raw/materials_project/materials_project-part-169.jsonl

{"cif": "# generated using pymatgen\ndata_Al12Fe7\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   4.84512472\n_cell_length_b   6.34094237\n_cell_length_c   8.75763270\n_cell_angle_alpha   87.55747048\n_cell_angle_beta   73.93996839\n_cell_angle_gamma   82.84489245\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   Al12Fe7\n_chemical_formula_sum   'Al12 Fe7'\n_cell_volume   256.53417479\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  0.40488835  0.45904068  0.29711769  1.0\n  Al  Al1  1  0.59511165  0.54095932  0.70288231  1.0\n  Al  Al2  1  0.03797171  0.11402410  0.70963148  1.0\n  Al  Al3  1  0.96202829  0.88597590  0.29036852  1.0\n  Al  Al4  1  0.59701323  0.18214201  0.52673098  1.0\n  Al  Al5  1  0.40298677  0.81785799  0.47326902  1.0\n  Al  Al6  1  0.31297025  0.66386461  0.03258704  1.0\n  Al  Al7  1  0.68702975  0.33613539  0.96741296  1.0\n  Al  Al8  1  0.01153439  0.29648235  0.17189236  1.0\n  Al  Al9  1  0.98846561  0.70351765  0.82810764  1.0\n  Al  Al10  1  0.48790934  0.01951361  0.16744846  1.0\n  Al  Al11  1  0.51209066  0.98048639  0.83255154  1.0\n  Fe  Fe12  1  0.22082472  0.34067002  0.87599334  1.0\n  Fe  Fe13  1  0.77917528  0.65932998  0.12400666  1.0\n  Fe  Fe14  1  0.13033742  0.17187480  0.42350334  1.0\n  Fe  Fe15  1  0.86966258  0.82812520  0.57649666  1.0\n  Fe  Fe16  1  -0.00000000  0.00000000  0.00000000  1.0\n  Fe  Fe17  1  0.18200092  0.47322112  0.59006934  1.0\n  Fe  Fe18  1  0.81799908  0.52677888  0.40993066  1.0\n", "composition": {"Al": 12.0, "Fe": 7.0}, "description": "", "elements": ["Al", "Fe"], "formula": "Al12Fe7", "identifiers": {"materials_project_id": "mp-1214901"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 4.6261922759526914, "energy_above_hull": 0.013503348070174503, "formation_energy_per_atom": -0.31331543842105253, "is_stable": false, "ordering": "Unknown", "theoretical": true, "total_magnetization": 12.9199223, "volume": 256.5341747930138}, "record_id": "mp-1214901", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 4.845124720930227, "alpha": 87.557470477971, "b": 6.340942373706576, "beta": 73.93996838908576, "c": 8.757632702138329, "gamma": 82.84489245487327, "matrix": [[4.6598756, 0.00609723, 1.32693473], [0.74142968, 6.29243368, 0.25121823], [0.02525058, 0.02349261, 8.75756479]], "pbc": [true, true, true], "volume": 256.5341747930138}, "properties": {}, "sites": [{"abc": [0.40488835, 0.45904068, 0.29711769], "label": "Al", "properties": {}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [2.234578121369403, 2.897931802731644, 3.2546072209451267]}, {"abc": [0.59511165, 0.54095932, 0.70288231], "label": "Al", "properties": {}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [3.1919777386305976, 3.4240917172683565, 7.0811105290548735]}, {"abc": [0.03797171, 0.1140241, 0.70963148], "label": "Al", "properties": {}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [0.2794029033508224, 0.7343917050244141, 6.29367457645942]}, {"abc": [0.96202829, 0.8859759, 0.29036852], "label": "Al", "properties": {}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [5.147152956649178, 5.587631814975586, 4.04204317354058]}, {"abc": [0.59701323, 0.18214201, 0.52673098], "label": "Al", "properties": {}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [2.930353138292013, 1.1621309307313075, 5.450835666767514]}, {"abc": [0.40298677, 0.81785799, 0.47326902], "label": "Al", "properties": {}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [2.496202721707987, 5.1598925892686935, 4.884882083232486]}, {"abc": [0.31297025, 0.66386461, 0.03258704], "label": "Al", "properties": {}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [1.951434198517008, 4.1799978371432465, 0.8674491005799444]}, {"abc": [0.68702975, 0.33613539, 0.96741296], "label": "Al", "properties": {}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [3.475121661482992, 2.142025682856753, 9.468268649420056]}, {"abc": [0.01153439, 0.29648235, 0.17189236], "label": "Al", "properties": {}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [0.2779100181956008, 1.8697040526697473, 1.5951456334796097]}, {"abc": [0.98846561, 0.70351765, 0.82810764], "label": "Al", "properties": {}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [5.1486458418044, 4.452319467330253, 8.74057211652039]}, {"abc": [0.48790934, 0.01951361, 0.16744846], "label": "Al", "properties": {}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [2.292292968831156, 0.1296967936133936, 2.118766760338212]}, {"abc": [0.51209066, 0.98048639, 0.83255154], "label": "Al", "properties": {}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [3.134262891168845, 6.192326726386607, 8.216950989661788]}, {"abc": [0.22082472, 0.34067002, 0.87599334], "label": "Fe", "properties": {}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [1.303717928430163, 2.1655692966210167, 8.050170940307488]}, {"abc": [0.77917528, 0.65932998, 0.12400666], "label": "Fe", "properties": {}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [4.122837931569838, 4.156454223378983, 2.2855468096925113]}, {"abc": [0.13033742, 0.1718748, 0.42350334], "label": "Fe", "properties": {}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [0.7454829461559533, 1.092254676290928, 3.9249852710855992]}, {"abc": [0.86966258, 0.8281252, 0.57649666], "label": "Fe", "properties": {}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [4.681072913844047, 5.2297688437090715, 6.410732478914401]}, {"abc": [-0.0, 0.0, 0.0], "label": "Fe", "properties": {}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [0.0, 0.0, 0.0]}, {"abc": [0.18200092, 0.47322112, 0.59006934], "label": "Fe", "properties": {}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [1.2138614229316107, 2.9926844839223508, 5.527955589447507]}, {"abc": [0.81799908, 0.52677888, 0.40993066], "label": "Fe", "properties": {}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [4.212694437068389, 3.3293390360776494, 4.8077621605524925]}], "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_Al13Fe4\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   7.98717534\n_cell_length_b   8.63074379\n_cell_length_c   12.30141247\n_cell_angle_alpha   105.68038140\n_cell_angle_beta   90.00000000\n_cell_angle_gamma   117.56253484\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   Al13Fe4\n_chemical_formula_sum   'Al39 Fe12'\n_cell_volume   715.96969643\n_cell_formula_units_Z   3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n  1  'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n  Al  Al0  1  0.06598421  0.13196743  0.17337218  1.0\n  Al  Al1  1  0.93401591  0.86803281  0.82662830  1.0\n  Al  Al2  1  0.32524327  0.65048655  0.28162410  1.0\n  Al  Al3  1  0.67475675  