0\n  Al  Al4  1  0.00000000  0.50000000  0.00000000  1.0\n  Al  Al5  1  0.32865400  0.83802600  0.33123300  1.0\n  Al  Al6  1  0.67134600  0.16197400  0.66876700  1.0\n  Al  Al7  1  0.50000000  0.50000000  0.50000000  1.0\n  Fe  Fe8  1  0.49848700  0.49848700  0.12506200  1.0\n  Fe  Fe9  1  0.83536500  0.83536500  0.45900200  1.0\n  Fe  Fe10  1  0.16555900  0.16555900  0.78779300  1.0\n  Fe  Fe11  1  0.50151300  0.50151300  0.87493800  1.0\n  Fe  Fe12  1  0.83444100  0.83444100  0.21220700  1.0\n  Fe  Fe13  1  0.16463500  0.16463500  0.54099800  1.0\n  O  O14  1  0.32516500  0.32516500  0.07022100  1.0\n  O  O15  1  0.65183200  0.65183200  0.41549600  1.0\n  O  O16  1  0.99334800  0.99334800  0.73756600  1.0\n  O  O17  1  0.15408100  0.67435300  0.93070000  1.0\n  O  O18  1  0.50085700  0.97456200  0.25559500  1.0\n  O  O19  1  0.80263400  0.32411700  0.57991700  1.0\n  O  O20  1  0.67435300  0.15408100  0.93070000  1.0\n  O  O21  1  0.97456200  0.50085700  0.25559500  1.0\n  O  O22  1  0.32411700  0.80263400  0.57991700  1.0\n  O  O23  1  0.83377200  0.83377200  0.07306300  1.0\n  O  O24  1  0.15540200  0.15540200  0.40723900  1.0\n  O  O25  1  0.48399700  0.48399700  0.74164800  1.0\n  O  O26  1  0.32564700  0.84591900  0.06930000  1.0\n  O  O27  1  0.67588300  0.19736600  0.42008300  1.0\n  O  O28  1  0.02543800  0.49914300  0.74440500  1.0\n  O  O29  1  0.16622800  0.16622800  0.92693700  1.0\n  O  O30  1  0.51600300  0.51600300  0.25835200  1.0\n  O  O31  1  0.84459800  0.84459800  0.59276100  1.0\n  O  O32  1  0.67483500  0.67483500  0.92977900  1.0\n  O  O33  1  0.00665200  0.00665200  0.26243400  1.0\n  O  O34  1  0.34816800  0.34816800  0.58450400  1.0\n  O  O35  1  0.84591900  0.32564700  0.06930000  1.0\n  O  O36  1  0.19736600  0.67588300  0.42008300  1.0\n  O  O37  1  0.49914300  0.02543800  0.74440500  1.0\n", "composition": {"Al": 8.0, "Fe": 6.0, "O": 24.0}, "description": "", "elements": ["Al", "Fe", "O"], "formula": "Al4(FeO4)3", "identifiers": {"materials_project_id": "mp-1360164"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 3.7932533449792922, "energy_above_hull": 0.1864899043421051, "formation_energy_per_atom": -2.290809844473684, "is_stable": false, "ordering": "FiM", "theoretical": true, "total_magnetization": 24.0008426, "volume": 409.26639146301756}, "record_id": "mp-1360164", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 5.771744322606208, "alpha": 89.78017398426864, "b": 5.771744322606208, "beta": 89.78017398426864, "c": 14.187612215377541, "gamma": 59.99000112578647, "matrix": [[2.885436, 4.998729, 0.0], [-2.885436, 4.998729, 0.0], [0.0, 0.062851, 14.187473]], "pbc": [true, true, true], "volume": 409.26639146301756}, "properties": {}, "sites": [{"abc": [0.0, 0.0, 0.0], "label": "Al", "properties": {"magmom": 0.017}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [0.0, 0.0, 0.0]}, {"abc": [0.5, 0.0, 0.0], "label": "Al", "properties": {"magmom": 0.016}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [1.442718, 2.4993645, 0.0]}, {"abc": [0.838026, 0.328654, 0.331233], "label": "Al", "properties": {"magmom": 0.021}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [1.4697603061920002, 5.8527354750030005, 4.699359244209]}, {"abc": [0.161974, 0.671346, 0.668767], "label": "Al", "properties": {"magmom": 0.021}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [-1.469760306192, 4.207573524997, 9.488113755791]}, {"abc": [0.0, 0.5, 0.0], "label": "Al", "properties": {"magmom": 0.016}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [-1.442718, 2.4993645, 0.0]}, {"abc": [0.328654, 0.838026, 0.331233], "label": "Al", "properties": {"magmom": 0.021}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [-1.4697603061920002, 5.8527354750030005, 4.699359244209]}, {"abc": [0.671346, 0.161974, 0.668767], "label": "Al", "properties": {"magmom": 0.021}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [1.469760306192, 4.207573524997, 9.488113755791]}, {"abc": [0.5, 0.5, 0.5], "label": "Al", "properties": {"magmom": 0.017}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [0.0, 5.0301545, 7.0937365]}, {"abc": [0.498487, 0.498487, 0.125062], "label": "Fe", "properties": {"magmom": 4.234}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [0.0, 4.991463117808, 1.774313748326]}, {"abc": [0.835365, 0.835365, 0.459002], "label": "Fe", "properties": {"magmom": 4.254}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [0.0, 8.380375236872, 6.512078481946]}, {"abc": [0.165559, 0.165559, 0.787793], "label": "Fe", "properties": {"magmom": 3.968}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [0.0, 1.7046827268650002, 11.176791917089]}, {"abc": [0.501513, 0.501513, 0.874938], "label": "Fe", "properties": {"magmom": 4.234}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [0.0, 5.068845882192, 12.413159251674001]}, {"abc": [0.834441, 0.834441, 0.212207], "label": "Fe", "properties": {"magmom": 3.968}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [0.0, 8.355626273135, 3.0106810829110002]}, {"abc": [0.164635, 0.164635, 0.540998], "label": "Fe", "properties": {"magmom": 4.254}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [0.0, 1.679933763128, 7.675394518054]}, {"abc": [0.325165, 0.325165, 0.070221], "label": "O", "properties": {"magmom": -0.045}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 3.2552368906409996, 0.9962585415330001]}, {"abc": [0.651832, 0.651832, 0.415496], "label": "O", "properties": {"magmom": 0.078}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 6.542777382152, 5.894838281608]}, {"abc": [0.993348, 0.993348, 0.737566], "label": "O", "properties": {"magmom": 0.071}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 9.977311670050002, 10.464197710718]}, {"abc": [0.154081, 0.674353, 0.9307], "label": "O", "properties": {"magmom": -0.051}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-1.5012115585919998, 4.199612486086, 13.204281121100001]}, {"abc": [0.500857, 0.974562, 0.255595], "label": "O", "properties": {"magmom": -0.229}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-1.3668454603800002, 7.391284143796, 3.6262471614350003]}, {"abc": [0.802634, 0.324117, 0.579917], "label": "O", "properties": {"magmom": -0.068}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.3807301784119999, 5.668771262846, 8.227556779741]}, {"abc": [0.674353, 0.154081, 0.9307], "label": "O", "properties": {"magmom": -0.051}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.5012115585919998, 4.199612486086, 13.204281121100001]}, {"abc": [0.974562, 0.500857, 0.255595], "label": "O", "properties": {"magmom": -0.229}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.3668454603800002, 7.391284143796, 3.6262471614350003]}, {"abc": [0.324117, 0.802634, 0.579917], "label": "O", "properties": {"magmom": -0.068}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-1.3807301784119999, 5.668771262846, 8.227556779741]}, {"abc": [0.833772, 0.833772, 0.073063], "label": "O", "properties": {"magmom": 0.068}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 8.340192634189, 1.0365793397990002]}, {"abc": [0.155402, 0.155402, 0.407239], "label": "O", "properties": {"magmom": -0.028}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 1.579220346505, 5.777692317047]}, {"abc": [0.483997, 0.483997, 0.741648], "label": "O", "properties": {"magmom": -0.112}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 4.8853529980740005, 10.522110975504]}, {"abc": [0.325647, 0.845919, 0.0693], "label": "O", "properties": {"magmom": -0.051}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-1.5012115585919998, 5.860696513913999, 0.9831918789]}, {"abc": [0.675883, 0.197366, 0.420083], "label": "O", "properties": {"magmom": -0.068}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.380730178412, 4.391537737154, 5.959916220259]}, {"abc": [0.025438, 0.499143, 0.744405], "label": "O", "properties": {"magmom": -0.229}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-1.36684546038, 2.6690248562039995, 10.561225838565]}, {"abc": [0.166228, 0.166228, 0.926937], "label": "O", "properties": {"magmom": 0.068}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 1.720116365811, 13.150893660201001]}, {"abc": [0.516003, 0.516003, 0.258352], "label": "O", "properties": {"magmom": -0.112}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 5.174956001926, 3.6653620244960003]}, {"abc": [0.844598, 0.844598, 0.592761], "label": "O", "properties": {"magmom": -0.028}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 8.481088653494998, 8.409780682953]}, {"abc": [0.674835, 0.674835, 0.929779], "label": "O", "properties": {"magmom": -0.045}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 6.805072109358999, 13.191214458467002]}, {"abc": [0.006652, 0.006652, 0.262434], "label": "O", "properties": {"magmom": 0.071}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 0.08299732995, 3.7232752892820002]}, {"abc": [0.348168, 0.348168, 0.584504], "label": "O", "properties": {"magmom": 0.078}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 3.5175316178479994, 8.292634718392002]}, {"abc": [0.845919, 0.325647, 0.0693], "label": "O", "properties": {"magmom": -0.051}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.5012115585919998, 5.860696513913999, 0.9831918789]}, {"abc": [0.197366, 0.675883, 0.420083], "label": "O", "properties": {"magmom": -0.068}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-1.380730178412, 4.391537737154, 5.959916220259]}, {"abc": [0.499143, 0.025438, 0.744405], "label": "O", "properties": {"magmom": -0.229}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.36684546038, 2.6690248562039995, 10.561225838565]}], "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_Al4(FeO4)3\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   5.77947847\n_cell_length_b   5.78569075\n_cell_length_c   17.42222233\n_cell_angle_alpha   60.03168263\n_cell_angle_beta   59.97995228\n_cell_angle_gamma   60.01166010\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   Al4(FeO4)3\n_chemical_formula_sum   'Al8 Fe6 O24'\n_cell_volume   412.01088356\n_cell_formula_units_Z   2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n  1  'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n  Al  Al0  1  0.49868900  0.48940700  0.33464200  1.0\n  Al  Al1  1  0.49882500  0.99959700  0.16859100  1.0\n  Al  Al2  1  0.99950500  0.49658900  0.16883600  1.0\n  Al  Al3  1  0.50143400  0.49595200  0.50161700  1.0\n  Al  Al4  1  0.50460500  0.50286600  0.82929700  1.0\n  Al  Al5  1  0.99563700  0.49453400  0.50178900  1.0\n  Al  Al6  1  0.50342800  0.00704700  0.82922900  1.0\n  Al  Al7  1  0.00979100  0.50241100  0.82839900  1.0\n  Fe  Fe8  1  0.12664500  0.12505500  0.03827200  1.0\n  Fe  Fe9  1  0.11872700  0.12711000  0.37607600  1.0\n  Fe  Fe10  1  0.12306100  0.12130400  0.71195500  1.0\n  Fe  Fe11  1  0.87806200  0.87357700  0.29561900  1.0\n  Fe  Fe12  1  0.87961800  0.88458500  0.61841500  1.0\n  Fe  Fe13  1  0.50801800  0.50639000  0.99559700  1.0\n  O  O14  1  0.25445900  0.25388200  0.09025300  1.0\n  O  O15  1  0.24386400  0.24274600  0.24189100  1.0\n  O  O16  1  0.23200800  0.72665400  0.08097700  1.0\n  O  O17  1  0.72777700  0.23209700  0.08078500  1.0\n  O  O18  1  0.27823000  0.75900700  0.25336200  1.0\n  O  O19  1  0.23983600  0.29376000  0.41260400  1.0\n  O  O20  1  0.75719800  0.27298300  0.25461200  1.0\n  O  O21  1  0.23640300  0.29230600  0.57707200  1.0\n  O  O22  1  0.26383900  0.71335700  0.41978400  1.0\n  O  O23  1  0.73973000  0.73871900  0.10365300  1.0\n  O  O24  1  0.72053600  0.29578200  0.41406900  1.0\n  O  O25  1  0.74195600  0.74340300  0.24816400  1.0\n  O  O26  1  0.25447900  0.72647800  0.57705100  1.0\n  O  O27  1  0.23962300  0.23601100  0.76719200  1.0\n  O  O28  1  0.75484500  0.27608500  0.57037600  1.0\n  O  O29  1  0.74870600  0.71810900  0.42812900  1.0\n  O  O30  1  0.26412700  0.26358700  0.90389800  1.0\n  O  O31  1  0.24126000  0.72373900  0.76614600  1.0\n  O  O32  1  0.72529300  0.23665600  0.76749800  1.0\n  O  O33  1  0.78653900  0.72693200  0.57702400  1.0\n  O  O34  1  0.30930100  0.73265400  0.90833800  1.0\n  O  O35  1  0.73491900  0.30872100  0.90784500  1.0\n  O  O36  1  0.74572200  0.74742000  0.75558900  1.0\n  O  O37  1  0.73722900  0.73495800  0.90843100  1.0\n", "composition": {"Al": 8.0, "Fe": 6.0, "O": 24.0}, "description": "", "elements": ["Al", "Fe", "O"], "formula": "Al4(FeO4)3", "identifiers": {"materials_project_id": "mp-1360989"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 3.7679856779516654, "energy_above_hull": 0.1662683688157891, "formation_energy_per_atom": -2.3110313799999997, "is_stable": false, "ordering": "FiM", "theoretical": true, "total_magnetization": 25.9862536, "volume": 412.01088355745344}, "record_id": "mp-1360989", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 5.779478468103588, "alpha": 60.03168262899799, "b": 5.785690751800255, "beta": 59.9799522772902, "c": 17.422222327169084, "gamma": 60.01166009543845, "matrix": [[5.779471, 0.001194, 0.009214], [2.890785, 5.011741, 0.005631], [8.692661, 5.016762, 14.240912]], "pbc": [true, true, true], "volume": 412.01088355745344}, "properties": {}, "sites": [{"abc": [0.498689, 0.489407, 0.334642], "label": "Al", "properties": {"magmom": 0.016}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [7.205858490376, 4.132195831457, 4.772958044767]}, {"abc": [0.498825, 0.999597, 0.168591], "label": "Al", "properties": {"magmom": 0.008}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [7.238069045871, 5.8560977877689995, 2.411114499249]}, {"abc": [0.999505, 0.496589, 0.168836], "label": "Al", "properties": {"magmom": 0.007}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [8.679776306816, 3.3369788894509997, 2.416384350161]}, {"abc": [0.501434, 0.495952, 0.501617], "label": "Al", "properties": {"magmom": 0.021}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [8.692100396571, 5.002674788782, 7.150896473292]}, {"abc": [0.504605, 0.502866, 0.829297], "label": "Al", "properties": {"magmom": 0.015}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [11.578825143082, 6.68122232439, 11.81742666778]}, {"abc": [0.995637, 0.494534, 0.501789], "label": "Al", "properties": {"magmom": 0.021}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [11.545728307746, 4.99702110149, 7.15789151184]}, {"abc": [0.503428, 0.007047, 0.829229], "label": "Al", "properties": {"magmom": 0.017}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [10.138125476852, 4.195963368357, 11.813655484097]}, {"abc": [0.009791, 0.502411, 0.828399], "label": "Al", "properties": {"magmom": 0.016}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [8.709940662934999, 6.673846122043, 11.800076550503]}, {"abc": [0.126645, 0.125055, 0.038272], "label": "Fe", "properties": {"magmom": 4.309}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [1.4261337447620002, 0.8188960001489999, 0.546899275799]}, {"abc": [0.118727, 0.12711, 0.376076], "label": "Fe", "properties": {"magmom": 4.26}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [4.3227281130029995, 2.52386794446, 5.3574749283]}, {"abc": [0.123061, 0.121304, 0.711955], "label": "Fe", "properties": {"magmom": 4.263}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [7.250674726625999, 4.179799954808, 10.140705449838]}, {"abc": [0.878062, 0.873577, 0.295619], "label": "Fe", "properties": {"magmom": 4.251}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [10.169772905306, 5.862240239263, 4.222893739883]}, {"abc": [0.879618, 0.884585, 0.618415], "label": "Fe", "properties": {"magmom": 3.94}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [13.016543723618, 7.536802048606999, 8.819879492867]}, {"abc": [0.508018, 0.50639, 0.995597], "label": "Fe", "properties": {"magmom": 3.751}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [13.054327128245, 7.533175295395999, 14.185741624405999]}, {"abc": [0.254459, 0.253882, 0.090253], "label": "O", "properties": {"magmom": 0.102}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.989095421792, 1.7254724733940001, 1.2890592255039999]}, {"abc": [0.243864, 0.242746, 0.241891], "label": "O", "properties": {"magmom": -0.06}, "species": [{"element": "O", "occu": 1.0}], "xyz": [4.213807873505, 2.430380831344, 3.4483623102139997]}, {"abc": [0.232008, 0.726654, 0.080977], "label": "O", "properties": {"magmom": 0.211}, "species": [{"element": "O", "occu": 1.0}], "xyz": [4.145389600955, 4.0483209986399995, 1.1594158414099998]}, {"abc": [0.727777, 0.232097, 0.080785], "label": "O", "properties": {"magmom": 0.206}, "species": [{"element": "O", "occu": 1.0}], "xyz": [5.579345210997, 1.569358134785, 1.158464751405]}, {"abc": [0.27823, 0.759007, 0.253362], "label": "O", "properties": {"magmom": 0.056}, "species": [{"element": "O", "occu": 1.0}], "xyz": [6.004538243107, 5.075335561650999, 3.614943525781]}, {"abc": [0.239836, 0.29376, 0.412604], "label": "O", "properties": {"magmom": 0.022}, "species": [{"element": "O", "occu": 1.0}], "xyz": [5.8219489075999995, 3.542471468592, 5.879721266312]}, {"abc": [0.757198, 0.272983, 0.254612], "label": "O", "properties": {"magmom": 0.063}, "species": [{"element": "O", "occu": 1.0}], "xyz": [7.378594846445001, 2.6463519941589997, 3.634421075789]}, {"abc": [0.236403, 0.292306, 0.577072], "label": "O", "properties": {"magmom": -0.19}, "species": [{"element": "O", "occu": 1.0}], "xyz": [7.227569351615, 4.3602771107919995, 8.221855761992002]}, {"abc": [0.263839, 0.713357, 0.419784], "label": "O", "properties": {"magmom": 0.076}, "species": [{"element": "O", "occu": 1.0}], "xyz": [7.236051569638001, 5.681431967710999, 5.984554928821]}, {"abc": [0.73973, 0.738719, 0.103653], "label": "O", "properties": {"magmom": 0.655}, "species": [{"element": "O", "occu": 1.0}], "xyz": [7.311746277878, 4.223153968985, 1.4870888504449997]}, {"abc": [0.720536, 0.295782, 0.414069], "label": "O", "properties": {"magmom": 0.02}, "species": [{"element": "O", "occu": 1.0}], "xyz": [8.618720532934999, 3.560528721024, 5.905024758074]}, {"abc": [0.741956, 0.743403, 0.248164], "label": "O", "properties": {"magmom": 0.076}, "species": [{"element": "O", "occu": 1.0}], "xyz": [8.594336951035, 4.971608915055, 3.5451041704449997]}, {"abc": [0.254479, 0.726478, 0.577051], "label": "O", "properties": {"magmom": -0.251}, "species": [{"element": "O", "occu": 1.0}], "xyz": [8.58695442855, 6.536150954985999, 8.224168077636001]}, {"abc": [0.239623, 0.236011, 0.767192], "label": "O", "properties": {"magmom": 0.079}, "species": [{"element": "O", "occu": 1.0}], "xyz": [8.73609121598, 5.031931787316999, 10.929050623366999]}, {"abc": [0.754845, 0.276085, 0.570376], "label": "O", "properties": {"magmom": 0.07}, "species": [{"element": "O", "occu": 1.0}], "xyz": [10.118792374256, 4.246008441427, 8.131184199377001]}, {"abc": [0.748706, 0.718109, 0.428129], "label": "O", "properties": {"magmom": -0.077}, "species": [{"element": "O", "occu": 1.0}], "xyz": [10.12460360136, 5.747691571031, 6.107889662511]}, {"abc": [0.264127, 0.263587, 0.903898], "label": "O", "properties": {"magmom": 0.117}, "species": [{"element": "O", "occu": 1.0}], "xyz": [10.145766575189999, 5.855986280881, 12.876249799551]}, {"abc": [0.24126, 0.723739, 0.766146], "label": "O", "properties": {"magmom": 0.053}, "species": [{"element": "O", "occu": 1.0}], "xyz": [10.146376473080998, 7.4710526232909995, 10.916916109100999]}, {"abc": [0.725293, 0.236656, 0.767498], "label": "O", "properties": {"magmom": 0.066}, "species": [{"element": "O", "occu": 1.0}], "xyz": [11.547531407141, 5.0372793794140005, 10.937886937814001]}, {"abc": [0.786539, 0.726932, 0.577024], "label": "O", "properties": {"magmom": -0.268}, "species": [{"element": "O", "occu": 1.0}], "xyz": [11.663057483353, 6.538926112465999, 8.228688530325998]}, {"abc": [0.309301, 0.732654, 0.908338], "label": "O", "properties": {"magmom": -0.19}, "species": [{"element": "O", "occu": 1.0}], "xyz": [11.801415660579, 8.229156957564, 12.942536998344]}, {"abc": [0.734919, 0.308721, 0.907845], "label": "O", "properties": {"magmom": -0.191}, "species": [{"element": "O", "occu": 1.0}], "xyz": [13.031477909379, 6.102549484437, 12.937050706257]}, {"abc": [0.745722, 0.74742, 0.755589], "label": "O", "properties": {"magmom": 0.078}, "species": [{"element": "O", "occu": 1.0}], "xyz": [13.038588230091, 7.537376033106, 10.771356261695999]}, {"abc": [0.737229, 0.734958, 0.908431], "label": "O", "properties": {"magmom": -0.191}, "species": [{"element": "O", "occu": 1.0}], "xyz": [14.282081912779999, 8.241681513726, 12.947817305576]}], "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_Al4(FeO4)3\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   5.78446232\n_cell_length_b   5.78399539\n_cell_length_c   17.38180623\n_cell_angle_alpha   59.95730452\n_cell_angle_beta   59.99251088\n_cell_angle_gamma   59.78214941\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   Al4(FeO4)3\n_chemical_formula_sum   'Al8 Fe6 O24'\n_cell_volume   410.38015444\n_cell_formula_units_Z   2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n  1  'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n  Al  Al0  1  0.50501700  0.99385100  0.50205500  1.0\n  Al  Al1  1  0.49673300  0.00155000  0.16873000  1.0\n  Al  Al2  1  0.49966100  0.49899400  0.33467100  1.0\n  Al  Al3  1  0.99991600  0.49852200  0.16861600  1.0\n  Al  Al4  1  0.00814700  0.50369800  0.82861000  1.0\n  Al  Al5  1  0.99660600  0.50259300  0.50197500  1.0\n  Al  Al6  1  0.50292900  0.50363500  0.82961800  1.0\n  Al  Al7  1  0.50297900  0.00926500  0.82844000  1.0\n  Fe  Fe8  1  0.12497300  0.12716500  0.03809200  1.0\n  Fe  Fe9  1  0.50629500  0.50809000  0.99554000  1.0\n  Fe  Fe10  1  0.12281500  0.12177300  0.37543300  1.0\n  Fe  Fe11  1  0.12173400  0.12223900  0.71202200  1.0\n  Fe  Fe12  1  0.87657200  0.87681300  0.29554900  1.0\n  Fe  Fe13  1  0.88203300  0.87938700  0.61874200  1.0\n  O  O14  1  0.25305000  0.25500800  0.09027300  1.0\n  O  O15  1  0.24278700  0.24414600  0.24193300  1.0\n  O  O16  1  0.22956100  0.72824400  0.08092800  1.0\n  O  O17  1  0.72612400  0.23163300  0.08105400  1.0\n  O  O18  1  0.26611500  0.26421700  0.41734300  1.0\n  O  O19  1  0.27823300  0.75510700  0.25343900  1.0\n  O  O20  1  0.75459400  0.27886000  0.25326100  1.0\n  O  O21  1  0.23957100  0.23684100  0.57659400  1.0\n  O  O22  1  0.24509200  0.72027400  0.41424000  1.0\n  O  O23  1  0.73671600  0.73892300  0.10541000  1.0\n  O  O24  1  0.72167300  0.24338300  0.41420000  1.0\n  O  O25  1  0.73970400  0.74063300  0.25074900  1.0\n  O  O26  1  0.23906000  0.24024700  0.76572100  1.0\n  O  O27  1  0.25726100  0.78619300  0.57627400  1.0\n  O  O28  1  0.78924800  0.25461200  0.57634000  1.0\n  O  O29  1  0.26320400  0.26413700  0.90384800  1.0\n  O  O30  1  0.23779800  0.72501600  0.76737500  1.0\n  O  O31  1  0.75141300  0.74922800  0.42805100  1.0\n  O  O32  1  0.72443300  0.23856900  0.76741000  1.0\n  O  O33  1  0.75856500  0.75566900  0.57050600  1.0\n  O  O34  1  0.30830000  0.73533400  0.90797200  1.0\n  O  O35  1  0.73402600  0.30930800  0.90817300  1.0\n  O  O36  1  0.74410900  0.74478700  0.75551700  1.0\n  O  O37  1  0.73521600  0.73630400  0.90819300  1.0\n", "composition": {"Al": 8.0, "Fe": 6.0, "O": 24.0}, "description": "", "elements": ["Al", "Fe", "O"], "formula": "Al4(FeO4)3", "identifiers": {"materials_project_id": "mp-1361586"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 3.78295853639757, "energy_above_hull": 0.16913552934210596, "formation_energy_per_atom": -2.3081642194736838, "is_stable": false, "ordering": "FiM", "theoretical": true, "total_magnetization": 25.9949304, "volume": 410.38015443940384}, "record_id": "mp-1361586", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 5.784462322008244, "alpha": 59.95730451616315, "b": 5.783995391600602, "beta": 59.99251087773009, "c": 17.38180622616939, "gamma": 59.78214941489181, "matrix": [[5.784452, 0.010898, -0.000805], [2.901601, 5.00353, 0.001366], [8.685406, 5.018864, 14.195137]], "pbc": [true, true, true], "volume": 410.38015443940384}, "properties": {}, "sites": [{"abc": [0.505017, 0.993851, 0.502055], "label": "Al", "properties": {"magmom": 0.021}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [10.165557160465001, 7.498012734815999, 7.127690568316001]}, {"abc": [0.496733, 0.00155, 0.16873], "label": "Al", "properties": {"magmom": 0.007}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [4.343314231246, 0.8600017904539998, 2.394747713245]}, {"abc": [0.499661, 0.498994, 0.334671], "label": "Al", "properties": {"magmom": 0.016}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [7.244900071591999, 4.181844988142, 4.7509800936260005]}, {"abc": [0.999916, 0.498522, 0.168616], "label": "Al", "properties": {"magmom": 0.007}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [8.69497645785, 3.3515276394519997, 2.393403269064]}, {"abc": [0.008147, 0.503698, 0.82861], "label": "Al", "properties": {"magmom": 0.016}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [8.705470816601999, 6.679037738985999, 11.762913962703]}, {"abc": [0.996606, 0.502593, 0.501975], "label": "Al", "properties": {"magmom": 0.021}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [11.583000598155, 5.044944421877999, 7.125488169783]}, {"abc": [0.502929, 0.503635, 0.829618], "label": "Al", "properties": {"magmom": 0.016}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [11.576085634451, 6.689173665744, 11.776824275231]}, {"abc": [0.502979, 0.009265, 0.82844], "label": "Al", "properties": {"magmom": 0.016}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [10.131678962413, 4.209666862752, 11.759427054175]}, {"abc": [0.124973, 0.127165, 0.038092], "label": "Fe", "properties": {"magmom": 4.31}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [1.422726896313, 0.828814415692, 0.540794262729]}, {"abc": [0.506295, 0.50809, 0.99554], "label": "Fe", "properties": {"magmom": 3.743}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [13.04958266667, 7.544241027169999, 14.132113172445]}, {"abc": [0.122815, 0.121773, 0.375433], "label": "Fe", "properties": {"magmom": 4.265}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [4.324542161751, 2.494880464672, 5.329390345164001]}, {"abc": [0.121734, 0.122239, 0.712022], "label": "Fe", "properties": {"magmom": 4.263}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [7.243053435339001, 4.18649474381, 10.107318819618001]}, {"abc": [0.876572, 0.876813, 0.295549], "label": "Fe", "properties": {"magmom": 4.25}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [10.181613194051, 5.880033267881999, 4.195850631311001]}, {"abc": [0.882033, 0.879387, 0.618742], "label": "Fe", "properties": {"magmom": 3.949}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [13.027733228755, 7.515033580832, 8.783618663731]}, {"abc": [0.25305, 0.255008, 0.090273], "label": "O", "properties": {"magmom": 0.101}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.987744702246, 1.731765827012, 1.281582238079]}, {"abc": [0.242787, 0.244146, 0.241933], "label": "O", "properties": {"magmom": 0.045}, "species": [{"element": "O", "occu": 1.0}], "xyz": [4.2140903552680005, 2.4384665522180002, 3.4344101397220004]}, {"abc": [0.229561, 0.728244, 0.080928], "label": "O", "properties": {"magmom": 0.216}, "species": [{"element": "O", "occu": 1.0}], "xyz": [4.143850640984, 4.05245908289, 1.149594031835]}, {"abc": [0.726124, 0.231633, 0.081054], "label": "O", "properties": {"magmom": 0.216}, "species": [{"element": "O", "occu": 1.0}], "xyz": [5.576322866405, 1.5736949664979998, 1.150304515256]}, {"abc": [0.266115, 0.264217, 0.417343], "label": "O", "properties": {"magmom": 0.076}, "species": [{"element": "O", "occu": 1.0}], "xyz": [5.930775151655, 3.419505565632, 5.924387758838001]}, {"abc": [0.278233, 0.755107, 0.253439], "label": "O", "properties": {"magmom": 0.013}, "species": [{"element": "O", "occu": 1.0}], "xyz": [6.001665270857, 5.05320858424, 3.598408824740001]}, {"abc": [0.754594, 0.27886, 0.253261], "label": "O", "properties": {"magmom": 0.013}, "species": [{"element": "O", "occu": 1.0}], "xyz": [7.373727836314, 2.674590456716, 3.5948480663470006]}, {"abc": [0.239571, 0.236841, 0.576594], "label": "O", "properties": {"magmom": -0.193}, "species": [{"element": "O", "occu": 1.0}], "xyz": [7.080958019697, 4.081498762703999, 8.184961493529002]}, {"abc": [0.245092, 0.720274, 0.41424], "label": "O", "properties": {"magmom": -0.042}, "species": [{"element": "O", "occu": 1.0}], "xyz": [7.105513249697999, 5.685597803196, 5.880980146104]}, {"abc": [0.736716, 0.738923, 0.10541], "label": "O", "properties": {"magmom": 0.64}, "species": [{"element": "O", "occu": 1.0}], "xyz": [7.321086701815, 4.234290583398, 1.4967257036080002]}, {"abc": [0.721673, 0.243383, 0.4142], "label": "O", "properties": {"magmom": -0.04}, "species": [{"element": "O", "occu": 1.0}], "xyz": [8.478178349579, 3.304452403144, 5.879377259813]}, {"abc": [0.739704, 0.740633, 