0.34951351  0.71837610  1.0\n  Al  Al4  1  0.23695407  0.47390814  0.53734146  1.0\n  Al  Al5  1  0.76304544  0.52609087  0.46265773  1.0\n  Al  Al6  1  0.07396990  0.14793980  0.57980956  1.0\n  Al  Al7  1  0.92602985  0.85205970  0.42018919  1.0\n  Al  Al8  1  0.24013244  0.48026489  0.95601795  1.0\n  Al  Al9  1  0.75986766  0.51973532  0.04398212  1.0\n  Al  Al10  1  0.47940001  0.95880002  0.82909008  1.0\n  Al  Al11  1  0.52059993  0.04119986  0.17091019  1.0\n  Al  Al12  1  0.50000013  0.00000025  0.49999981  1.0\n  Al  Al13  1  0.30576208  0.61152316  0.77171953  1.0\n  Al  Al14  1  0.69423912  0.38847923  0.22828137  1.0\n  Al  Al15  1  0.08526736  0.17053572  0.78652901  1.0\n  Al  Al16  1  0.91473202  0.82946305  0.21347191  1.0\n  Al  Al17  1  0.96796465  0.37060316  0.11111818  1.0\n  Al  Al18  1  0.40263851  0.37060316  0.11111818  1.0\n  Al  Al19  1  0.03203575  0.62939795  0.88888205  1.0\n  Al  Al20  1  0.59736219  0.62939795  0.88888205  1.0\n  Al  Al21  1  0.15491479  0.73639918  0.10944139  1.0\n  Al  Al22  1  0.58148439  0.73639918  0.10944139  1.0\n  Al  Al23  1  0.84508460  0.26360005  0.89055878  1.0\n  Al  Al24  1  0.41851545  0.26360005  0.89055878  1.0\n  Al  Al25  1  0.95753677  0.35568297  0.33514991  1.0\n  Al  Al26  1  0.39814521  0.35568297  0.33514991  1.0\n  Al  Al27  1  0.04246362  0.64431766  0.66485061  1.0\n  Al  Al28  1  0.60185505  0.64431766  0.66485061  1.0\n  Al  Al29  1  0.25859126  0.98561225  0.33112418  1.0\n  Al  Al30  1  0.72702099  0.98561225  0.33112418  1.0\n  Al  Al31  1  0.74140813  0.01438755  0.66887636  1.0\n  Al  Al32  1  0.27297942  0.01438755  0.66887636  1.0\n  Al  Al33  1  0.14380853  0.72477047  0.47771080  1.0\n  Al  Al34  1  0.58096194  0.72477047  0.47771080  1.0\n  Al  Al35  1  0.85619098  0.27522901  0.52228819  1.0\n  Al  Al36  1  0.41903802  0.27522901  0.52228819  1.0\n  Al  Al37  1  0.75104484  0.99999964  0.99999946  1.0\n  Al  Al38  1  0.24895480  0.99999964  0.99999946  1.0\n  Fe  Fe39  1  0.08457494  0.16914989  0.38199386  1.0\n  Fe  Fe40  1  0.91542478  0.83084956  0.61800564  1.0\n  Fe  Fe41  1  0.40206854  0.80413807  0.62372475  1.0\n  Fe  Fe42  1  0.59793159  0.19586219  0.37627537  1.0\n  Fe  Fe43  1  0.09082924  0.18165749  0.98786000  1.0\n  Fe  Fe44  1  0.90917059  0.81834219  0.01213991  1.0\n  Fe  Fe45  1  0.40331744  0.80663488  0.98552375  1.0\n  Fe  Fe46  1  0.59668252  0.19336503  0.01447605  1.0\n  Fe  Fe47  1  0.02496836  0.63877170  0.27691777  1.0\n  Fe  Fe48  1  0.61380334  0.63877170  0.27691777  1.0\n  Fe  Fe49  1  0.97502914  0.36122860  0.72308238  1.0\n  Fe  Fe50  1  0.38619947  0.36122860  0.72308238  1.0\n", "composition": {"Al": 39.0, "Fe": 12.0}, "description": "", "elements": ["Al", "Fe"], "formula": "Al13Fe4", "identifiers": {"materials_project_id": "mp-1202900"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 3.994785989271129, "energy_above_hull": 0.0, "formation_energy_per_atom": -0.32674975529411654, "is_stable": true, "ordering": "FiM", "theoretical": false, "total_magnetization": 3.2949892, "volume": 715.9696964337121}, "record_id": "mp-1202900", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 7.98717534, "alpha": 105.68038140437022, "b": 8.63074379033878, "beta": 90.0, "c": 12.301412469388968, "gamma": 117.56253483840044, "matrix": [[0.0, -7.98717534, 0.0], [-7.28884423, 3.99358718, 2.32674657], [0.00994426, 0.0, -12.30140845]], "pbc": [true, true, true], "volume": 715.9696964337121}, "properties": {}, "sites": [{"abc": [0.06598421, 0.13196743, 0.17337218], "label": "Al", "properties": {"magmom": -0.01}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [-0.9601659826687421, -4.018315834075636e-06, -1.8256672349427059]}, {"abc": [0.93401591, 0.86803281, 0.8266283], "label": "Al", "properties": {"magmom": -0.01}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [-6.318735731880627, -3.993584141684284, -8.148999991314174]}, {"abc": [0.32524327, 0.65048655, 0.2816241], "label": "Al", "properties": {"magmom": 0.003}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [-4.738494593387441, -2.788025326161403e-07, -1.9508557344200115]}, {"abc": [0.67475675, 0.34951351, 0.7183761], "label": "Al", "properties": {"magmom": 0.003}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [-2.5404058119543618, -3.9935878013257433, -8.023808466256883]}, {"abc": [0.23695407, 0.47390814, 0.53734146], "label": "Al", "properties": {"magmom": -0.003}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [-3.448899148602012, -2.3221498857139977e-07, -5.507392637339258]}, {"abc": [0.76304544, 0.52609087, 0.46265773], "label": "Al", "properties": {"magmom": -0.003}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [-3.82999361349705, -3.993587967720403, -4.4672615819990025]}, {"abc": [0.0739699, 0.1479398, 0.57980956], "label": "Al", "properties": {"magmom": -0.004}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [-1.0725443806022283, -7.24905020454969e-08, -6.788255798558295]}, {"abc": [0.92602985, 0.8520597, 0.42018919], "label": "Al", "properties": {"magmom": -0.004}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [-6.206351957405981, -3.993588087509254, -3.186391868054427]}, {"abc": [0.24013244, 0.48026489, 0.95601795], "label": "Al", "properties": {"magmom": -0.026}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [-3.4910690812886176, -1.9539391948875107e-07, -10.64291260298275]}, {"abc": [0.75986766, 0.51973532, 0.04398212], "label": "Al", "properties": {"magmom": -0.026}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [-3.787832418672572, -3.9935879246703063, 0.6682503505009384]}, {"abc": [0.47940001, 0.95880002, 0.82909008], "label": "Al", "properties": {"magmom": -0.01}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [-6.980299306181943, -4.69812009740167e-07, -7.968091058072244]}, {"abc": [0.52059993, 0.04119986, 0.17091019], "label": "Al", "properties": {"magmom": -0.01}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [-0.29859978647179836, -3.9935876901879324, -2.0065744225176254]}, {"abc": [0.50000013, 2.5e-07, 0.49999981], "label": "Al", "properties": {"magmom": -0.002}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [0.0049703058995331, -3.993587709935999, -6.150701306045752]}, {"abc": [0.30576208, 0.61152316, 0.77171953], "label": "Al", "properties": {"magmom": -0.007}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [-4.449622876623969, -4.293234018515335e-06, -8.070377732366468]}, {"abc": [0.69423912, 0.38847923, 0.22828137], "label": "Al", "properties": {"magmom": -0.007}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [-2.8292945047639066, -3.9935839067030297, -1.9042896579768356]}, {"abc": [0.08526736, 0.17053572, 0.78652901], "label": "Al", "properties": {"magmom": -0.008}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [-1.2351868497579128, 3.910025167197517e-06, -9.278621208211653]}, {"abc": [0.91473202, 0.82946305, 0.21347191], "label": "Al", "properties": {"magmom": -0.008}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [-6.0437041458149645, -3.9935920300886885, -0.6960548509824009]}, {"abc": [0.96796465, 0.37060316, 0.11111818], "label": "Al", "properties": {"magmom": -0.015}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [-2.70016371631312, -6.251267353828243, -0.5046104870394598]}, {"abc": [0.40263851, 0.37060316, 0.11111818], "label": "Al", "properties": {"magmom": -0.015}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [-2.70016371631312, -1.7359083493628547, -0.5046104870394598]}, {"abc": [0.03203575, 0.62939795, 0.88888205], "label": "Al", "properties": {"magmom": -0.015}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [-4.578744342016795, 2.257680431839876, -9.470051639595791]}, {"abc": [0.59736219, 0.62939795, 0.88888205], "label": "Al", "properties": {"magmom": -0.015}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [-4.578744342016795, -2.2576809687781134, -9.470051639595791]}, {"abc": [0.15491479, 0.73639918, 0.10944139], "label": "Al", "properties": {"magmom": -0.015}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [-5.36641060048281, 1.7035427341212341, 0.3671310264900671]}, {"abc": [0.58148439, 0.73639918, 0.10944139], "label": "Al", "properties": {"magmom": -0.015}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [-5.36641060048281, -1.7035434557924294, 0.3671310264900671]}, {"abc": [0.8450846, 0.26360005, 0.89055878], "label": "Al", "properties": {"magmom": -0.015}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [-1.9124837554166083, -5.697129097006405, -10.341796789324363]}, {"abc": [0.41851545, 0.26360005, 0.89055878], "label": "Al", "properties": {"magmom": -0.015}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [-1.9124837554166083, -2.2900465013216444, -10.341796789324363]}, {"abc": [0.95753677, 0.35568297, 0.33514991], "label": "Al", "properties": {"magmom": -0.007}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [-2.5891849457497464, -6.227563127350927, -3.295231804435826]}, {"abc": [0.39814521, 0.35568297, 0.33514991], "label": "Al", "properties": {"magmom": -0.007}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [-2.5891849457497464, -1.7596046539147971, -3.295231804435826]}, {"abc": [0.04246362, 0.64431766, 0.66485061], "label": "Al", "properties": {"magmom": -0.007}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [-4.689719611051102, 2.233974368312468, -6.679435006446229]}, {"abc": [0.60185505, 0.64431766, 0.66485061], "label": "Al", "properties": {"magmom": -0.007}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [-4.689719611051102, -2.233983066790868, -6.679435006446229]}, {"abc": [0.25859126, 0.98561225, 0.33112418], "label": "Al", "properties": {"magmom": -0.005}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [-7.18068137649161, 1.8707147110394264, -1.780023863813839]}, {"abc": [0.72702099, 0.98561225, 0.33112418], "label": "Al", "properties": {"magmom": -0.005}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [-7.18068137649161, -1.8707156769394317, -1.780023863813839]}, {"abc": [0.74140813, 0.01438755, 0.66887636], "label": "Al", "properties": {"magmom": -0.005}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [-0.0982171303696429, -5.864298797579906, -8.194645124296038]}, {"abc": [0.27297942, 0.01438755, 0.66887636], "label": "Al", "properties": {"magmom": -0.005}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [-0.0982171303696429, -2.122876556519894, -8.194645124296038]}, {"abc": [0.14380853, 0.72477047, 0.4777108], "label": "Al", "properties": {"magmom": -0.008}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [-5.27798857793388, 1.7458101129369246, -4.190158466666472]}, {"abc": [0.58096194, 0.72477047, 0.4777108], "label": "Al", "properties": {"magmom": -0.008}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [-5.27798857793388, -1.7458108232119853, -4.190158466666472]}, {"abc": [0.85619098, 0.27522901, 0.52228819], "label": "Al", "properties": {"magmom": -0.008}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [-2.0009076119108227, -5.739396435886342, -5.78449219881921]}, {"abc": [0.41903802, 0.27522901, 0.52228819], "label": "Al", "properties": {"magmom": -0.008}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [-2.0009076119108227, -2.247779093966335, -5.78449219881921]}, {"abc": [0.75104484, 0.99999964, 0.99999946], "label": "Al", "properties": {"magmom": -0.028}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [-7.278897351385977, -2.0051410829736316, -9.974656074868202]}, {"abc": [0.2489548, 0.99999964, 0.99999946], "label": "Al", "properties": {"magmom": -0.028}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [-7.278897351385977, 2.005140102973983, -9.974656074868202]}, {"abc": [0.08457494, 0.16914989, 0.38199386], "label": "Fe", "properties": {"magmom": 0.353}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [-1.2291085534693909, -4.2947569500739746e-08, -4.30549357087874]}, {"abc": [0.91542478, 0.83084956, 0.61800564], "label": "Fe", "properties": {"magmom": 0.353}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [-6.049787412638412, -3.9935880771162853, -5.669163438127649]}, {"abc": [0.40206854, 0.80413807, 0.62372475], "label": "Fe", "properties": {"magmom": 0.102}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [-5.855034650560401, 3.5596241394486583e-06, -5.801667413945218]}, {"abc": [0.59793159, 0.19586219, 0.37627537], "label": "Fe", "properties": {"magmom": 0.102}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [-1.4238672133457875, -3.9935917196242663, -4.172995337269688]}, {"abc": [0.09082924, 0.18165749, 0.98786], "label": "Fe", "properties": {"magmom": 0.915}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [-1.3142496111391828, -4.042663963477189e-06, -11.72939840964469]}, {"abc": [0.90917059, 0.81834219, 0.01213991], "label": "Fe", "properties": {"magmom": 0.915}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [-5.964648027325646, -3.9935840374641267, 1.7547368922125486]}, {"abc": [0.40331744, 0.80663488, 0.98552375], "label": "Fe", "properties": {"magmom": 0.984}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [-5.869635686398567, -3.952510914118079e-07, -10.246495245643327]}, {"abc": [0.59668252, 0.19336503, 0.01447605], "label": "Fe", "properties": {"magmom": 0.984}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [-1.4092636295943037, -3.9935878046847413, 0.2718356165178246]}, {"abc": [0.02496836, 0.6387717, 0.27691777], "label": "Fe", "properties": {"magmom": -0.091}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [-4.653153677528791, 