0.250749], "label": "O", "properties": {"magmom": 0.081}, "species": [{"element": "O", "occu": 1.0}], "xyz": [8.605660604735, 4.972315857818, 3.5598326505710003]}, {"abc": [0.23906, 0.240247, 0.765721], "label": "O", "properties": {"magmom": 0.072}, "species": [{"element": "O", "occu": 1.0}], "xyz": [8.730529798293, 5.047737908734, 10.869650232879001]}, {"abc": [0.257261, 0.786193, 0.576274], "label": "O", "properties": {"magmom": -0.258}, "species": [{"element": "O", "occu": 1.0}], "xyz": [8.774505958209, 6.828784724403999, 8.181155224071]}, {"abc": [0.789248, 0.254612, 0.57634], "label": "O", "properties": {"magmom": -0.256}, "species": [{"element": "O", "occu": 1.0}], "xyz": [10.309896499948, 4.175132082824, 8.180937713932]}, {"abc": [0.263204, 0.264137, 0.903848], "label": "O", "properties": {"magmom": 0.118}, "species": [{"element": "O", "occu": 1.0}], "xyz": [10.139197929833, 5.860775989474, 12.830395119098]}, {"abc": [0.237798, 0.725016, 0.767375], "label": "O", "properties": {"magmom": 0.07}, "species": [{"element": "O", "occu": 1.0}], "xyz": [10.144201696562, 7.481581591084, 10.893792199841002]}, {"abc": [0.751413, 0.749228, 0.428051], "label": "O", "properties": {"magmom": -0.011}, "species": [{"element": "O", "occu": 1.0}], "xyz": [10.23826986841, 5.905303427778, 6.07666114597]}, {"abc": [0.724433, 0.238569, 0.76741], "label": "O", "properties": {"magmom": 0.068}, "species": [{"element": "O", "occu": 1.0}], "xyz": [11.547947383145, 5.053108441644, 10.893232801859]}, {"abc": [0.758565, 0.755669, 0.570506], "label": "O", "properties": {"magmom": 0.081}, "species": [{"element": "O", "occu": 1.0}], "xyz": [11.535608992884999, 6.652571378124, 8.098832428350999]}, {"abc": [0.3083, 0.735334, 0.907972], "label": "O", "properties": {"magmom": -0.187}, "species": [{"element": "O", "occu": 1.0}], "xyz": [11.803097877966, 8.239613566228, 12.889543216908]}, {"abc": [0.734026, 0.309308, 0.908173], "label": "O", "properties": {"magmom": -0.188}, "species": [{"element": "O", "occu": 1.0}], "xyz": [13.031277789097999, 6.11362804806, 12.891471778499001]}, {"abc": [0.744109, 0.744787, 0.755517], "label": "O", "properties": {"magmom": 0.079}, "species": [{"element": "O", "occu": 1.0}], "xyz": [13.027309382157, 7.526510470679999, 10.725085692126001]}, {"abc": [0.735216, 0.736304, 0.908193], "label": "O", "properties": {"magmom": -0.189}, "species": [{"element": "O", "occu": 1.0}], "xyz": [14.277307015694, 8.250228689839998, 12.892337999825001]}], "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_Al5(FeO4)3\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   5.78017759\n_cell_length_b   5.78017759\n_cell_length_c   14.27385915\n_cell_angle_alpha   89.90501487\n_cell_angle_beta   89.90501487\n_cell_angle_gamma   59.98578933\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   Al5(FeO4)3\n_chemical_formula_sum   'Al10 Fe6 O24'\n_cell_volume   412.94422808\n_cell_formula_units_Z   2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n  1  'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n  Al  Al0  1  0.66894200  0.66894200  0.83316500  1.0\n  Al  Al1  1  0.00193300  0.49809100  0.49742400  1.0\n  Al  Al2  1  0.66855200  0.15837300  0.83333100  1.0\n  Al  Al3  1  0.83802200  0.83802200  0.65927600  1.0\n  Al  Al4  1  0.15837300  0.66855200  0.83333100  1.0\n  Al  Al5  1  0.82737700  0.33395600  0.16703100  1.0\n  Al  Al6  1  0.15914500  0.15914500  0.33835500  1.0\n  Al  Al7  1  0.49809100  0.00193300  0.49742400  1.0\n  Al  Al8  1  0.33489000  0.33489000  0.16738800  1.0\n  Al  Al9  1  0.33395600  0.82737700  0.16703100  1.0\n  Fe  Fe10  1  0.16459900  0.16459900  0.96166200  1.0\n  Fe  Fe11  1  0.49873800  0.49873800  0.01219500  1.0\n  Fe  Fe12  1  0.49444500  0.49444500  0.62244600  1.0\n  Fe  Fe13  1  0.82854100  0.82854100  0.29199300  1.0\n  Fe  Fe14  1  0.16876600  0.16876600  0.69882700  1.0\n  Fe  Fe15  1  0.50522000  0.50522000  0.38032500  1.0\n  O  O16  1  0.34166400  0.34166400  0.90545100  1.0\n  O  O17  1  0.49823800  0.49823800  0.76239100  1.0\n  O  O18  1  0.34169300  0.81143300  0.90513300  1.0\n  O  O19  1  0.81143300  0.34169300  0.90513300  1.0\n  O  O20  1  0.68024300  0.68024300  0.57801000  1.0\n  O  O21  1  0.53074600  0.98001700  0.74981100  1.0\n  O  O22  1  0.98001700  0.53074600  0.74981100  1.0\n  O  O23  1  0.82101500  0.82101500  0.42313300  1.0\n  O  O24  1  0.65596300  0.13610400  0.58527400  1.0\n  O  O25  1  0.83259000  0.83259000  0.89253500  1.0\n  O  O26  1  0.13610400  0.65596300  0.58527400  1.0\n  O  O27  1  0.98456500  0.98456500  0.74774000  1.0\n  O  O28  1  0.01568900  0.01568900  0.24895500  1.0\n  O  O29  1  0.86577000  0.34004400  0.41455500  1.0\n  O  O30  1  0.34004400  0.86577000  0.41455500  1.0\n  O  O31  1  0.16479900  0.16479900  0.09650900  1.0\n  O  O32  1  0.02081200  0.45806300  0.24729200  1.0\n  O  O33  1  0.17718100  0.17718100  0.57102800  1.0\n  O  O34  1  0.45806300  0.02081200  0.24729200  1.0\n  O  O35  1  0.31902800  0.31902800  0.42089500  1.0\n  O  O36  1  0.19820300  0.64897900  0.09874600  1.0\n  O  O37  1  0.64897900  0.19820300  0.09874600  1.0\n  O  O38  1  0.49877500  0.49877500  0.24617700  1.0\n  O  O39  1  0.64956500  0.64956500  0.09840900  1.0\n", "composition": {"Al": 10.0, "Fe": 6.0, "O": 24.0}, "description": "", "elements": ["Al", "Fe", "O"], "formula": "Al5(FeO4)3", "identifiers": {"materials_project_id": "mp-1251086"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 1.1491999999999996, "density": 3.9764665412348315, "energy_above_hull": 0.0872590886250002, "formation_energy_per_atom": -2.69449454875, "is_stable": false, "ordering": "FM", "theoretical": true, "total_magnetization": 30.0028967, "volume": 412.9442280845962}, "record_id": "mp-1251086", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 5.780177593322285, "alpha": 89.90501486740744, "b": 5.780177593322285, "beta": 89.90501486740744, "c": 14.273859148932814, "gamma": 59.98578932717271, "matrix": [[2.889468, 5.006139, 0.0], [-2.889468, 5.006139, 0.0], [0.0, 0.027322, 14.273833]], "pbc": [true, true, true], "volume": 412.9442280845962}, "properties": {}, "sites": [{"abc": [0.668942, 0.668942, 0.833165], "label": "Al", "properties": {"magmom": 0.007}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [0.0, 6.720397004006, 11.892458071445]}, {"abc": [0.001933, 0.498091, 0.497424], "label": "Al", "properties": {"magmom": 0.013}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [-1.433632663944, 2.5167802658640004, 7.100147106192]}, {"abc": [0.668552, 0.158373, 0.833331], "label": "Al", "properties": {"magmom": 0.007}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [1.4741458947719999, 4.162469762157, 11.894827527723]}, {"abc": [0.838022, 0.838022, 0.659276], "label": "Al", "properties": {"magmom": 0.012}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [0.0, 8.408521972988002, 9.410395524908]}, {"abc": [0.158373, 0.668552, 0.833331], "label": "Al", "properties": {"magmom": 0.007}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [-1.4741458947719999, 4.162469762157, 11.894827527723]}, {"abc": [0.827377, 0.333956, 0.167031], "label": "Al", "properties": {"magmom": 0.008}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [1.4257241900280002, 5.818358044269, 2.384172599823]}, {"abc": [0.159145, 0.159145, 0.338355], "label": "Al", "properties": {"magmom": 0.011}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [0.0, 1.60264851762, 4.829622764715]}, {"abc": [0.498091, 0.001933, 0.497424], "label": "Al", "properties": {"magmom": 0.013}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [1.433632663944, 2.5167802658640004, 7.100147106192]}, {"abc": [0.33489, 0.33489, 0.167388], "label": "Al", "properties": {"magmom": 0.008}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [0.0, 3.3575851543560007, 2.389268358204]}, {"abc": [0.333956, 0.827377, 0.167031], "label": "Al", "properties": {"magmom": 0.008}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [-1.4257241900280002, 5.818358044269, 2.384172599823]}, {"abc": [0.164599, 0.164599, 0.961662], "label": "Fe", "properties": {"magmom": 4.341}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [0.0, 1.6742854756860002, 13.726602790446]}, {"abc": [0.498738, 0.498738, 0.012195], "label": "Fe", "properties": {"magmom": 4.257}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [0.0, 4.993836696954, 0.174069393435]}, {"abc": [0.494445, 0.494445, 0.622446], "label": "Fe", "properties": {"magmom": 4.276}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [0.0, 4.967527265322, 8.884690255518]}, {"abc": [0.828541, 0.828541, 0.291993], "label": "Fe", "properties": {"magmom": 4.298}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [0.0, 8.303560659144, 4.167859319169]}, {"abc": [0.168766, 0.168766, 0.698827], "label": "Fe", "properties": {"magmom": 4.268}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [0.0, 1.7088254602419999, 9.974939893891]}, {"abc": [0.50522, 0.50522, 0.380325], "label": "Fe", "properties": {"magmom": 4.276}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [0.0, 5.068794330809999, 5.428695535725001]}, {"abc": [0.341664, 0.341664, 0.905451], "label": "O", "properties": {"magmom": 0.153}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 3.4455736828140004, 12.924256363683]}, {"abc": [0.498238, 0.498238, 0.762391], "label": "O", "properties": {"magmom": 0.09}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 5.009327413066, 10.882241814703]}, {"abc": [0.341693, 0.811433, 0.905133], "label": "O", "properties": {"magmom": 0.153}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-1.3572986983199997, 5.79743908434, 12.919717284789]}, {"abc": [0.811433, 0.341693, 0.905133], "label": "O", "properties": {"magmom": 0.153}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.3572986983199997, 5.79743908434, 12.919717284789]}, {"abc": [0.680243, 0.680243, 0.57801], "label": "O", "properties": {"magmom": 0.095}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 6.826574412774, 8.25041821233]}, {"abc": [0.530746, 0.980017, 0.749811], "label": "O", "properties": {"magmom": 0.097}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-1.2981541778279997, 7.583575910199, 10.702676995563]}, {"abc": [0.980017, 0.530746, 0.749811], "label": "O", "properties": {"magmom": 0.097}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.2981541778279997, 7.583575910199, 10.702676995563]}, {"abc": [0.821015, 0.821015, 0.423133], "label": "O", "properties": {"magmom": 0.213}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 8.231791261996001, 6.039729778789]}, {"abc": [0.655963, 0.136104, 0.585274], "label": "O", "properties": {"magmom": 0.179}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.5021159450119996, 3.981188355541, 8.354103335242]}, {"abc": [0.83259, 0.83259, 0.892535], "label": "O", "properties": {"magmom": 0.022}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 8.36050838129, 12.739895536655]}, {"abc": [0.136104, 0.655963, 0.585274], "label": "O", "properties": {"magmom": 0.179}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-1.5021159450119996, 3.981188355541, 8.354103335242]}, {"abc": [0.984565, 0.984565, 0.74774], "label": "O", "properties": {"magmom": 0.087}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 9.87816824135, 10.67311588742]}, {"abc": [0.015689, 0.015689, 0.248955], "label": "O", "properties": {"magmom": 0.095}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 0.16388457805200002, 3.553542094515]}, {"abc": [0.86577, 0.340044, 0.414555], "label": "O", "properties": {"magmom": 0.165}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.5190684537680001, 6.047798963856001, 5.917288839315]}, {"abc": [0.340044, 0.86577, 0.414555], "label": "O", "properties": {"magmom": 0.165}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-1.5190684537680001, 6.047798963856001, 5.917288839315]}, {"abc": [0.164799, 0.164799, 0.096509], "label": "O", "properties": {"magmom": 0.111}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 1.65265022102, 1.377553348997]}, {"abc": [0.020812, 0.458063, 0.247292], "label": "O", "properties": {"magmom": 0.104}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-1.2634227724679998, 2.404071325649, 3.529804710236]}, {"abc": [0.177181, 0.177181, 0.571028], "label": "O", "properties": {"magmom": 0.226}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 1.789587055334, 8.150758310323999]}, {"abc": [0.458063, 0.020812, 0.247292], "label": "O", "properties": {"magmom": 0.104}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.2634227724679998, 2.404071325649, 3.529804710236]}, {"abc": [0.319028, 0.319028, 0.420895], "label": "O", "properties": {"magmom": 0.088}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 3.205696718974, 6.007784940535]}, {"abc": [0.198203, 0.648979, 0.098746], "label": "O", "properties": {"magmom": 0.159}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-1.302502827168, 4.24380878851, 1.409483913418]}, {"abc": [0.648979, 0.198203, 0.098746], "label": "O", "properties": {"magmom": 0.159}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.302502827168, 4.24380878851, 1.409483913418]}, {"abc": [0.498775, 0.498775, 0.246177], "label": "O", "properties": {"magmom": 0.117}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 5.0006000074440005, 3.513889386441]}, {"abc": [0.649565, 0.649565, 0.098409], "label": "O", "properties": {"magmom": 0.159}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 6.506314089768, 1.4046736316969999]}], "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_Al5(FeO4)3\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   5.76317678\n_cell_length_b   5.76317678\n_cell_length_c   13.88021101\n_cell_angle_alpha   89.84828331\n_cell_angle_beta   89.84828331\n_cell_angle_gamma   60.20045889\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   Al5(FeO4)3\n_chemical_formula_sum   'Al10 Fe6 O24'\n_cell_volume   400.05736015\n_cell_formula_units_Z   2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n  1  'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n  Al  Al0  1  0.00420400  0.00420400  0.62044300  1.0\n  Al  Al1  1  0.67274500  0.67274500  0.29496900  1.0\n  Al  Al2  1  0.32968200  0.32968200  0.95304100  1.0\n  Al  Al3  1  0.65866400  0.65866400  0.65736800  1.0\n  Al  Al4  1  0.34133600  0.34133600  0.34263200  1.0\n  Al  Al5  1  0.16788600  0.16788600  0.16413700  1.0\n  Al  Al6  1  0.83211400  0.83211400  0.83586300  1.0\n  Al  Al7  1  0.99579600  