2.351563802794564, -1.9202187338450873]}, {"abc": [0.61380334, 0.6387717, 0.27691777], "label": "Fe", "properties": {"magmom": -0.091}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [-4.653153677528791, -2.3515644287908297, -1.9202187338450873]}, {"abc": [0.97502914, 0.3612286, 0.72308238], "label": "Fe", "properties": {"magmom": -0.091}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [-2.6257484776328393, -6.34513079678006, -8.05444429334221]}, {"abc": [0.38619947, 0.3612286, 0.72308238], "label": "Fe", "properties": {"magmom": -0.091}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [-2.6257484776328393, -1.6420449770957215, -8.05444429334221]}], "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_Al3Fe\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   5.37497534\n_cell_length_b   5.37497534\n_cell_length_c   4.37384900\n_cell_angle_alpha   90.00000000\n_cell_angle_beta   90.00000000\n_cell_angle_gamma   119.99999189\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   Al3Fe\n_chemical_formula_sum   'Al6 Fe2'\n_cell_volume   109.43277323\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  0.17130300  0.34260700  0.25000000  1.0\n  Al  Al1  1  0.65739300  0.82869700  0.25000000  1.0\n  Al  Al2  1  0.17130300  0.82869700  0.25000000  1.0\n  Al  Al3  1  0.82869700  0.65739300  0.75000000  1.0\n  Al  Al4  1  0.34260700  0.17130300  0.75000000  1.0\n  Al  Al5  1  0.82869700  0.17130300  0.75000000  1.0\n  Fe  Fe6  1  0.33333300  0.66666700  0.75000000  1.0\n  Fe  Fe7  1  0.66666700  0.33333300  0.25000000  1.0\n", "composition": {"Al": 6.0, "Fe": 2.0}, "description": "", "elements": ["Al", "Fe"], "formula": "Al3Fe", "identifiers": {"materials_project_id": "mp-984873"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 4.151306679996231, "energy_above_hull": 0.17269562333333344, "formation_energy_per_atom": -0.15406175750000006, "is_stable": false, "ordering": "FM", "theoretical": true, "total_magnetization": 0.5927958, "volume": 109.43277322920537}, "record_id": "mp-984873", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 5.374975341187064, "alpha": 90.0, "b": 5.374975341187064, "beta": 90.0, "c": 4.373849, "gamma": 119.99999189080673, "matrix": [[2.687488, -4.654865, 0.0], [2.687488, 4.654865, 0.0], [0.0, 0.0, 4.373849]], "pbc": [true, true, true], "volume": 109.43277322920537}, "properties": {}, "sites": [{"abc": [0.171303, 0.342607, 0.25], "label": "Al", "properties": {"magmom": -0.003}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [1.38112695808, 0.79739699396, 1.09346225]}, {"abc": [0.657393, 0.828697, 0.25], "label": "Al", "properties": {"magmom": -0.002}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [3.9938490419200003, 0.7973969939600001, 1.09346225]}, {"abc": [0.171303, 0.828697, 0.25], "label": "Al", "properties": {"magmom": -0.004}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [2.6874880000000005, 3.06008032181, 1.09346225]}, {"abc": [0.828697, 0.657393, 0.75], "label": "Al", "properties": {"magmom": -0.003}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [3.9938490419200003, -0.7973969939600001, 3.28038675]}, {"abc": [0.342607, 0.171303, 0.75], "label": "Al", "properties": {"magmom": -0.002}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [1.38112695808, -0.79739699396, 3.28038675]}, {"abc": [0.828697, 0.171303, 0.75], "label": "Al", "properties": {"magmom": -0.004}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [2.6874880000000005, -3.06008032181, 3.28038675]}, {"abc": [0.333333, 0.666667, 0.75], "label": "Fe", "properties": {"magmom": 0.352}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [2.687488, 1.55162476991, 3.28038675]}, {"abc": [0.666667, 0.333333, 0.25], "label": "Fe", "properties": {"magmom": 0.346}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [2.687488, -1.55162476991, 1.09346225]}], "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_Al6Fe\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   4.87554413\n_cell_length_b   4.87554422\n_cell_length_c   8.68812478\n_cell_angle_alpha   90.00000000\n_cell_angle_beta   90.00000000\n_cell_angle_gamma   98.05724294\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   Al6Fe\n_chemical_formula_sum   'Al12 Fe2'\n_cell_volume   204.48611132\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  0.67671808  0.32322525  0.50000247  1.0\n  Al  Al1  1  0.14726867  0.14726867  0.09882696  1.0\n  Al  Al2  1  0.67677475  0.32328292  0.00000247  1.0\n  Al  Al3  1  0.85278106  0.85278106  0.90115774  1.0\n  Al  Al4  1  0.02648198  0.39070061  0.75000185  1.0\n  Al  Al5  1  0.32328292  0.67677475  0.00000247  1.0\n  Al  Al6  1  0.14721894  0.14721894  0.40115774  1.0\n  Al  Al7  1  0.97351802  0.60929939  0.25000185  1.0\n  Al  Al8  1  0.60929939  0.97351802  0.25000185  1.0\n  Al  Al9  1  0.39070061  0.02648198  0.75000185  1.0\n  Al  Al10  1  0.85273133  0.85273133  0.59882696  1.0\n  Al  Al11  1  0.32322525  0.67671808  0.50000247  1.0\n  Fe  Fe12  1  0.46168955  0.46168955  0.25000766  1.0\n  Fe  Fe13  1  0.53831045  0.53831045  0.75000766  1.0\n", "composition": {"Al": 12.0, "Fe": 2.0}, "description": "", "elements": ["Al", "Fe"], "formula": "Al6Fe", "identifiers": {"materials_project_id": "mp-570001"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 3.536242103424046, "energy_above_hull": 0.0025397078571423037, "formation_energy_per_atom": -0.19584407214285754, "is_stable": false, "ordering": "Unknown", "theoretical": false, "total_magnetization": 3.1e-06, "volume": 204.4861113230854}, "record_id": "mp-570001", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 4.8755441312184775, "alpha": 90.0, "b": 4.8755442233927315, "beta": 90.0, "c": 8.68812478, "gamma": 98.0572429403998, "matrix": [[4.875544, -0.00113116, 0.0], [-0.6822479, 4.82757385, -0.0], [0.0, 0.0, 8.68812478]], "pbc": [true, true, true], "volume": 204.4861113230854}, "properties": {}, "sites": [{"abc": [0.67671808, 0.32322525, 0.50000247], "label": "Al", "properties": {}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [3.0788490265960444, 1.55962828813634, 4.344083849668206]}, {"abc": [0.14726867, 0.14726867, 0.09882696], "label": "Al", "properties": {}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [0.6175411395631869, 0.7107837957875224, 0.8586209601080689]}, {"abc": [0.67677475, 0.32328292, 2.47e-06], "label": "Al", "properties": {}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [3.0790859784381315, 1.559906630217432, 2.1459668206600002e-05]}, {"abc": [0.85278106, 0.85278106, 0.90115774], "label": "Al", "properties": {}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [3.575963493051866, 4.1158989132074515, 7.829370891582799]}, {"abc": [0.02648198, 0.39070061, 0.75000185], "label": "Al", "properties": {}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [-0.13744061200409904, 1.8861060926585518, 6.516109658030843]}, {"abc": [0.32328292, 0.67677475, 2.47e-06], "label": "Al", "properties": {}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [1.1144519489479547, 3.2668144007325, 2.1459668206600002e-05]}, {"abc": [0.14721894, 0.14721894, 0.40115774], "label": "Al", "properties": {}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [0.617332606948134, 0.7105437767925487, 3.4853085015827974]}, {"abc": [0.97351802, 0.60929939, 0.25000185], "label": "Al", "properties": {}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [4.330736712004098, 2.9403365973414486, 2.1720472680308434]}, {"abc": [0.60929939, 0.97351802, 0.25000185], "label": "Al", "properties": {}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [2.306485360361002, 4.699040920757785, 2.1720472680308434]}, {"abc": [0.39070061, 0.02648198, 0.75000185], "label": "Al", "properties": {}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [1.886810739638998, 0.12740176924221538, 6.516109658030843]}, {"abc": [0.85273133, 0.85273133, 0.59882696], "label": "Al", "properties": {}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [3.575754960436812, 4.115658894212478, 5.202683350108069]}, {"abc": [0.32322525, 0.67671808, 0.50000247], "label": "Al", "properties": {}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [1.114209439313968, 3.266540887356418, 4.344083849668206]}, {"abc": [0.46168955, 0.46168955, 0.25000766], "label": "Fe", "properties": {}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [1.9360009894257548, 2.2283181536468897, 2.1720977460358153]}, {"abc": [0.53831045, 0.53831045, 0.75000766], "label": "Fe", "properties": {}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [2.257295110574245, 2.5981245363531107, 6.516160136035815]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Orthorhombic", "hall": "-C 2c 2", "number": 63, "point_group": "mmm", "symbol": "Cmcm", "symprec": 0.1, "version": "2.7.0"}}}
{"cif": "# generated using pymatgen\ndata_Al8Fe5\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   7.59018354\n_cell_length_b   7.59019324\n_cell_length_c   7.59019675\n_cell_angle_alpha   109.47094334\n_cell_angle_beta   109.47089388\n_cell_angle_gamma   109.47088448\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   Al8Fe5\n_chemical_formula_sum   'Al16 Fe10'\n_cell_volume   336.62106734\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  0.21185094  -0.00000070  -0.00000170  1.0\n  Al  Al1  1  0.00000071  0.21185337  -0.00000070  1.0\n  Al  Al2  1  -0.00000029  0.00000030  0.21185437  1.0\n  Al  Al3  1  0.78815172  0.78815083  0.78814983  1.0\n  Al  Al4  1  0.34947883  0.72754604  -0.00000102  1.0\n  Al  Al5  1  0.62193089  0.27245332  0.27245332  1.0\n  Al  Al6  1  0.34947683  -0.00000102  0.72754604  1.0\n  Al  Al7  1  0.72754382  0.34947845  -0.00000023  1.0\n  Al  Al8  1  0.00000068  0.34947744  0.72754678  1.0\n  Al  Al9  1  0.27245474  0.62193133  0.27245445  1.0\n  Al  Al10  1  0.27245374  0.27245345  0.62193233  1.0\n  Al  Al11  1  -0.00000032  0.72754778  0.34947944  1.0\n  Al  Al12  1  0.72754582  -0.00000023  0.34947845  1.0\n  Al  Al13  1  0.65052377  0.65052212  0.37806943  1.0\n  Al  Al14  1  0.37806894  0.65052170  0.65052270  1.0\n  Al  Al15  1  0.65052177  0.37806943  0.65052112  1.0\n  Fe  Fe16  1  0.66464168  0.00000087  0.00000187  1.0\n  Fe  Fe17  1  -0.00000066  0.66464265  0.00000076  1.0\n  Fe  Fe18  1  0.00000034  -0.00000024  0.66464165  1.0\n  Fe  Fe19  1  0.33535753  0.33535886  0.33535886  1.0\n  Fe  Fe20  1  -0.00000135  0.64103868  0.64103568  1.0\n  Fe  Fe21  1  0.35895916  0.00000338  0.35895972  1.0\n  Fe  Fe22  1  0.35895916  0.35895872  0.00000138  1.0\n  Fe  Fe23  1  0.00000170  0.35895503  0.35895603  1.0\n  Fe  Fe24  1  0.64104093  -0.00000177  0.64104022  1.0\n  Fe  Fe25  1  0.64103893  0.64104122  -0.00000077  1.0\n", "composition": {"Al": 16.0, "Fe": 10.0}, "description": "", "elements": ["Al", "Fe"], "formula": "Al8Fe5", "identifiers": {"materials_project_id": "mp-1193259"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 4.884395500875803, "energy_above_hull": 0.046395610769231155, "formation_energy_per_atom": -0.28043157307692357, "is_stable": false, "ordering": "Unknown", "theoretical": false, "total_magnetization": 16.4263662, "volume": 336.6210673360764}, "record_id": "mp-1193259", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 7.59018354007419, "alpha": 109.47094333869327, "b": 7.590193239569404, "beta": 109.47089387711044, "c": 7.59019674986568, "gamma": 109.47088447785252, "matrix": [[-4.38216195, 4.38221028, 4.3822113], [4.3822146, -4.38216605, 4.38221968], [4.38221764, 4.38222171, -4.38216706]], "pbc": [true, true, true], "volume": 336.6210673360764}, "properties": {}, "sites": [{"abc": [0.21185094, -7e-07, -1.7e-06], "label": "Al", "properties": {}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [-0.928375645659941, 0.9283709848349911, 0.9283799653138479]}, {"abc": [7.1e-07, 0.21185337, -7e-07], "label": "Al", "properties": {}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [0.9283807521858696, -0.9283766017779869, 0.9283941861752867]}, {"abc": [-2.9e-07, 3e-07, 0.21185437], "label": "Al", "properties": {}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [0.9283945428164323, 0.9283902340815763, -0.928381197906425]}, {"abc": [0.78815172, 0.78815083, 0.78814983], "label": "Al", "properties": {}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [3.453881684006065, 3.453886055837169, 3.4538932281621713]}, {"abc": [0.34947883, 0.72754604, -1.02e-06], "label": "Al", "properties": {}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [1.6567855776416727, -1.656742304697714, 4.7197611223412475]}, {"abc": [0.62193089, 0.27245332, 0.27245332], "label": "Al", "properties": {}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [-0.3375032199845991, 2.72544710435934, 2.7254469104707555]}, {"abc": [0.34947683, -1.02e-06, 0.72754604], "label": "Al", "properties": {}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [1.6567965537086353, 4.719753478369712, -1.6567514474713367]}, {"abc": [0.72754382, 0.34947845, -2.3e-07], "label": "Al", "properties": {}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [-1.6567262868963362, 1.656776400446853, 4.719743098473486]}, {"abc": [6.8e-07, 0.34947744, 0.72754678], "label": "Al", "properties": {}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [4.719750493309697, 1.6568061014506716, -1.6567416387373632]}, {"abc": [0.27245474, 0.62193133, 0.27245445], "label": "Al", "properties": {}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [2.725450456684773, -0.33749659151850997, 2.7254530381607194]}, {"abc": [0.27245374, 