0.99579600  0.37955700  1.0\n  Al  Al8  1  0.67031800  0.67031800  0.04695900  1.0\n  Al  Al9  1  0.32725500  0.32725500  0.70503100  1.0\n  Fe  Fe10  1  0.00000000  0.50000000  0.50000000  1.0\n  Fe  Fe11  1  0.67645400  0.16845800  0.16121400  1.0\n  Fe  Fe12  1  0.32354600  0.83154200  0.83878600  1.0\n  Fe  Fe13  1  0.50000000  0.00000000  0.50000000  1.0\n  Fe  Fe14  1  0.16845800  0.67645400  0.16121400  1.0\n  Fe  Fe15  1  0.83154200  0.32354600  0.83878600  1.0\n  O  O16  1  0.82707000  0.82707000  0.58407100  1.0\n  O  O17  1  0.49480900  0.49480900  0.25549500  1.0\n  O  O18  1  0.16437500  0.16437500  0.90988400  1.0\n  O  O19  1  0.67790400  0.67790400  0.42199300  1.0\n  O  O20  1  0.32965200  0.32965200  0.08446600  1.0\n  O  O21  1  0.99014900  0.99014900  0.75380500  1.0\n  O  O22  1  0.84671000  0.34776500  0.58849500  1.0\n  O  O23  1  0.48116600  0.02596400  0.24965400  1.0\n  O  O24  1  0.15423400  0.65869800  0.90593600  1.0\n  O  O25  1  0.34776500  0.84671000  0.58849500  1.0\n  O  O26  1  0.02596400  0.48116600  0.24965400  1.0\n  O  O27  1  0.65869800  0.15423400  0.90593600  1.0\n  O  O28  1  0.65223500  0.15329000  0.41150500  1.0\n  O  O29  1  0.34130200  0.84576600  0.09406400  1.0\n  O  O30  1  0.97403600  0.51883400  0.75034600  1.0\n  O  O31  1  0.15329000  0.65223500  0.41150500  1.0\n  O  O32  1  0.84576600  0.34130200  0.09406400  1.0\n  O  O33  1  0.51883400  0.97403600  0.75034600  1.0\n  O  O34  1  0.32209600  0.32209600  0.57800700  1.0\n  O  O35  1  0.00985100  0.00985100  0.24619500  1.0\n  O  O36  1  0.67034800  0.67034800  0.91553400  1.0\n  O  O37  1  0.17293000  0.17293000  0.41592900  1.0\n  O  O38  1  0.83562500  0.83562500  0.09011600  1.0\n  O  O39  1  0.50519100  0.50519100  0.74450500  1.0\n", "composition": {"Al": 10.0, "Fe": 6.0, "O": 24.0}, "description": "", "elements": ["Al", "Fe", "O"], "formula": "Al5(FeO4)3", "identifiers": {"materials_project_id": "mp-1356833"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.9984000000000002, "density": 4.1045586707185295, "energy_above_hull": 0.10005395862500066, "formation_energy_per_atom": -2.6816996787499994, "is_stable": false, "ordering": "FM", "theoretical": true, "total_magnetization": 30.0014364, "volume": 400.05736014658765}, "record_id": "mp-1356833", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 5.76317677564258, "alpha": 89.84828330761356, "b": 5.76317677564258, "beta": 89.84828330761356, "c": 13.880211013763624, "gamma": 60.200458890424905, "matrix": [[2.890315, 4.986009, 0.0], [-2.890315, 4.986009, 0.0], [0.0, 0.042483, 13.880146]], "pbc": [true, true, true], "volume": 400.05736014658765}, "properties": {}, "sites": [{"abc": [0.004204, 0.004204, 0.620443], "label": "Al", "properties": {"magmom": 0.013}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [0.0, 0.068280643641, 8.611839424678]}, {"abc": [0.672745, 0.672745, 0.294969], "label": "Al", "properties": {"magmom": 0.013}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [0.0, 6.721156417437001, 4.094212785473999]}, {"abc": [0.329682, 0.329682, 0.953041], "label": "Al", "properties": {"magmom": 0.016}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [0.0, 3.3280828790789996, 13.228348223986]}, {"abc": [0.658664, 0.658664, 0.657368], "label": "Al", "properties": {"magmom": 0.001}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [0.0, 6.596136228696, 9.124363815728]}, {"abc": [0.341336, 0.341336, 0.342632], "label": "Al", "properties": {"magmom": 0.001}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [0.0, 3.4183647713039997, 4.755782184272]}, {"abc": [0.167886, 0.167886, 0.164137], "label": "Al", "properties": {"magmom": 0.002}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [0.0, 1.6811352461190001, 2.278245524002]}, {"abc": [0.832114, 0.832114, 0.835863], "label": "Al", "properties": {"magmom": 0.002}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [0.0, 8.333365753881, 11.601900475998]}, {"abc": [0.995796, 0.995796, 0.379557], "label": "Al", "properties": {"magmom": 0.013}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [0.0, 9.946220356359, 5.268306575322]}, {"abc": [0.670318, 0.670318, 0.046959], "label": "Al", "properties": {"magmom": 0.016}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [0.0, 6.686418120921, 0.651797776014]}, {"abc": [0.327255, 0.327255, 0.705031], "label": "Al", "properties": {"magmom": 0.013}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [0.0, 3.2933445825630003, 9.785933214525999]}, {"abc": [0.0, 0.5, 0.5], "label": "Fe", "properties": {"magmom": 4.355}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [-1.4451575, 2.514246, 6.940073]}, {"abc": [0.676454, 0.168458, 0.161214], "label": "Fe", "properties": {"magmom": 4.337}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [1.4682684587400001, 4.219587690569999, 2.237673857244]}, {"abc": [0.323546, 0.831542, 0.838786], "label": "Fe", "properties": {"magmom": 4.337}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [-1.4682684587400001, 5.79491330943, 11.642472142756]}, {"abc": [0.5, 0.0, 0.5], "label": "Fe", "properties": {"magmom": 4.355}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [1.4451575, 2.514246, 6.940073]}, {"abc": [0.168458, 0.676454, 0.161214], "label": "Fe", "properties": {"magmom": 4.337}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [-1.4682684587400001, 4.219587690569999, 2.237673857244]}, {"abc": [0.831542, 0.323546, 0.838786], "label": "Fe", "properties": {"magmom": 4.337}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [1.4682684587400001, 5.79491330943, 11.642472142756]}, {"abc": [0.82707, 0.82707, 0.584071], "label": "O", "properties": {"magmom": 0.141}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 8.272370015553, 8.106990754366]}, {"abc": [0.494809, 0.494809, 0.255495], "label": "O", "properties": {"magmom": 0.141}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 4.945098448647, 3.54630790227]}, {"abc": [0.164375, 0.164375, 0.909884], "label": "O", "properties": {"magmom": 0.228}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 1.6778050607219999, 12.629322763064]}, {"abc": [0.677904, 0.677904, 0.421993], "label": "O", "properties": {"magmom": 0.184}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 6.777998418891, 5.857324450978]}, {"abc": [0.329652, 0.329652, 0.084466], "label": "O", "properties": {"magmom": 0.145}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 3.290884046814, 1.1724004120359999]}, {"abc": [0.990149, 0.990149, 0.753805], "label": "O", "properties": {"magmom": 0.162}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 9.905807548497, 10.46292345553]}, {"abc": [0.84671, 0.347765, 0.588495], "label": "O", "properties": {"magmom": 0.087}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.4421082176749997, 5.98066413336, 8.168396520269999]}, {"abc": [0.481166, 0.025964, 0.249654], "label": "O", "properties": {"magmom": 0.074}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.31567716863, 2.539160795052, 3.4652339694839998]}, {"abc": [0.154234, 0.658698, 0.905936], "label": "O", "properties": {"magmom": 0.117}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-1.4580598661600002, 4.091773147476, 12.574523946655999]}, {"abc": [0.347765, 0.84671, 0.588495], "label": "O", "properties": {"magmom": 0.087}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-1.4421082176749997, 5.98066413336, 8.168396520269999]}, {"abc": [0.025964, 0.481166, 0.249654], "label": "O", "properties": {"magmom": 0.074}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-1.31567716863, 2.539160795052, 3.4652339694839998]}, {"abc": [0.658698, 0.154234, 0.905936], "label": "O", "properties": {"magmom": 0.117}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.4580598661600002, 4.091773147476, 12.574523946655999]}, {"abc": [0.652235, 0.15329, 0.411505], "label": "O", "properties": {"magmom": 0.087}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.442108217675, 4.03383686664, 5.71174947973]}, {"abc": [0.341302, 0.845766, 0.094064], "label": "O", "properties": {"magmom": 0.117}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-1.4580598661600002, 5.922727852524001, 1.305622053344]}, {"abc": [0.974036, 0.518834, 0.750346], "label": "O", "properties": {"magmom": 0.074}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.31567716863, 7.475340204948, 10.414912030516]}, {"abc": [0.15329, 0.652235, 0.411505], "label": "O", "properties": {"magmom": 0.087}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-1.442108217675, 4.03383686664, 5.71174947973]}, {"abc": [0.845766, 0.341302, 0.094064], "label": "O", "properties": {"magmom": 0.117}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.4580598661600002, 5.922727852524001, 1.305622053344]}, {"abc": [0.518834, 0.974036, 0.750346], "label": "O", "properties": {"magmom": 0.074}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-1.31567716863, 7.475340204948, 10.414912030516]}, {"abc": [0.322096, 0.322096, 0.578007], "label": "O", "properties": {"magmom": 0.184}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 3.236502581109, 8.022821549022]}, {"abc": [0.009851, 0.009851, 0.246195], "label": "O", "properties": {"magmom": 0.162}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 0.108693451503, 3.41722254447]}, {"abc": [0.670348, 0.670348, 0.915534], "label": "O", "properties": {"magmom": 0.145}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 6.723616953186001, 12.707745587963998]}, {"abc": [0.17293, 0.17293, 0.415929], "label": "O", "properties": {"magmom": 0.141}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 1.742130984447, 5.773155245634]}, {"abc": [0.835625, 0.835625, 0.090116], "label": "O", "properties": {"magmom": 0.228}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 8.336695939278, 1.250823236936]}, {"abc": [0.505191, 0.505191, 0.744505], "label": "O", "properties": {"magmom": 0.141}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 5.069402551353, 10.33383809773]}], "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_Al5(FeO4)3\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   5.77712866\n_cell_length_b   5.77712866\n_cell_length_c   14.09082433\n_cell_angle_alpha   89.92215570\n_cell_angle_beta   89.92215570\n_cell_angle_gamma   59.95524326\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   Al5(FeO4)3\n_chemical_formula_sum   'Al10 Fe6 O24'\n_cell_volume   407.09384288\n_cell_formula_units_Z   2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n  1  'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n  Al  Al0  1  0.33570100  0.33570100  0.16342200  1.0\n  Al  Al1  1  0.66429900  0.66429900  0.83657800  1.0\n  Al  Al2  1  0.33576900  0.82844200  0.16301500  1.0\n  Al  Al3  1  0.00000000  0.50000000  0.50000000  1.0\n  Al  Al4  1  0.66423100  0.17155800  0.83698500  1.0\n  Al  Al5  1  0.16016300  0.16016300  0.33785700  1.0\n  Al  Al6  1  0.83983700  0.83983700  0.66214300  1.0\n  Al  Al7  1  0.82844200  0.33576900  0.16301500  1.0\n  Al  Al8  1  0.50000000  0.00000000  0.50000000  1.0\n  Al  Al9  1  0.17155800  0.66423100  0.83698500  1.0\n  Fe  Fe10  1  0.82980400  0.82980400  0.29323800  1.0\n  Fe  Fe11  1  0.49511200  0.49511200  0.62195800  1.0\n  Fe  Fe12  1  0.16615500  0.16615500  0.95345900  1.0\n  Fe  Fe13  1  0.83384500  0.83384500  0.04654100  1.0\n  Fe  Fe14  1  0.50488800  0.50488800  0.37804200  1.0\n  Fe  Fe15  1  0.17019600  0.17019600  0.70676200  1.0\n  O  O16  1  0.01723700  0.01723700  0.24794300  1.0\n  O  O17  1  0.68136600  0.68136600  0.57903600  1.0\n  O  O18  1  0.33850600  0.33850600  0.90100000  1.0\n  O  O19  1  0.66138000  0.17800600  0.09895500  1.0\n  O  O20  1  0.34366700  0.86180800  0.41432900  1.0\n  O  O21  1  0.97837400  0.53977000  0.75366000  1.0\n  O  O22  1  0.50014800  0.50014800  0.23896700  1.0\n  O  O23  1  0.17850500  0.17850500  0.57581000  1.0\n  O  O24  1  0.83395300  0.83395300  0.90559300  1.0\n  O  O25  1  0.17800600  0.66138000  0.09895500  1.0\n  O  O26  1  0.86180800  0.34366700  0.41432900  1.0\n  O  O27  1  0.53977000  0.97837400  0.75366000  1.0\n  O  O28  1  0.16604700  0.16604700  0.09440700  1.0\n  O  O29  1  0.82149500  0.82149500  0.42419000  1.0\n  O  O30  1  0.49985200  0.49985200  0.76103300  1.0\n  O  O31  1  0.46023000  0.02162600  0.24634000  1.0\n  O  O32  1  0.13819200  0.65633300  0.58567100  1.0\n  O  O33  1  0.82199400  0.33862000  0.90104500  1.0\n  O  O34  1  0.66149400  0.66149400  0.09900000  1.0\n  O  O35  1  0.31863400  0.31863400  0.42096400  1.0\n  O  O36  1  0.98276300  0.98276300  0.75205700  1.0\n  O  O37  1  0.02162600  0.46023000  0.24634000  1.0\n  O  O38  1  0.65633300  0.13819200  0.58567100  1.0\n  O  O39  1  0.33862000  0.82199400  0.90104500  1.0\n", "composition": {"Al": 10.0, "Fe": 6.0, "O": 24.0}, "description": "", "elements": ["Al", "Fe", "O"], "formula": "Al5(FeO4)3", "identifiers": {"materials_project_id": "mp-1359741"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 2.0496, "density": 4.033612728617626, "energy_above_hull": 0.06330630712499996, "formation_energy_per_atom": -2.71844733025, "is_stable": false, "ordering": "FM", "theoretical": true, "total_magnetization": 30.002037, "volume": 407.09384287796945}, "record_id": "mp-1359741", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 5.777128655995467, "alpha": 89.92215570127676, "b": 5.777128655995467, "beta": 89.92215570127676, "c": 14.090824332360757, "gamma": 59.95524325873386, "matrix": [[2.88661, 5.004268, 0.0], [-2.88661, 5.004268, 0.0], [0.0, 0.022101, 14.090807]], "pbc": [true, true, true], "volume": 407.09384287796945}, "properties": {}, "sites": [{"abc": [0.335701, 0.335701, 0.163422], "label": "Al", "properties": {"magmom": 0.011}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [0.0, 3.363487333358, 2.3027478615540002]}, {"abc": [0.664299, 0.664299, 0.836578], "label": "Al", "properties": {"magmom": 0.011}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [0.0, 6.667149666642, 11.788059138446]}, {"abc": [0.335769, 0.828442, 0.163015], "label": "Al", "properties": {"magmom": 0.011}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [-1.4221548085300002, 5.829626647063, 2.2970129031049997]}, {"abc": [0.0, 0.5, 0.5], "label": "Al", "properties": {"magmom": 0.013}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [-1.443305, 2.5131845, 7.0454035]}, {"abc": [0.664231, 0.171558, 0.836985], "label": "Al", "properties": {"magmom": 0.011}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [1.4221548085300002, 