0.27245345, 0.62193233], "label": "Al", "properties": {}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [2.7254559012594783, 2.7254586801339586, -0.3375106414458915]}, {"abc": [-3.2e-07, 0.72754778, 0.34947944], "label": "Al", "properties": {}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [4.719766872790734, -1.6567401944095161, 1.6567955072334486]}, {"abc": [0.72754582, -2.3e-07, 0.34947845], "label": "Al", "properties": {}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [-1.6567339888050494, 4.71975183024037, 1.6567855539913825]}, {"abc": [0.65052377, 0.65052212, 0.37806943], "label": "Al", "properties": {}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [1.6568095447131457, 1.6568200672736542, 4.044700049812947]}, {"abc": [0.37806894, 0.6505217, 0.6505227], "label": "Al", "properties": {}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [4.0446984191724145, 1.6568181856762345, 1.6568078293318163]}, {"abc": [0.65052177, 0.37806943, 0.65052112], "label": "Al", "properties": {}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [1.656814755075583, 4.044687942046458, 1.6568149240440775]}, {"abc": [0.66464168, 8.7e-07, 1.87e-06], "label": "Fe", "properties": {}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [-2.9125554732063876, 2.912603984882604, 2.912595898425703]}, {"abc": [-6.6e-07, 0.66464265, 7.6e-07], "label": "Fe", "properties": {}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [2.9126129473249835, -2.912574017982318, 2.9126038782909283]}, {"abc": [3.4e-07, -2.4e-07, 0.66464165], "label": "Fe", "properties": {}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [2.912601821242139, 2.912609609671568, -2.91257030711493]}, {"abc": [0.33535753, 0.33535886, 0.33535886], "label": "Fe", "properties": {}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [1.4696389969416626, 1.4696258815155556, 1.4696252040893023]}, {"abc": [-1.35e-06, 0.64103868, 0.64103568], "label": "Fe", "properties": {}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [5.6183328433447555, 1.661756392046243e-05, 4.096197126735035e-05]}, {"abc": [0.35895916, 3.38e-06, 0.35895972], "label": "Fe", "properties": {}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [3.725636284679368e-05, 3.1460607873304367, 2.8238242203437736e-05]}, {"abc": [0.35895916, 0.35895872, 1.38e-06], "label": "Fe", "properties": {}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [2.301848569312112e-05, 2.3852382668352553e-05, 3.146064806891575]}, {"abc": [1.7e-06, 0.35895503, 0.35895603], "label": "Fe", "properties": {}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [3.146033970184492, 3.1811416155491656e-05, 2.195580582897705e-05]}, {"abc": [0.64104093, -1.77e-06, 0.64104022], "label": "Fe", "properties": {}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [2.4831675025538402e-05, 5.618364278847844, 2.3714460522406e-05]}, {"abc": [0.64103893, 0.64104122, -7.7e-07], "label": "Fe", "properties": {}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [4.041166351542024e-05, 1.4943680902410075e-05, 5.618354867029754]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Cubic", "hall": "I -4 2 3", "number": 217, "point_group": "-43m", "symbol": "I-43m", "symprec": 0.1, "version": "2.7.0"}}}
{"cif": "# generated using pymatgen\ndata_Al9Fe2\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   6.11011854\n_cell_length_b   6.30829900\n_cell_length_c   8.68034517\n_cell_angle_alpha   90.00000000\n_cell_angle_beta   95.19136994\n_cell_angle_gamma   90.00000000\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   Al9Fe2\n_chemical_formula_sum   'Al18 Fe4'\n_cell_volume   333.20674053\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  0.50000000  0.50000000  1.0\n  Al  Al1  1  0.00000000  0.00000000  0.00000000  1.0\n  Al  Al2  1  0.58375700  0.45321400  0.23165900  1.0\n  Al  Al3  1  0.41624300  0.95321400  0.26834100  1.0\n  Al  Al4  1  0.41624300  0.54678600  0.76834100  1.0\n  Al  Al5  1  0.58375700  0.04678600  0.73165900  1.0\n  Al  Al6  1  0.92091200  0.80101800  0.27293100  1.0\n  Al  Al7  1  0.07908800  0.30101800  0.22706900  1.0\n  Al  Al8  1  0.07908800  0.19898200  0.72706900  1.0\n  Al  Al9  1  0.92091200  0.69898200  0.77293100  1.0\n  Al  Al10  1  0.60953500  0.68688300  0.50393500  1.0\n  Al  Al11  1  0.39046500  0.18688300  0.99606500  1.0\n  Al  Al12  1  0.39046500  0.31311700  0.49606500  1.0\n  Al  Al13  1  0.60953500  0.81311700  0.00393500  1.0\n  Al  Al14  1  0.78032300  0.11783400  0.45389000  1.0\n  Al  Al15  1  0.21967700  0.61783400  0.04611000  1.0\n  Al  Al16  1  0.21967700  0.88216600  0.54611000  1.0\n  Al  Al17  1  0.78032300  0.38216600  0.95389000  1.0\n  Fe  Fe18  1  0.73640300  0.11792800  0.16543300  1.0\n  Fe  Fe19  1  0.26359700  0.61792800  0.33456700  1.0\n  Fe  Fe20  1  0.26359700  0.88207200  0.83456700  1.0\n  Fe  Fe21  1  0.73640300  0.38207200  0.66543300  1.0\n", "composition": {"Al": 18.0, "Fe": 4.0}, "description": "", "elements": ["Al", "Fe"], "formula": "Al9Fe2", "identifiers": {"materials_project_id": "mp-1191778"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 3.5335461613821906, "energy_above_hull": 0.017882146818181788, "formation_energy_per_atom": -0.23460630045454486, "is_stable": false, "ordering": "FM", "theoretical": false, "total_magnetization": 0.7568743, "volume": 333.2067405290409}, "record_id": "mp-1191778", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 6.110118543499218, "alpha": 90.0, "b": 6.308299, "beta": 95.19136994281426, "c": 8.680345174870238, "gamma": 90.0, "matrix": [[0.103493, 0.0, -6.109242], [0.0, -6.308299, 0.0], [-8.656802, 0.0, 0.638883]], "pbc": [true, true, true], "volume": 333.2067405290409}, "properties": {}, "sites": [{"abc": [0.0, 0.5, 0.5], "label": "Al", "properties": {"magmom": -0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [-4.328401, -3.1541495, 0.3194415]}, {"abc": [0.0, 0.0, 0.0], "label": "Al", "properties": {"magmom": -0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [0.0, 0.0, 0.0]}, {"abc": [0.583757, 0.453214, 0.231659], "label": "Al", "properties": {"magmom": 0.003}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [-1.945011331317, -2.859009422986, -3.4183097852969997]}, {"abc": [0.416243, 0.953214, 0.268341], "label": "Al", "properties": {"magmom": 0.003}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [-2.2798966686830004, -6.013158922986, -2.371490714703]}, {"abc": [0.416243, 0.546786, 0.768341], "label": "Al", "properties": {"magmom": 0.003}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [-6.608297668683001, -3.449289577014, -2.052049214703]}, {"abc": [0.583757, 0.046786, 0.731659], "label": "Al", "properties": {"magmom": 0.003}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [-6.273412331317, -0.295140077014, -3.0988682852969998]}, {"abc": [0.920912, 