4.201010352937, 11.793794096894999]}, {"abc": [0.160163, 0.160163, 0.337857], "label": "Al", "properties": {"magmom": 0.011}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [0.0, 1.610464128925, 4.760677780599]}, {"abc": [0.839837, 0.839837, 0.662143], "label": "Al", "properties": {"magmom": 0.011}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [0.0, 8.420172871074998, 9.330129219401]}, {"abc": [0.828442, 0.335769, 0.163015], "label": "Al", "properties": {"magmom": 0.011}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [1.4221548085300002, 5.829626647063, 2.2970129031049997]}, {"abc": [0.5, 0.0, 0.5], "label": "Al", "properties": {"magmom": 0.013}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [1.443305, 2.5131845, 7.0454035]}, {"abc": [0.171558, 0.664231, 0.836985], "label": "Al", "properties": {"magmom": 0.011}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [-1.4221548085300002, 4.201010352937, 11.793794096894999]}, {"abc": [0.829804, 0.829804, 0.293238], "label": "Fe", "properties": {"magmom": 4.281}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [0.0, 8.311604059981999, 4.131960063066]}, {"abc": [0.495112, 0.495112, 0.621958], "label": "Fe", "properties": {"magmom": 4.277}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [0.0, 4.96909216979, 8.763890140106]}, {"abc": [0.166155, 0.166155, 0.953459], "label": "Fe", "properties": {"magmom": 4.275}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [0.0, 1.6840406964389998, 13.435006751412999]}, {"abc": [0.833845, 0.833845, 0.046541], "label": "Fe", "properties": {"magmom": 4.275}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [0.0, 8.346596303560998, 0.655800248587]}, {"abc": [0.504888, 0.504888, 0.378042], "label": "Fe", "properties": {"magmom": 4.277}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [0.0, 5.06154483021, 5.326916859894]}, {"abc": [0.170196, 0.170196, 0.706762], "label": "Fe", "properties": {"magmom": 4.281}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [0.0, 1.7190329400179998, 9.958846936934]}, {"abc": [0.017237, 0.017237, 0.247943], "label": "O", "properties": {"magmom": 0.088}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 0.17799692327499997, 3.493716960001]}, {"abc": [0.681366, 0.681366, 0.579036], "label": "O", "properties": {"magmom": 0.09}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 6.832273414812, 8.159084522052]}, {"abc": [0.338506, 0.338506, 0.901], "label": "O", "properties": {"magmom": 0.153}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 3.4078624882159994, 12.695817107]}, {"abc": [0.66138, 0.178006, 0.098955], "label": "O", "properties": {"magmom": 0.154}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.39531222214, 4.202699503902999, 1.394355806685]}, {"abc": [0.343667, 0.861808, 0.414329], "label": "O", "properties": {"magmom": 0.177}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-1.4956709920100002, 6.041677052529, 5.838229973503]}, {"abc": [0.978374, 0.53977, 0.75366], "label": "O", "properties": {"magmom": 0.098}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.2660786924399998, 7.613856078251999, 10.61967760362]}, {"abc": [0.500148, 0.500148, 0.238967], "label": "O", "properties": {"magmom": 0.098}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 5.011030672995, 3.3672378763690003]}, {"abc": [0.178505, 0.178505, 0.57581], "label": "O", "properties": {"magmom": 0.226}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 1.79929969549, 8.11362757867]}, {"abc": [0.833953, 0.833953, 0.905593], "label": "O", "properties": {"magmom": 0.071}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 8.366663133701001, 12.760536183551]}, {"abc": [0.178006, 0.66138, 0.098955], "label": "O", "properties": {"magmom": 0.154}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-1.39531222214, 4.202699503902999, 1.394355806685]}, {"abc": [0.861808, 0.343667, 0.414329], "label": "O", "properties": {"magmom": 0.177}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.4956709920100002, 6.041677052529, 5.838229973503]}, {"abc": [0.53977, 0.978374, 0.75366], "label": "O", "properties": {"magmom": 0.098}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-1.2660786924399998, 7.613856078251999, 10.61967760362]}, {"abc": [0.166047, 0.166047, 0.094407], "label": "O", "properties": {"magmom": 0.071}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 1.663973866299, 1.330270816449]}, {"abc": [0.821495, 0.821495, 0.42419], "label": "O", "properties": {"magmom": 0.226}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 8.23133730451, 5.97717942133]}, {"abc": [0.499852, 0.499852, 0.761033], "label": "O", "properties": {"magmom": 0.098}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 5.019606327005, 10.723569123631]}, {"abc": [0.46023, 0.021626, 0.24634], "label": "O", "properties": {"magmom": 0.098}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.2660786924399998, 2.4167809217479994, 3.47112939638]}, {"abc": [0.138192, 0.656333, 0.585671], "label": "O", "properties": {"magmom": 0.177}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-1.4956709920100002, 3.9889599474710002, 8.252577026497]}, {"abc": [0.821994, 0.33862, 0.901045], "label": "O", "properties": {"magmom": 0.154}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.3953122221400003, 5.827937496097, 12.696451193315]}, {"abc": [0.661494, 0.661494, 0.099], "label": "O", "properties": {"magmom": 0.153}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 6.622774511784, 1.394989893]}, {"abc": [0.318634, 0.318634, 0.420964], "label": "O", "properties": {"magmom": 0.09}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 3.1983635851879995, 5.931722477948]}, {"abc": [0.982763, 0.982763, 0.752057], "label": "O", "properties": {"magmom": 0.088}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 9.852640076725, 10.597090039999]}, {"abc": [0.021626, 0.46023, 0.24634], "label": "O", "properties": {"magmom": 0.098}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-1.2660786924399998, 2.4167809217479994, 3.47112939638]}, {"abc": [0.656333, 0.138192, 0.585671], "label": "O", "properties": {"magmom": 0.177}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.4956709920100002, 3.9889599474710002, 8.252577026497]}, {"abc": [0.33862, 0.821994, 0.901045], "label": "O", "properties": {"magmom": 0.154}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-1.3953122221400003, 5.827937496097, 12.696451193315]}], "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_AlFe3O\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   4.11363400\n_cell_length_b   4.11363400\n_cell_length_c   4.11363400\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   AlFe3O\n_chemical_formula_sum   'Al1 Fe3 O1'\n_cell_volume   69.61085155\n_cell_formula_units_Z   1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n  1  'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n  Al  Al0  1  0.50000000  0.50000000  0.50000000  1.0\n  Fe  Fe1  1  0.50000000  0.00000000  0.00000000  1.0\n  Fe  Fe2  1  0.00000000  0.50000000  0.00000000  1.0\n  Fe  Fe3  1  0.00000000  0.00000000  0.50000000  1.0\n  O  O4  1  0.00000000  0.00000000  0.00000000  1.0\n", "composition": {"Al": 1.0, "Fe": 3.0, "O": 1.0}, "description": "", "elements": ["Al", "Fe", "O"], "formula": "AlFe3O", "identifiers": {"materials_project_id": "mp-1206753"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 5.021773658614132, "energy_above_hull": 1.7379689023333311, "formation_energy_per_atom": 0.542747053, "is_stable": false, "ordering": "FM", "theoretical": true, "total_magnetization": 10.3525381, "volume": 69.61085155162793}, "record_id": "mp-1206753", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 4.113634, "alpha": 90.0, "b": 4.113634, "beta": 90.0, "c": 4.113634, "gamma": 90.0, "matrix": [[4.113634, 0.0, 0.0], [0.0, 4.113634, 0.0], [0.0, 0.0, 4.113634]], "pbc": [true, true, true], "volume": 69.61085155162793}, "properties": {}, "sites": [{"abc": [0.5, 0.5, 0.5], "label": "Al", "properties": {"magmom": -0.032}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [2.056817, 2.056817, 2.056817]}, {"abc": [0.5, 0.0, 0.0], "label": "Fe", "properties": {"magmom": 3.57}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [2.056817, 0.0, 0.0]}, {"abc": [0.0, 0.5, 0.0], "label": "Fe", "properties": {"magmom": 3.57}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [0.0, 2.056817, 0.0]}, {"abc": [0.0, 0.0, 0.5], "label": "Fe", "properties": {"magmom": 3.57}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [0.0, 0.0, 2.056817]}, {"abc": [0.0, 0.0, 0.0], "label": "O", "properties": {"magmom": 0.167}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 0.0, 0.0]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Cubic", "hall": "-P 4 2 3", "number": 221, "point_group": "m-3m", "symbol": "Pm-3m", "symprec": 0.1, "version": "2.7.0"}}}
{"cif": "# generated using pymatgen\ndata_AlFeO3\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   5.04411600\n_cell_length_b   8.66920600\n_cell_length_c   9.37697900\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   AlFeO3\n_chemical_formula_sum   'Al8 Fe8 O24'\n_cell_volume   410.04104515\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  Al  Al0  1  0.81823300  0.83677700  0.30333200  1.0\n  Al  Al1  1  0.18176700  0.16322300  0.80333200  1.0\n  Al  Al2  1  0.68176700  0.33677700  0.80333200  1.0\n  Al  Al3  1  0.31823300  0.66322300  0.30333200  1.0\n  Al  Al4  1  0.16877200  0.84538000  0.00202300  1.0\n  Al  Al5  1  0.83122800  0.15462000  0.50202300  1.0\n  Al  Al6  1  0.33122800  0.34538000  0.50202300  1.0\n  Al  Al7  1  0.66877200  0.65462000  0.00202300  1.0\n  Fe  Fe8  1  0.66776100  0.97086700  0.80131400  1.0\n  Fe  Fe9  1  0.33223900  0.02913300  0.30131400  1.0\n  Fe  Fe10  1  0.83223900  0.47086700  0.30131400  1.0\n  Fe  Fe11  1  0.16776100  0.52913300  0.80131400  1.0\n  Fe  Fe12  1  0.18425500  0.85066400  0.58103700  1.0\n  Fe  Fe13  1  0.81574500  0.14933600  0.08103700  1.0\n  Fe  Fe14  1  0.31574500  0.35066400  0.08103700  1.0\n  Fe  Fe15  1  0.68425500  0.64933600  0.58103700  1.0\n  O  O16  1  0.50036100  0.82551300  0.94350000  1.0\n  O  O17  1  0.49963900  0.17448700  0.44350000  1.0\n  O  O18  1  0.99963900  0.32551300  0.44350000  1.0\n  O  O19  1  0.00036100  0.67448700  0.94350000  1.0\n  O  O20  1  0.83615300  0.83101000  0.67185600  1.0\n  O  O21  1  0.16384700  0.16899000  0.17185600  1.0\n  O  O22  1  0.66384700  0.33101000  0.17185600  1.0\n  O  O23  1  0.33615300  0.66899000  0.67185600  1.0\n  O  O24  1  0.14621800  0.83404700  0.19463400  1.0\n  O  O25  1  0.85378200  0.16595300  0.69463400  1.0\n  O  O26  1  0.35378200  0.33404700  0.69463400  1.0\n  O  O27  1  0.64621800  0.66595300  0.19463400  1.0\n  O  O28  1  0.66555300  0.99237400  0.20160600  1.0\n  O  O29  1  0.33444700  0.00762600  0.70160600  1.0\n  O  O30  1  0.83444700  0.49237400  0.70160600  1.0\n  O  O31  1  0.16555300  0.50762600  0.20160600  1.0\n  O  O32  1  0.48063900  0.82038100  0.41590200  1.0\n  O  O33  1  0.51936100  0.17961900  0.91590200  1.0\n  O  O34  1  0.01936100  0.32038100  0.91590200  1.0\n  O  O35  1  0.98063900  0.67961900  0.41590200  1.0\n  O  O36  1  0.49690800  0.51021100  0.42916600  1.0\n  O  O37  1  0.00309200  0.01021100  0.92916600  1.0\n  O  O38  1  0.50309200  0.48978900  0.92916600  1.0\n  O  O39  1  0.99690800  0.98978900  0.42916600  1.0\n", "composition": {"Al": 8.0, "Fe": 8.0, "O": 24.0}, "description": "", "elements": ["Al", "Fe", "O"], "formula": "AlFeO3", "identifiers": {"materials_project_id": "mp-21216"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 2.0193000000000003, "density": 4.2383969545717015, "energy_above_hull": 0.04395583499999933, "formation_energy_per_atom": -2.5228653455, "is_stable": false, "ordering": "FM", "theoretical": false, "total_magnetization": 40.0036148, "volume": 410.0410451498143}, "record_id": "mp-21216", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 5.044116, "alpha": 90.0, "b": 8.669206, "beta": 90.0, "c": 9.376979, "gamma": 90.0, "matrix": [[5.044116, 0.0, 0.0], [0.0, 8.669206, 0.0], [0.0, 0.0, 9.376979]], "pbc": [true, true, true], "volume": 410.0410451498143}, "properties": {}, "sites": [{"abc": [0.818233, 0.836777, 0.303332], "label": "Al", "properties": {"magmom": 0.008}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [4.127262167027999, 7.2541921890620005, 2.844337794028]}, {"abc": [0.181767, 0.163223, 0.803332], "label": "Al", "properties": {"magmom": 0.008}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [0.9168538329720001, 1.4150138109380002, 7.532827294028]}, {"abc": [0.681767, 0.336777, 0.803332], "label": "Al", "properties": {"magmom": 0.008}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [3.438911832972, 2.919589189062, 7.532827294028]}, {"abc": [0.318233, 0.663223, 0.303332], "label": "Al", "properties": {"magmom": 0.008}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [1.605204167028, 5.749616810938001, 2.844337794028]}, {"abc": [0.168772, 0.84538, 0.002023], "label": "Al", "properties": {"magmom": 0.007}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [0.851305545552, 7.328773368280001, 0.018969628517]}, {"abc": [0.831228, 0.15462, 0.502023], "label": "Al", "properties": {"magmom": 0.007}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [4.192810454448, 1.3404326317200002, 4.707459128517]}, {"abc": [0.331228, 0.34538, 0.502023], "label": "Al", "properties": {"magmom": 0.007}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [1.6707524544480001, 2.9941703682800003, 4.707459128517]}, {"abc": [0.668772, 0.65462, 0.002023], "label": "Al", "properties": {"magmom": 0.007}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [3.373363545552, 5.67503563172, 0.018969628517]}, {"abc": [0.667761, 0.970867, 0.801314], "label": "Fe", "properties": {"magmom": 4.37}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [3.3682639442760003, 8.416646021602, 7.513904550406]}, {"abc": [0.332239, 0.029133, 0.301314], "label": "Fe", "properties": {"magmom": 4.37}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [1.675852055724, 0.25255997839800004, 2.8254150504060003]}, {"abc": [0.832239, 0.470867, 0.301314], "label": "Fe", "properties": {"magmom": 4.37}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [4.197910055724, 4.082043021602, 2.8254150504060003]}, {"abc": [0.167761, 0.529133, 0.801314], "label": "Fe", "properties": {"magmom": 4.37}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [0.8462059442759999, 4.587162978398, 7.513904550406]}, {"abc": [0.184255, 0.850664, 0.581037], "label": "Fe", "properties": {"magmom": 4.364}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [0.92940359358, 7.374581452784001, 5.448371747223001]}, {"abc": [0.815745, 0.149336, 0.081037], "label": "Fe", "properties": {"magmom": 4.364}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [4.11471240642, 1.294624547216, 0.759882247223]}, {"abc": [0.315745, 0.350664, 0.081037], "label": "Fe", "properties": {"magmom": 4.364}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [1.59265440642, 3.039978452784, 0.759882247223]}, {"abc": [0.684255, 0.649336, 0.581037], "label": "Fe", "properties": {"magmom": 4.364}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [3.4514615935799995, 5.629227547216001, 5.448371747223001]}, {"abc": [0.500361, 0.825513, 0.9435], "label": "O", "properties": {"magmom": 0.079}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.5238789258759997, 7.156542252678001, 8.8471796865]}, {"abc": [0.499639, 0.174487, 0.4435], "label": "O", "properties": {"magmom": 0.079}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.520237074124, 1.5126637473220002, 4.1586901865]}, {"abc": [0.999639, 0.325513, 0.4435], "label": "O", "properties": {"magmom": 0.079}, "species": [{"element": "O", "occu": 1.0}], "xyz": [5.0422950741240005, 2.8219392526780003, 4.1586901865]}, {"abc": [0.000361, 0.674487, 0.9435], "label": "O", "properties": {"magmom": 0.079}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.001820925876, 5.847266747322, 8.8471796865]}, {"abc": [0.836153, 0.83101, 0.671856], "label": "O", "properties": {"magmom": 0.349}, "species": [{"element": "O", "occu": 1.0}], "xyz": [4.217652725748, 7.204196878060001, 6.299979603024]}, {"abc": [0.163847, 0.16899, 0.171856], "label": "O", "properties": {"magmom": 0.349}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.826463274252, 1.46500912194, 1.611490103024]}, {"abc": [0.663847, 0.33101, 0.171856], "label": "O", "properties": {"magmom": 0.349}, "species": [{"element": "O", "occu": 1.0}], "xyz": [3.3485212742519996, 2.8695938780600003, 1.611490103024]}, {"abc": [0.336153, 0.66899, 0.671856], "label": "O", "properties": {"magmom": 0.349}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.6955947257479997, 5.79961212194, 6.299979603024]}, {"abc": [0.146218, 0.834047, 0.194634], "label": "O", "properties": {"magmom": 0.071}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.737540553288, 7.230525256682, 1.825078930686]}, {"abc": [0.853782, 0.165953, 0.694634], "label": "O", "properties": {"magmom": 0.071}, "species": [{"element": "O", "occu": 1.0}], "xyz": [4.306575446712, 1.438680743318, 6.513568430686]}, {"abc": [0.353782, 0.334047, 0.694634], "label": "O", "properties": {"magmom": 0.071}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.784517446712, 2.895922256682, 6.513568430686]}, {"abc": [0.646218, 0.665953, 0.194634], "label": "O", "properties": {"magmom": 0.071}, "species": [{"element": "O", "occu": 1.0}], "xyz": [3.259598553288, 5.773283743318001, 1.825078930686]}, {"abc": [0.665553, 0.992374, 0.201606], "label": "O", "properties": {"magmom": 0.24}, "species": [{"element": "O", "occu": 1.0}], "xyz": [3.357126536148, 8.603094635044, 1.8904552282740001]}, {"abc": [0.334447, 0.007626, 0.701606], "label": "O", "properties": {"magmom": 0.24}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.686989463852, 0.06611136495600001, 6.578944728274]}, {"abc": [0.834447, 0.492374, 0.701606], "label": "O", "properties": {"magmom": 0.24}, "species": [{"element": "O", "occu": 1.0}], "xyz": [4.209047463852, 4.2684916350440005, 6.578944728274]}, {"abc": [0.165553, 0.507626, 0.201606], "label": "O", "properties": {"magmom": 0.24}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.835068536148, 4.400714364956, 1.8904552282740001]}, {"abc": [0.480639, 0.820381, 0.415902], "label": "O", "properties": {"magmom": 0.151}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.424398870124, 7.112051887486001, 3.899904320058]}, {"abc": [0.519361, 0.179619, 0.915902], "label": "O", "properties": {"magmom": 0.151}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.619717129876, 1.5571541125140003, 8.588393820058]}, {"abc": [0.019361, 0.320381, 0.915902], "label": "O", "properties": {"magmom": 0.151}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.09765912987599999, 2.7774488874860004, 8.588393820058]}, {"abc": [0.980639, 0.679619, 0.415902], "label": "O", "properties": {"magmom": 0.151}, "species": [{"element": "O", "occu": 1.0}], "xyz": [4.946456870124, 5.891757112514, 3.899904320058]}, {"abc": [0.496908, 0.510211, 0.429166], "label": "O", "properties": {"magmom": 0.122}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.506461593328, 4.4231242624660005, 4.0242805695140005]}, {"abc": [0.003092, 0.010211, 0.929166], "label": "O", "properties": {"magmom": 0.122}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.015596406672000001, 0.088521262466, 8.712770069514]}, {"abc": [0.503092, 0.489789, 0.929166], "label": "O", "properties": {"magmom": 0.122}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.537654406672, 4.246081737534, 8.712770069514]}, {"abc": [0.996908, 0.989789, 0.429166], "label": "O", "properties": {"magmom": 0.122}, "species": [{"element": "O", "occu": 1.0}], "xyz": [5.028519593328, 8.580684737534002, 4.0242805695140005]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Orthorhombic", "hall": "P 2c -2n", "number": 33, "point_group": "mm2", "symbol": "Pna2_1", "symprec": 0.1, "version": "2.7.0"}}}
{"cif": "# generated using pymatgen\ndata_AlFeO3\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   4.86811200\n_cell_length_b   5.12117900\n_cell_length_c   7.33976900\n_cell_angle_alpha   89.99993521\n_cell_angle_beta   89.99996085\n_cell_angle_gamma   89.99852011\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   AlFeO3\n_chemical_formula_sum   'Al4 Fe4 O12'\n_cell_volume   182.98391244\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  Al  Al0  1  0.00000000  0.50000100  0.00000000  1.0\n  Al  Al1  1  0.00000000  0.50000100  0.50000000  1.0\n  Al  Al2  1  0.50000100  0.00000000  0.00000000  1.0\n  Al  Al3  1  0.50000100  0.00000000  0.50000000  1.0\n  Fe  Fe4  1  0.47628500  0.43692600  0.75000200  1.0\n  Fe  Fe5  1  0.52371500  0.56307100  0.24999900  1.0\n  Fe  Fe6  1  0.02374100  0.93691800  0.75000300  1.0\n  Fe  Fe7  1  0.97626000  0.06307600  0.25000000  1.0\n  O  O8  1  0.13832900  0.43651100  0.25000000  1.0\n  O  O9  1  0.36167200  0.93650000  0.25000000  1.0\n  O  O10  1  0.63832800  0.06350200  0.75000000  1.0\n  O  O11  1  0.86167100  0.56348900  0.74999900  1.0\n  O  O12  1  0.19002900  0.19364900  0.57166500  1.0\n  O  O13  1  0.19002900  0.19364800  0.92833600  1.0\n  O  O14  1  0.30997700  0.69364700  0.92833200  1.0\n  O  O15  1  0.30997600  0.69364800  0.57166700  1.0\n  O  O16  1  0.69002300  0.30635300  0.07166800  1.0\n  O  O17  1  0.69002300  0.30635400  0.42833300  1.0\n  O  O18  1  0.80997000  0.80635300  0.07166300  1.0\n  O  O19  1  0.80997100  0.80635300  0.42833500  1.0\n", "composition": {"Al": 4.0, "Fe": 4.0, "O": 12.0}, "description": "", "elements": ["Al", "Fe", "O"], "formula": "AlFeO3", "identifiers": {"materials_project_id": "mp-776154"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 2.1089, "density": 4.748823800527587, "energy_above_hull": 0.08031608349999964, "formation_energy_per_atom": -2.4865050969999998, "is_stable": false, "ordering": "AFM", "theoretical": true, "total_magnetization": 0.0, "volume": 182.98391243946458}, "record_id": "mp-776154", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 4.868112000408064, "alpha": 89.99993521094117, "b": 5.121179000426171, "beta": 89.99996084795562, "c": 7.339769000001363, "gamma": 89.99852010618645, "matrix": [[4.868112, 6.3e-05, 2e-06], [6.6e-05, 5.121179, 3e-06], [2e-06, 4e-06, 7.339769]], "pbc": [true, true, true], "volume": 182.98391243946458}, "properties": {}, "sites": [{"abc": [0.0, 0.500001, 0.0], "label": "Al", "properties": {"magmom": 0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [3.3000066e-05, 2.560594621179, 1.5000030000000001e-06]}, {"abc": [0.0, 0.500001, 0.5], "label": "Al", "properties": {"magmom": 0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [3.4000066e-05, 2.5605966211789997, 3.6698860000030002]}, {"abc": [0.500001, 0.0, 0.0], "label": "Al", "properties": {"magmom": -0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [2.434060868112, 3.1500063e-05, 1.000002e-06]}, {"abc": [0.500001, 0.0, 0.5], "label": "Al", "properties": {"magmom": -0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [2.4340618681120003, 3.3500063e-05, 3.669885500002]}, {"abc": [0.476285, 0.436926, 0.750002], "label": "Fe", "properties": {"magmom": -4.279}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [2.3186390610400003, 2.2376092617169996, 5.504843692885999]}, {"abc": [0.523715, 0.563071, 0.249999], "label": "Fe", "properties": {"magmom": -4.279}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [2.5495409387640002, 2.8836213747499997, 1.8349376468740002]}, {"abc": [0.023741, 0.936918, 0.750003], "label": "Fe", "properties": {"magmom": 4.279}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [0.115637183586, 4.798129282016999, 5.504851627543]}, {"abc": [0.97626, 0.063076, 0.25], "label": "Fe", "properties": {"magmom": 4.279}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [4.752547684136, 0.3230859909839999, 1.8349443917480002]}, {"abc": [0.138329, 0.436511, 0.25], "label": "O", "properties": {"magmom": -0.032}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.6734303745739999, 2.235460681196, 1.8349438361910002]}, {"abc": [0.361672, 0.9365, 0.25], "label": "O", "properties": {"magmom": 0.031}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.760722112264, 4.796007918836, 1.8349457828440001]}, {"abc": [0.638328, 0.063502, 0.75], "label": "O", "properties": {"magmom": 0.031}, "species": [{"element": "O", "occu": 1.0}], "xyz": [3.107457887868, 0.32524832352199995, 5.504828217162]}, {"abc": [0.861671, 0.563489, 0.749999], "label": "O", "properties": {"magmom": -0.031}, "species": [{"element": "O", "occu": 1.0}], "xyz": [4.1947496254239995, 2.8857853188, 5.50482282404]}, {"abc": [0.190029, 0.193649, 0.571665], "label": "O", "properties": {"magmom": 0.055}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.9250963794120001, 0.9917254506579999, 4.19589000639]}, {"abc": [0.190029, 0.193648, 0.928336], "label": "O", "properties": {"magmom": 0.055}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.9250970926880001, 0.9917217561629998, 6.813772755386]}, {"abc": [0.309977, 0.693647, 0.928332], "label": "O", "properties": {"magmom": -0.055}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.5090503907900001, 3.552313691692, 6.813745136203001]}, {"abc": [0.309976, 0.693648, 0.571667], "label": "O", "properties": {"magmom": -0.055}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.5090448094139999, 3.5523173861479997, 4.195906425819]}, {"abc": [0.690023, 0.306353, 0.071668], "label": "O", "properties": {"magmom": -0.055}, "species": [{"element": "O", "occu": 1.0}], "xyz": [3.35912960921, 1.5689323083079998, 0.5260288637970001]}, {"abc": [0.690023, 0.306354, 0.428333], "label": "O", "properties": {"magmom": -0.055}, "species": [{"element": "O", "occu": 1.0}], "xyz": [3.359130322606, 1.5689388561470001, 3.143867574185]}, {"abc": [0.80997, 0.806353, 0.071663], "label": "O", "properties": {"magmom": 0.055}, "species": [{"element": "O", "occu": 1.0}], "xyz": [3.943078039264, 4.129529364949, 0.5259939048460001]}, {"abc": [0.809971, 0.806353, 0.428335], "label": "O", "properties": {"magmom": 0.055}, "species": [{"element": "O", "occu": 1.0}], "xyz": [3.94308362072, 4.1295307917, 3.1438839936160003]}], "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_AlFeO3\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   4.96358685\n_cell_length_b   4.96334870\n_cell_length_c   9.49449421\n_cell_angle_alpha   105.15160027\n_cell_angle_beta   90.00137238\n_cell_angle_gamma   119.99849084\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   AlFeO3\n_chemical_formula_sum   'Al4 Fe4 O12'\n_cell_volume   193.12520974\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  Al  Al0  1  0.07576500  0.15154300  0.22732700  1.0\n  Al  Al1  1  0.57576500  0.15154300  0.72732700  1.0\n  Al  Al2  1  0.42423500  0.84845700  0.27267300  1.0\n  Al  Al3  1  0.92423500  0.84845700  0.77267300  1.0\n  Fe  Fe4  1  0.32114800  0.64233600  0.96349800  1.0\n  Fe  Fe5  1  0.67885200  0.35766400  0.03650200  1.0\n  Fe  Fe6  1  0.82114800  0.64233600  0.46349800  1.0\n  Fe  Fe7  1  0.17885200  0.35766400  0.53650200  1.0\n  O  O8  1  0.36246400  0.05175700  0.13108800  1.0\n  O  O9  1  0.86246400  0.05175700  0.63108800  1.0\n  O  O10  1  0.42062400  0.55821000  0.36893100  1.0\n  O  O11  1  0.92062400  0.55821000  0.86893100  1.0\n  O  O12  1  0.81069500  0.23134800  0.36893000  1.0\n  O  O13  1  0.31069500  0.23134800  0.86893000  1.0\n  O  O14  1  0.68930400  0.76865200  0.13106900  1.0\n  O  O15  1  0.18930400  0.76865200  0.63106900  1.0\n  O  O16  1  0.07937600  0.44179000  0.13106900  1.0\n  O  O17  1  0.57937600  0.44179000  0.63106900  1.0\n  O  O18  1  0.13753600  0.94824300  0.36891300  1.0\n  O  O19  1  0.63753600  0.94824300  0.86891300  1.0\n", "composition": {"Al": 4.0, "Fe": 4.0, "O": 12.0}, "description": "", "elements": ["Al", "Fe", "O"], "formula": "AlFeO3", "identifiers": {"materials_project_id": "mp-1178577"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 2.1956, "density": 4.49945586955662, "energy_above_hull": 0.03255285249999851, "formation_energy_per_atom": -2.5342683280000005, "is_stable": false, "ordering": "AFM", "theoretical": true, "total_magnetization": 0.0, "volume": 193.12520973604154}, "record_id": "mp-1178577", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 4.963586850660417, "alpha": 105.1516002685997, "b": 4.963348703352808, "beta": 90.00137237921214, "c": 9.494494209231265, "gamma": 119.99849084483289, "matrix": [[2.48191, -4.298525, -1.8e-05], [2.481671, 4.298388, 1.7e-05], [-2.481762, -1.432711, 9.051719]], "pbc": [true, true, true], "volume": 193.12520973604154}, "properties": {}, "sites": [{"abc": [0.075765, 0.151543, 0.227327], "label": "Al", "properties": {"magmom": -0.005}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [-4.973067099989237e-05, 