0.801018, 0.272931], "label": "Al", "properties": {"magmom": 0.004}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [-2.267401681046, -5.053061048382, -5.451703292631]}, {"abc": [0.079088, 0.301018, 0.227069], "label": "Al", "properties": {"magmom": 0.004}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [-1.957506318954, -1.898911548382, -0.33809720736900006]}, {"abc": [0.079088, 0.198982, 0.727069], "label": "Al", "properties": {"magmom": 0.004}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [-6.285907318954001, -1.255237951618, -0.018655707369000074]}, {"abc": [0.920912, 0.698982, 0.772931], "label": "Al", "properties": {"magmom": 0.004}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [-6.595802681046001, -4.409387451618, -5.132261792631]}, {"abc": [0.609535, 0.686883, 0.503935], "label": "Al", "properties": {"magmom": 0.001}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [-4.299382910115001, -4.333063342017, -3.401841317865]}, {"abc": [0.390465, 0.186883, 0.996065], "label": "Al", "properties": {"magmom": 0.001}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [-8.582327089885, -1.178913842017, -1.749076182135]}, {"abc": [0.390465, 0.313117, 0.496065], "label": "Al", "properties": {"magmom": 0.001}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [-4.253926089885001, -1.975235657983, -2.068517682135]}, {"abc": [0.609535, 0.813117, 0.003935], "label": "Al", "properties": {"magmom": 0.001}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [0.029018089885, -5.129385157983, -3.721282817865]}, {"abc": [0.780323, 0.117834, 0.45389], "label": "Al", "properties": {"magmom": 0.001}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [-3.8484778915410005, -0.743332104366, -4.477199440296]}, {"abc": [0.219677, 0.617834, 0.04611], "label": "Al", "properties": {"magmom": 0.001}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [-0.37643010845900005, -3.897481604366, -1.3126010597039999]}, {"abc": [0.219677, 0.882166, 0.54611], "label": "Al", "properties": {"magmom": 0.001}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [-4.704831108459, -5.564966895634, -0.9931595597039999]}, {"abc": [0.780323, 0.382166, 0.95389], "label": "Al", "properties": {"magmom": 0.001}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [-8.176878891541001, -2.410817395634, -4.157757940295999]}, {"abc": [0.736403, 0.117928, 0.165433], "label": "Fe", "properties": {"magmom": 0.135}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [-1.3559081695870001, -0.743925084472, -4.393171805187]}, {"abc": [0.263597, 0.617928, 0.334567], "label": "Fe", "properties": {"magmom": 0.135}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [-2.868999830413, -3.898074584472, -1.3966286948130002]}, {"abc": [0.263597, 0.882072, 0.834567], "label": "Fe", "properties": {"magmom": 0.135}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [-7.197400830413001, -5.564373915528, -1.0771871948130003]}, {"abc": [0.736403, 0.382072, 0.665433], "label": "Fe", "properties": {"magmom": 0.135}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [-5.684309169587001, -2.410224415528, -4.073730305187]}], "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_AlFe\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   2.84550600\n_cell_length_b   2.84550600\n_cell_length_c   2.84550600\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   AlFe\n_chemical_formula_sum   'Al1 Fe1'\n_cell_volume   23.03979004\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", "composition": {"Al": 1.0, "Fe": 1.0}, "description": "", "elements": ["Al", "Fe"], "formula": "AlFe", "identifiers": {"materials_project_id": "mp-2658"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 5.969529368447323, "energy_above_hull": 0.0, "formation_energy_per_atom": -0.3268870149999996, "is_stable": true, "ordering": "Unknown", "theoretical": false, "total_magnetization": 0.7174963, "volume": 23.03979004034681}, "record_id": "mp-2658", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 2.845506, "alpha": 90.0, "b": 2.845506, "beta": 90.0, "c": 2.845506, "gamma": 90.0, "matrix": [[2.845506, 0.0, 0.0], [0.0, 2.845506, 0.0], [0.0, 0.0, 2.845506]], "pbc": [true, true, true], "volume": 23.03979004034681}, "properties": {}, "sites": [{"abc": [0.0, 0.0, 0.0], "label": "Al", "properties": {}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [0.0, 0.0, 0.0]}, {"abc": [0.5, 0.5, 0.5], "label": "Fe", "properties": {}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [1.422753, 1.422753, 1.422753]}], "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_AlFe\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   2.65017176\n_cell_length_b   2.65017176\n_cell_length_c   4.90041400\n_cell_angle_alpha   90.00000000\n_cell_angle_beta   90.00000000\n_cell_angle_gamma   119.99999402\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   AlFe\n_chemical_formula_sum   'Al1 Fe1'\n_cell_volume   29.80653372\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  0.50000000  1.0\n  Fe  Fe1  1  0.00000000  0.00000000  0.00000000  1.0\n", "composition": {"Al": 1.0, "Fe": 1.0}, "description": "", "elements": ["Al", "Fe"], "formula": "AlFe", "identifiers": {"materials_project_id": "mp-985578"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 4.614313914711509, "energy_above_hull": 0.7879080949999997, "formation_energy_per_atom": 0.4610210800000001, "is_stable": false, "ordering": "FM", "theoretical": true, "total_magnetization": 2.4493479, "volume": 29.806533718959017}, "record_id": "mp-985578", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 2.6501717606321296, "alpha": 90.0, "b": 2.6501717606321296, "beta": 90.0, "c": 4.900414, "gamma": 119.99999402436804, "matrix": [[1.325086, -2.295116, 0.0], [1.325086, 2.295116, 0.0], [0.0, 0.0, 4.900414]], "pbc": [true, true, true], "volume": 29.806533718959017}, "properties": {}, "sites": [{"abc": [0.0, 0.0, 0.5], "label": "Al", "properties": {"magmom": 0.002}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [0.0, 0.0, 2.450207]}, {"abc": [0.0, 0.0, 0.0], "label": "Fe", "properties": {"magmom": 2.472}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [0.0, 0.0, 0.0]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Hexagonal", "hall": "-P 6 2", "number": 191, "point_group": "6/mmm", "symbol": "P6/mmm", "symprec": 0.1, "version": "2.7.0"}}}