1.8972562000119098e-05, 2.057701337574]}, {"abc": [0.575765, 0.151543, 0.727327], "label": "Al", "properties": {"magmom": 0.005}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [2.426932900023715e-05, -2.8655990274379994, 6.583551837573999]}, {"abc": [0.424235, 0.848457, 0.272673], "label": "Al", "properties": {"magmom": 0.005}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [2.481794730671, 1.4327510274380002, 2.4681661624260003]}, {"abc": [0.924235, 0.848457, 0.772673], "label": "Al", "properties": {"magmom": -0.005}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [2.4818687306710006, -1.432866972562, 6.9940166624260005]}, {"abc": [0.321148, 0.642336, 0.963498], "label": "Fe", "properties": {"magmom": -4.327}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [-4.566733999977757e-05, 0.00013246459000026967, 8.72131829211]}, {"abc": [0.678852, 0.357664, 0.036502], "label": "Fe", "properties": {"magmom": -4.327}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [2.48186466734, -1.4329804645899997, 0.33039970789]}, {"abc": [0.821148, 0.642336, 0.463498], "label": "Fe", "properties": {"magmom": 4.327}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [2.48179033266, -1.4327745354099997, 4.195449792110001]}, {"abc": [0.178852, 0.357664, 0.536502], "label": "Fe", "properties": {"magmom": 4.327}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [2.8667339999843833e-05, -7.34645900001274e-05, 4.85626820789]}, {"abc": [0.362464, 0.051757, 0.131088], "label": "O", "properties": {"magmom": -0.159}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.7027176551309999, -1.523400117452, 1.1865660957890003]}, {"abc": [0.862464, 0.051757, 0.631088], "label": "O", "properties": {"magmom": 0.159}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.7027916551310001, -4.389018117452, 5.7124165957890005]}, {"abc": [0.420624, 0.55821, 0.368931], "label": "O", "properties": {"magmom": 0.159}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.513645544328, 0.06276888393899993, 3.3394616607270002]}, {"abc": [0.920624, 0.55821, 0.868931], "label": "O", "properties": {"magmom": -0.159}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.513719544328, -2.802849116061, 7.865312160727]}, {"abc": [0.810695, 0.231348, 0.36893], "label": "O", "properties": {"magmom": 0.159}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.6706051952980006, -3.0189393270810005, 3.339440031076]}, {"abc": [0.310695, 0.231348, 0.86893], "label": "O", "properties": {"magmom": -0.159}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-0.8112308047019996, -1.586032327081, 7.865308531076]}, {"abc": [0.689304, 0.768652, 0.131069], "label": "O", "properties": {"magmom": -0.159}, "species": [{"element": "O", "occu": 1.0}], "xyz": [3.2930498045540006, 0.15319005831699997, 1.1864004172229998]}, {"abc": [0.189304, 0.768652, 0.631069], "label": "O", "properties": {"magmom": 0.159}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.811213804554, 1.5860970583169998, 5.712268917223001]}, {"abc": [0.079376, 0.44179, 0.131069], "label": "O", "properties": {"magmom": -0.159}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.9680994556720001, 1.3700011160610004, 1.186405839273]}, {"abc": [0.579376, 0.44179, 0.631069], "label": "O", "properties": {"magmom": 0.159}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.9681734556720001, -1.4956168839389998, 5.712256339273001]}, {"abc": [0.137536, 0.948243, 0.368913], "label": "O", "properties": {"magmom": 0.159}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.7790248631069998, 2.956168684741, 3.3393104559299998]}, {"abc": [0.637536, 0.948243, 0.868913], "label": "O", "properties": {"magmom": -0.159}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.779098863107, 0.09055068474099981, 7.86516095593]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Trigonal", "hall": "-R 3", "number": 148, "point_group": "-3", "symbol": "R-3", "symprec": 0.1, "version": "2.7.0"}}}
{"cif": "# generated using pymatgen\ndata_AlFeO3\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   4.88617100\n_cell_length_b   4.93583800\n_cell_length_c   7.43877800\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   AlFeO3\n_chemical_formula_sum   'Al4 Fe4 O12'\n_cell_volume   179.40360141\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  Al  Al0  1  0.99427200  0.46466800  0.25000000  1.0\n  Al  Al1  1  0.49427200  0.03533200  0.75000000  1.0\n  Al  Al2  1  0.50572800  0.96466800  0.25000000  1.0\n  Al  Al3  1  0.00572800  0.53533200  0.75000000  1.0\n  Fe  Fe4  1  0.00000000  0.00000000  0.00000000  1.0\n  Fe  Fe5  1  0.50000000  0.50000000  0.00000000  1.0\n  Fe  Fe6  1  0.50000000  0.50000000  0.50000000  1.0\n  Fe  Fe7  1  0.00000000  0.00000000  0.50000000  1.0\n  O  O8  1  0.66421700  0.82862500  0.92237500  1.0\n  O  O9  1  0.16421700  0.67137500  0.07762500  1.0\n  O  O10  1  0.83578300  0.32862500  0.57762500  1.0\n  O  O11  1  0.33578300  0.17137500  0.42237500  1.0\n  O  O12  1  0.33578300  0.17137500  0.07762500  1.0\n  O  O13  1  0.83578300  0.32862500  0.92237500  1.0\n  O  O14  1  0.16421700  0.67137500  0.42237500  1.0\n  O  O15  1  0.66421700  0.82862500  0.57762500  1.0\n  O  O16  1  0.14159900  0.89255700  0.75000000  1.0\n  O  O17  1  0.64159900  0.60744300  0.25000000  1.0\n  O  O18  1  0.35840100  0.39255700  0.75000000  1.0\n  O  O19  1  0.85840100  0.10744300  0.25000000  1.0\n", "composition": {"Al": 4.0, "Fe": 4.0, "O": 12.0}, "description": "", "elements": ["Al", "Fe", "O"], "formula": "AlFeO3", "identifiers": {"materials_project_id": "mp-1254277"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 1.3295000000000003, "density": 4.843594842378576, "energy_above_hull": 0.2802331709999999, "formation_energy_per_atom": -2.2865880094999995, "is_stable": false, "ordering": "FM", "theoretical": true, "total_magnetization": 19.9992519, "volume": 179.40360141259467}, "record_id": "mp-1254277", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 4.886171, "alpha": 90.0, "b": 4.935838, "beta": 90.0, "c": 7.438778, "gamma": 90.0, "matrix": [[4.886171, 0.0, 0.0], [0.0, 4.935838, 0.0], [0.0, 0.0, 7.438778]], "pbc": [true, true, true], "volume": 179.40360141259467}, "properties": {}, "sites": [{"abc": [0.994272, 0.464668, 0.25], "label": "Al", "properties": {"magmom": 0.012}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [4.858183012512001, 2.293525971784, 1.8596945]}, {"abc": [0.494272, 0.035332, 0.75], "label": "Al", "properties": {"magmom": 0.012}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [2.4150975125119998, 0.17439302821600003, 5.5790835]}, {"abc": [0.505728, 0.964668, 0.25], "label": "Al", "properties": {"magmom": 0.012}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [2.471073487488, 4.761444971784, 1.8596945]}, {"abc": [0.005728, 0.535332, 0.75], "label": "Al", "properties": {"magmom": 0.012}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [0.027987987487999997, 2.642312028216, 5.5790835]}, {"abc": [0.0, 0.0, 0.0], "label": "Fe", "properties": {"magmom": 4.378}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [0.0, 0.0, 0.0]}, {"abc": [0.5, 0.5, 0.0], "label": "Fe", "properties": {"magmom": 4.378}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [2.4430855, 2.467919, 0.0]}, {"abc": [0.5, 0.5, 0.5], "label": "Fe", "properties": {"magmom": 4.378}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [2.4430855, 2.467919, 3.719389]}, {"abc": [0.0, 0.0, 0.5], "label": "Fe", "properties": {"magmom": 4.378}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [0.0, 0.0, 3.719389]}, {"abc": [0.664217, 0.828625, 0.922375], "label": "O", "properties": {"magmom": 0.19}, "species": [{"element": "O", "occu": 1.0}], "xyz": [3.245477843107, 4.08995876275, 6.8613428577499995]}, {"abc": [0.164217, 0.671375, 0.077625], "label": "O", "properties": {"magmom": 0.19}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.802392343107, 3.3137982372500003, 0.57743514225]}, {"abc": [0.835783, 0.328625, 0.577625], "label": "O", "properties": {"magmom": 0.19}, "species": [{"element": "O", "occu": 1.0}], "xyz": [4.083778656893, 1.62203976275, 4.29682414225]}, {"abc": [0.335783, 0.171375, 0.422375], "label": "O", "properties": {"magmom": 0.19}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.640693156893, 0.84587923725, 3.14195385775]}, {"abc": [0.335783, 0.171375, 0.077625], "label": "O", "properties": {"magmom": 0.19}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.640693156893, 0.84587923725, 0.57743514225]}, {"abc": [0.835783, 0.328625, 0.922375], "label": "O", "properties": {"magmom": 0.19}, "species": [{"element": "O", "occu": 1.0}], "xyz": [4.083778656893, 1.62203976275, 6.8613428577499995]}, {"abc": [0.164217, 0.671375, 0.422375], "label": "O", "properties": {"magmom": 0.19}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.802392343107, 3.3137982372500003, 3.14195385775]}, {"abc": [0.664217, 0.828625, 0.577625], "label": "O", "properties": {"magmom": 0.19}, "species": [{"element": "O", "occu": 1.0}], "xyz": [3.245477843107, 4.08995876275, 4.29682414225]}, {"abc": [0.141599, 0.892557, 0.75], "label": "O", "properties": {"magmom": 0.137}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.691876927429, 4.405516757766001, 5.5790835]}, {"abc": [0.641599, 0.607443, 0.25], "label": "O", "properties": {"magmom": 0.137}, "species": [{"element": "O", "occu": 1.0}], "xyz": [3.134962427429, 2.998240242234, 1.8596945]}, {"abc": [0.358401, 0.392557, 0.75], "label": "O", "properties": {"magmom": 0.137}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.751208572571, 1.9375977577660002, 5.5790835]}, {"abc": [0.858401, 0.107443, 0.25], "label": "O", "properties": {"magmom": 0.137}, "species": [{"element": "O", "occu": 1.0}], "xyz": [4.194294072571, 0.530321242234, 1.8596945]}], "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_AlFeO3\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   4.98235037\n_cell_length_b   5.00152093\n_cell_length_c   7.94345649\n_cell_angle_alpha   91.03709341\n_cell_angle_beta   89.68984125\n_cell_angle_gamma   90.23283036\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   AlFeO3\n_chemical_formula_sum   'Al4 Fe4 O12'\n_cell_volume   197.90872811\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  Al  Al0  1  0.98168600  0.99390700  0.75323200  1.0\n  Al  Al1  1  0.48536700  0.50781900  0.25627100  1.0\n  Al  Al2  1  0.51474500  0.49210100  0.74309300  1.0\n  Al  Al3  1  0.01793900  0.00636300  0.24643700  1.0\n  Fe  Fe4  1  0.00037400  0.50039200  0.49996800  1.0\n  Fe  Fe5  1  0.49988300  0.00016200  0.49990100  1.0\n  Fe  Fe6  1  0.50004500  0.99967100  0.99982000  1.0\n  Fe  Fe7  1  0.00008200  0.49947600  0.99995300  1.0\n  O  O8  1  0.65590600  0.33409600  0.42131500  1.0\n  O  O9  1  0.15758500  0.16763100  0.58995000  1.0\n  O  O10  1  0.84568700  0.83206400  0.07457900  1.0\n  O  O11  1  0.33717900  0.66187000  0.91416700  1.0\n  O  O12  1  0.34365700  0.66758300  0.57918000  1.0\n  O  O13  1  0.84270500  0.83361800  0.41043200  1.0\n  O  O14  1  0.15381000  0.16674600  0.92578700  1.0\n  O  O15  1  0.66354200  0.33621100  0.08582700  1.0\n  O  O16  1  0.14941100  0.35276800  0.25981700  1.0\n  O  O17  1  0.64201000  0.14285200  0.75370500  1.0\n  O  O18  1  0.35779200  0.85725700  0.24627400  1.0\n  O  O19  1  0.85059900  0.64741300  0.74029300  1.0\n", "composition": {"Al": 4.0, "Fe": 4.0, "O": 12.0}, "description": "", "elements": ["Al", "Fe", "O"], "formula": "AlFeO3", "identifiers": {"materials_project_id": "mp-1259818"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 1.3607999999999993, "density": 4.390702556649194, "energy_above_hull": 0.2106262885000003, "formation_energy_per_atom": -2.356194891999999, "is_stable": false, "ordering": "FM", "theoretical": true, "total_magnetization": 20.0000811, "volume": 197.90872811237276}, "record_id": "mp-1259818", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 4.982350366878467, "alpha": 91.03709340673778, "b": 5.001520929513841, "beta": 89.68984124567312, "c": 7.943456491072196, "gamma": 90.23283035597142, "matrix": [[4.982323, -0.009806, 0.013287], [-0.010363, 5.001314, -0.0443], [0.021673, -0.073378, 7.943088]], "pbc": [true, true, true], "volume": 197.90872811237276}, "properties": {}, "sites": [{"abc": [0.981686, 0.993907, 0.753232], "label": "Al", "properties": {"magmom": 0.01}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [4.8971016754729995, 4.905943923185999, 5.952001642198]}, {"abc": [0.485367, 0.507819, 0.256271], "label": "Al", "properties": {"magmom": 0.01}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [2.418546800627, 2.516198111926, 2.0195357944770005]}, {"abc": [0.514745, 0.492101, 0.743093], "label": "Al", "properties": {"magmom": 0.01}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [2.575631264561, 2.4015773530899995, 5.887492433699]}, {"abc": [0.017939, 0.006363, 0.246437], "label": "Al", "properties": {"magmom": 0.01}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [0.094652981629, 0.013564396961999996, 1.9574272520490001]}, {"abc": [0.000374, 0.500392, 0.499968], "label": "Fe", "properties": {"magmom": 4.365}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [0.0075136329700000015, 2.4659271957399995, 3.9491274249220005]}, {"abc": [0.499883, 0.000162, 0.499901], "label": "Fe", "properties": {"magmom": 4.357}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [2.501411243776, -0.040773375407999995, 3.977392403109]}, {"abc": [0.500045, 0.999671, 0.99982], "label": "Fe", "properties": {"magmom": 4.363}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [2.5026952128219997, 4.921400334464, 7.904016916775001]}, {"abc": [8.2e-05, 0.499476, 0.999953], "label": "Fe", "properties": {"magmom": 4.353}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [0.016904462067, 2.4246609561379997, 7.920588977597999]}, {"abc": [0.655906, 0.334096, 0.421315], "label": "O", "properties": {"magmom": 0.194}, "species": [{"element": "O", "occu": 1.0}], "xyz": [3.2736044727849998, 1.6335719358379999, 3.340456690942]}, {"abc": [0.157585, 0.167631, 0.58995], "label": "O", "properties": {"magmom": 0.188}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.7961881962520001, 0.7935406375240001, 4.680692544195]}, {"abc": [0.845687, 0.832064, 0.074579], "label": "O", "properties": {"magmom": 0.199}, "species": [{"element": "O", "occu": 1.0}], "xyz": [4.206479462336, 4.147648067512, 0.5667637679210001]}, {"abc": [0.337179, 0.66187, 0.914167], "label": "O", "properties": {"magmom": 0.195}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.692888469398, 3.2398335737799995, 7.2364681840689995]}, {"abc": [0.343657, 0.667583, 0.57918], "label": "O", "properties": {"magmom": 0.195}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.717844580722, 3.2929232334800003, 4.5754699514990005]}, {"abc": [0.842705, 0.833618, 0.410432], "label": "O", "properties": {"magmom": 0.188}, "species": [{"element": "O", "occu": 1.0}], "xyz": [4.198885013117001, 4.130805129525999, 3.234365237951]}, {"abc": [0.15381, 0.166746, 0.925787], "label": "O", "properties": {"magmom": 0.199}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.784667693483, 0.7645084448980001, 7.3482644359260005]}, {"abc": [0.663542, 0.336211, 0.085827], "label": "O", "properties": {"magmom": 0.195}, "species": [{"element": "O", "occu": 1.0}], "xyz": [3.3043565420439998, 1.668692274796, 0.67565374903]}, {"abc": [0.149411, 0.352768, 0.259817], "label": "O", "properties": {"magmom": 0.122}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.7463891408099999, 1.7437735610600003, 2.0501068964530003]}, {"abc": [0.64201, 0.142852, 0.753705], "label": "O", "properties": {"magmom": 0.124}, "species": [{"element": "O", "occu": 1.0}], "xyz": [3.2135558624189997, 0.652846791978, 5.98894718431]}, {"abc": [0.357792, 0.857257, 0.246274], "label": "O", "properties": {"magmom": 0.124}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.779089052927, 4.265831833774, 1.922953551316]}, {"abc": [0.850599, 0.647413, 0.740293], "label": "O", "properties": {"magmom": 0.122}, "species": [{"element": "O", "occu": 1.0}], "xyz": [4.2472941907470005, 3.175253507134, 5.862833957797]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Monoclinic", "hall": "-P 2ybc", "number": 14, "point_group": "2/m", "symbol": "P2_1/c", "symprec": 0.1, "version": "2.7.0"}}}
{"cif": "# generated using pymatgen\ndata_AlFeO3\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   4.97475343\n_cell_length_b   4.99971735\n_cell_length_c   7.94540137\n_cell_angle_alpha   88.65856987\n_cell_angle_beta   90.34331471\n_cell_angle_gamma   90.39421631\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   AlFeO3\n_chemical_formula_sum   'Al4 Fe4 O12'\n_cell_volume   197.55869509\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  Al  Al0  1  0.98091320  0.99358397  0.74473136  1.0\n  Al  Al1  1  0.48746293  0.51029751  0.24100701  1.0\n  Al  Al2  1  0.51282705  0.49026249  0.75790742  1.0\n  Al  Al3  1  0.01877682  0.00693810  0.25419340  1.0\n  Fe  Fe4  1  0.99996765  0.50063777  0.49964882  1.0\n  Fe  Fe5  1  0.49959227  0.00040682  0.49969187  1.0\n  Fe  Fe6  1  0.50003676  0.99962461  -0.00009320  1.0\n  Fe  Fe7  1  -0.00011249  0.49962760  0.99968548  1.0\n  O  O8  1  0.66302350  0.33907693  0.41334700  1.0\n  O  O9  1  0.15495447  0.16790236  0.57299481  1.0\n  O  O10  1  0.84098608  0.82910515  0.09305006  1.0\n  O  O11  1  0.34468281  0.66543535  0.92312539  1.0\n  O  O12  1  0.33620018  0.66284071  0.58708138  1.0\n  O  O13  1  0.84624541  0.83486875  0.42767439  1.0\n  O  O14  1  0.15786512  0.16697295  0.90823371  1.0\n  O  O15  1  0.65671704  0.33163088  0.07775649  1.0\n  O  O16  1  0.15054641  0.35376517  0.23962617  1.0\n  O  O17  1  0.64109714  0.14132936  0.74641841  1.0\n  O  O18  1  0.35872198  0.85915604  0.25347974  1.0\n  O  O19  1  0.84949766  0.64653747  0.76044128  1.0\n", "composition": {"Al": 4.0, "Fe": 4.0, "O": 12.0}, "description": "", "elements": ["Al", "Fe", "O"], "formula": "AlFeO3", "identifiers": {"materials_project_id": "mp-1264966"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.6706000000000003, "density": 4.398481970668374, "energy_above_hull": 0.23604759199999936, "formation_energy_per_atom": -2.3307735885, "is_stable": false, "ordering": "FM", "theoretical": true, "total_magnetization": 18.0000001, "volume": 197.55869509092068}, "record_id": "mp-1264966", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 4.974753428114494, "alpha": 88.65856987291879, "b": 4.9997173514073046, "beta": 90.34331471233793, "c": 7.945401365495271, "gamma": 90.39421631063696, "matrix": [[4.97470271, -0.01701188, -0.01467016], [-0.01713189, 4.99934798, 0.05830838], [-0.02386097, 0.0932737, 7.94481803]], "pbc": [true, true, true], "volume": 197.55869509092065}, "properties": {}, "sites": [{"abc": [0.9809132, 0.99358397, 0.74473136], "label": "Al", "properties": {"magmom": 0.008}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [4.84495957039595, 5.020048685184296, 5.960299254528977]}, {"abc": [0.48746293, 0.51029751, 0.24100701], "label": "Al", "properties": {"magmom": 0.008}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [2.410490137051547, 2.5653417804965586, 1.9373603003533553]}, {"abc": [0.51282705, 0.49026249, 0.75790742], "label": "Al", "properties": {"magmom": 0.009}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [2.5246785861351015, 2.51296146613677, 6.04249969217762]}, {"abc": [0.01877682, 0.0069381, 0.2541934], "label": "Al", "properties": {"magmom": 0.008}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [0.08722493348157519, 0.05807610614499639, 2.019649397844589]}, {"abc": [0.99996765, 0.50063777, 0.49964882], "label": "Fe", "properties": {"magmom": 3.144}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [4.95404280165729, 2.5324551886375564, 3.984140645719413]}, {"abc": [0.49959227, 0.00040682, 0.49969187], "label": "Fe", "properties": {"magmom": 4.316}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [2.473392917149248, 0.040142940573875, 3.9626556006999047]}, {"abc": [0.50003676, 0.99962461, -9.32e-05], "label": "Fe", "properties": {"magmom": 4.359}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [2.4704109900542104, 4.988956016296239, 0.050210415301754206]}, {"abc": [-0.00011249, 0.4996276, 0.99968548], "label": "Fe", "properties": {"magmom": 4.366}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [-0.0329726346397275, 2.591058510034505, 7.971453352038791]}, {"abc": [0.6630235, 0.33907693, 0.413347], "label": "O", "properties": {"magmom": 0.052}, "species": [{"element": "O", "occu": 1.0}], "xyz": [3.2826729132107975, 1.7224386929148214, 3.2940110639013236]}, {"abc": [0.15495447, 0.16790236, 0.57299481], "label": "O", "properties": {"magmom": 0.053}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.7543037251017877, 0.8902116034636262, 4.5598564053265855]}, {"abc": [0.84098608, 0.82910515, 0.09305006], "label": "O", "properties": {"magmom": 0.181}, "species": [{"element": "O", "occu": 1.0}], "xyz": [4.167231328329885, 4.139357525966888, 0.775272172175366]}, {"abc": [0.34468281, 0.66543535, 0.92312539], "label": "O", "properties": {"magmom": 0.19}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.681267676542075, 3.4069824909305533, 7.367807147704066]}, {"abc": [0.33620018, 0.66284071, 0.58708138], "label": "O", "properties": {"magmom": 0.052}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.6471319012215073, 3.3628112199958333, 4.697971790466802]}, {"abc": [0.84624541, 0.83486875, 0.42767439], "label": "O", "properties": {"magmom": 0.053}, "species": [{"element": "O", "occu": 1.0}], "xyz": [4.1853117290730655, 4.1992939462626975, 3.434060493402411]}, {"abc": [0.15786512, 0.16697295, 0.90823371], "label": "O", "properties": {"magmom": 0.181}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.760800140758801, 0.9167846164159423, 7.223171570311293]}, {"abc": [0.65671704, 0.33163088, 0.07775649], "label": "O", "properties": {"magmom": 0.191}, "species": [{"element": "O", "occu": 1.0}], "xyz": [3.2594352295592195, 1.6540188140765002, 0.6274638790207627]}, {"abc": [0.15054641, 0.35376517, 0.23962617], "label": "O", "properties": {"magmom": 0.104}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.7371452549759149, 1.788384930065235, 1.9222052499168443]}, {"abc": [0.64109714, 0.14132936, 0.74641841], "label": "O", "properties": {"magmom": 0.122}, "species": [{"element": "O", "occu": 1.0}], "xyz": [3.1690361733935006, 0.7652695896654864, 5.928994130100627]}, {"abc": [0.35872198, 0.85915604, 0.25347974], "label": "O", "properties": {"magmom": 0.122}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.7637679668007022, 4.312760471026515, 2.0586838966092107]}, {"abc": [0.84949766, 0.64653747, 0.76044128], "label": "O", "properties": {"magmom": 0.104}, "species": [{"element": "O", "occu": 1.0}], "xyz": [4.196777035954899, 3.2887434142049456, 6.066803877993451]}], "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_AlFeO3\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   3.18759950\n_cell_length_b   3.18759950\n_cell_length_c   11.96411600\n_cell_angle_alpha   90.00000000\n_cell_angle_beta   90.00000000\n_cell_angle_gamma   119.99998963\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   AlFeO3\n_chemical_formula_sum   'Al2 Fe2 O6'\n_cell_volume   105.27828276\n_cell_formula_units_Z   2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n  1  'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n  Al  Al0  1  0.00000000  0.00000000  0.50000000  1.0\n  Al  Al1  1  0.00000000  0.00000000  0.00000000  1.0\n  Fe  Fe2  1  0.66666700  0.33333300  0.75000000  1.0\n  Fe  Fe3  1  0.33333300  0.66666700  0.25000000  1.0\n  O  O4  1  0.33333300  0.66666700  0.42426300  1.0\n  O  O5  1  0.66666700  0.33333300  0.92426300  1.0\n  O  O6  1  0.66666700  0.33333300  0.57573700  1.0\n  O  O7  1  0.33333300  0.66666700  0.07573700  1.0\n  O  O8  1  0.00000000  0.00000000  0.25000000  1.0\n  O  O9  1  0.00000000  0.00000000  0.75000000  1.0\n", "composition": {"Al": 2.0, "Fe": 2.0, "O": 6.0}, "description": "", "elements": ["Al", "Fe", "O"], "formula": "AlFeO3", "identifiers": {"materials_project_id": "mp-1398131"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 4.126959215719854, "energy_above_hull": 0.2655445504999996, "formation_energy_per_atom": -2.3012766299999994, "is_stable": false, "ordering": "FM", "theoretical": true, "total_magnetization": 10.0001069, "volume": 105.2782827603756}, "record_id": "mp-1398131", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 3.187599500213915, "alpha": 90.0, "b": 3.187599500213915, "beta": 90.0, "c": 11.964116, "gamma": 119.99998962680786, "matrix": [[1.5938, -2.760542, 0.0], [1.5938, 2.760542, 0.0], [0.0, 0.0, 11.964116]], "pbc": [true, true, true], "volume": 105.2782827603756}, "properties": {}, "sites": [{"abc": [0.0, 0.0, 0.5], "label": "Al", "properties": {"magmom": 0.003}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [0.0, 0.0, 5.982058]}, {"abc": [0.0, 0.0, 0.0], "label": "Al", "properties": {"magmom": 0.003}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [0.0, 0.0, 0.0]}, {"abc": [0.666667, 0.333333, 0.75], "label": "Fe", "properties": {"magmom": 4.367}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [1.5937999999999999, -0.9201825070280001, 8.973087]}, {"abc": [0.333333, 0.666667, 0.25], "label": "Fe", "properties": {"magmom": 4.367}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [1.5937999999999999, 0.9201825070280001, 2.991029]}, {"abc": [0.333333, 0.666667, 0.424263], "label": "O", "properties": {"magmom": 0.106}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.5937999999999999, 0.9201825070280001, 5.075931746508]}, {"abc": [0.666667, 0.333333, 0.924263], "label": "O", "properties": {"magmom": 0.106}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.5937999999999999, -0.9201825070280001, 11.057989746508]}, {"abc": [0.666667, 0.333333, 0.575737], "label": "O", "properties": {"magmom": 0.106}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.5937999999999999, -0.9201825070280001, 6.888184253492001]}, {"abc": [0.333333, 0.666667, 0.075737], "label": "O", "properties": {"magmom": 0.106}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.5937999999999999, 0.9201825070280001, 0.906126253492]}, {"abc": [0.0, 0.0, 0.25], "label": "O", "properties": {"magmom": 0.302}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 0.0, 2.991029]}, {"abc": [0.0, 0.0, 0.75], "label": "O", "properties": {"magmom": 0.302}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 0.0, 8.973087]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Hexagonal", "hall": "-P 6c 2c", "number": 194, "point_group": "6/mmm", "symbol": "P6_3/mmc", "symprec": 0.1, "version": "2.7.0"}}}
{"cif": "# generated using pymatgen\ndata_AlFeO3\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   3.80102300\n_cell_length_b   3.80102300\n_cell_length_c   3.80102300\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   AlFeO3\n_chemical_formula_sum   'Al1 Fe1 O3'\n_cell_volume   54.91632829\n_cell_formula_units_Z   1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n  1  'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n  Al  Al0  1  0.00000000  0.00000000  0.00000000  1.0\n  Fe  Fe1  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, "Fe": 1.0, "O": 3.0}, "description": "", "elements": ["Al", "Fe", "O"], "formula": "AlFeO3", "identifiers": {"materials_project_id": "mp-1421498"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 3.955828737737482, "energy_above_hull": 1.4042949875000001, "formation_energy_per_atom": -1.1625261929999993, "is_stable": false, "ordering": "FM", "theoretical": true, "total_magnetization": 4.4499198, "volume": 54.91632829150119}, "record_id": "mp-1421498", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 3.801023, "alpha": 90.0, "b": 3.801023, "beta": 90.0, "c": 3.801023, "gamma": 90.0, "matrix": [[3.801023, 0.0, 0.0], [0.0, 3.801023, 0.0], [0.0, 0.0, 3.801023]], "pbc": [true, true, true], "volume": 54.91632829150119}, "properties": {}, "sites": [{"abc": [0.0, 0.0, 0.0], "label": "Al", "properties": {"magmom": -0.007}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [0.0, 0.0, 0.0]}, {"abc": [0.5, 0.5, 0.5], "label": "Fe", "properties": {"magmom": 4.152}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [1.9005115, 1.9005115, 1.9005115]}, {"abc": [0.5, 0.5, 0.0], "label": "O", "properties": {"magmom": 0.077}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.9005115, 1.9005115, 0.0]}, {"abc": [0.5, 0.0, 0.5], "label": "O", "properties": {"magmom": 0.075}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.9005115, 0.0, 1.9005115]}, {"abc": [0.0, 0.5, 0.5], "label": "O", "properties": {"magmom": 0.112}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 1.9005115, 1.9005115]}], "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"}}}