{"cif": "# generated using pymatgen\ndata_AlFe2\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   4.73947512\n_cell_length_b   4.73947512\n_cell_length_c   4.73947512\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   AlFe2\n_chemical_formula_sum   'Al2 Fe4'\n_cell_volume   75.27933029\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  0.75000000  0.75000000  0.75000000  1.0\n  Al  Al1  1  0.50000000  0.50000000  0.50000000  1.0\n  Fe  Fe2  1  0.12500000  0.62500000  0.12500000  1.0\n  Fe  Fe3  1  0.12500000  0.12500000  0.62500000  1.0\n  Fe  Fe4  1  0.62500000  0.12500000  0.12500000  1.0\n  Fe  Fe5  1  0.12500000  0.12500000  0.12500000  1.0\n", "composition": {"Al": 2.0, "Fe": 4.0}, "description": "", "elements": ["Al", "Fe"], "formula": "AlFe2", "identifiers": {"materials_project_id": "mp-31184"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 6.117735285761533, "energy_above_hull": 0.1367129466666661, "formation_energy_per_atom": -0.10484484166666637, "is_stable": false, "ordering": "FM", "theoretical": true, "total_magnetization": 6.9559663, "volume": 75.27933028697036}, "record_id": "mp-31184", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 4.73947512478439, "alpha": 60.00000000000001, "b": 4.73947512478439, "beta": 60.00000000000001, "c": 4.73947512478439, "gamma": 60.00000000000001, "matrix": [[0.0, 3.351315, 3.351315], [3.351315, 0.0, 3.351315], [3.351315, 3.351315, 0.0]], "pbc": [true, true, true], "volume": 75.27933028697036}, "properties": {}, "sites": [{"abc": [0.75, 0.75, 0.75], "label": "Al", "properties": {"magmom": -0.053}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [5.0269725, 5.0269725, 5.0269725]}, {"abc": [0.5, 0.5, 0.5], "label": "Al", "properties": {"magmom": -0.053}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [3.351315, 3.351315, 3.351315]}, {"abc": [0.125, 0.625, 0.125], "label": "Fe", "properties": {"magmom": 1.821}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [2.51348625, 0.83782875, 2.51348625]}, {"abc": [0.125, 0.125, 0.625], "label": "Fe", "properties": {"magmom": 1.821}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [2.51348625, 2.51348625, 0.83782875]}, {"abc": [0.625, 0.125, 0.125], "label": "Fe", "properties": {"magmom": 1.821}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [0.83782875, 2.51348625, 2.51348625]}, {"abc": [0.125, 0.125, 0.125], "label": "Fe", "properties": {"magmom": 1.821}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [0.83782875, 0.83782875, 0.83782875]}], "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_AlFe2\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   4.13492244\n_cell_length_b   4.13492244\n_cell_length_c   2.55220200\n_cell_angle_alpha   90.00000000\n_cell_angle_beta   90.00000000\n_cell_angle_gamma   120.00000700\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   AlFe2\n_chemical_formula_sum   'Al1 Fe2'\n_cell_volume   37.79030358\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  0.66666700  0.33333300  0.50000000  1.0\n  Fe  Fe2  1  0.33333300  0.66666700  0.50000000  1.0\n", "composition": {"Al": 1.0, "Fe": 2.0}, "description": "", "elements": ["Al", "Fe"], "formula": "AlFe2", "identifiers": {"materials_project_id": "mp-985579"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 6.093348974934168, "energy_above_hull": 0.1002202316666656, "formation_energy_per_atom": -0.1413375566666666, "is_stable": false, "ordering": "FM", "theoretical": true, "total_magnetization": 4.477797, "volume": 37.79030358178945}, "record_id": "mp-985579", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 4.134922437631086, "alpha": 90.0, "b": 4.134922437631086, "beta": 90.0, "c": 2.552202, "gamma": 120.00000700217221, "matrix": [[2.067461, -3.580948, 0.0], [2.067461, 3.580948, 0.0], [0.0, 0.0, 2.552202]], "pbc": [true, true, true], "volume": 37.79030358178945}, "properties": {}, "sites": [{"abc": [0.0, 0.0, 0.0], "label": "Al", "properties": {"magmom": -0.048}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [0.0, 0.0, 0.0]}, {"abc": [0.666667, 0.333333, 0.5], "label": "Fe", "properties": {"magmom": 2.271}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [2.067461, -1.1936517206319999, 1.276101]}, {"abc": [0.333333, 0.666667, 0.5], "label": "Fe", "properties": {"magmom": 2.271}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [2.067461, 1.1936517206319999, 1.276101]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Hexagonal", "hall": "-P 6 2", "number": 191, "point_group": "6/mmm", "symbol": "P6/mmm", "symprec": 0.1, "version": "2.7.0"}}}
{"cif": "# generated using pymatgen\ndata_AlFe3\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   4.08303656\n_cell_length_b   4.08303648\n_cell_length_c   4.08303539\n_cell_angle_alpha   59.99998324\n_cell_angle_beta   59.99998382\n_cell_angle_gamma   59.99997868\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   AlFe3\n_chemical_formula_sum   'Al1 Fe3'\n_cell_volume   48.13206525\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  Fe  Fe2  1  0.25000000  0.25000000  0.25000000  1.0\n  Fe  Fe3  1  0.75000000  0.75000000  0.75000000  1.0\n", "composition": {"Al": 1.0, "Fe": 3.0}, "description": "", "elements": ["Al", "Fe"], "formula": "AlFe3", "identifiers": {"materials_project_id": "mp-2018"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 6.710751143215053, "energy_above_hull": 0.035353807499999945, "formation_energy_per_atom": -0.16353936749999942, "is_stable": false, "ordering": "Unknown", "theoretical": false, "total_magnetization": 7.3221923, "volume": 48.13206524920219}, "record_id": "mp-2018", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 4.083036555227606, "alpha": 59.99998324128702, "b": 4.083036481450109, "beta": 59.999983822963365, "c": 4.08303539, "gamma": 59.99997867848186, "matrix": [[3.53601282, 3e-08, 2.04151925], [1.17867164, 3.33378452, 2.04151925], [3e-08, 2e-08, 4.08303539]], "pbc": [true, true, true], "volume": 48.13206524920219}, "properties": {}, "sites": [{"abc": [0.0, 0.0, 0.0], "label": "Al", "properties": {}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [0.0, 0.0, 0.0]}, {"abc": [0.5, 0.5, 0.5], "label": "Fe", "properties": {}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [2.357342245, 1.6668922849999999, 4.083036945]}, {"abc": [0.25, 0.25, 0.25], "label": "Fe", "properties": {}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [1.1786711225, 0.8334461424999999, 2.0415184725]}, {"abc": [0.75, 0.75, 0.75], "label": "Fe", "properties": {}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [3.5360133675, 2.5003384275, 6.1245554175]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Cubic", "hall": "-F 4 2 3", "number": 225, "point_group": "m-3m", "symbol": "Fm-3m", "symprec": 0.1, "version": "2.7.0"}}}
{"cif": "# generated using pymatgen\ndata_AlFe3\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   3.63929352\n_cell_length_b   3.63928939\n_cell_length_c   3.63929042\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   AlFe3\n_chemical_formula_sum   'Al1 Fe3'\n_cell_volume   48.20037196\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  -0.00000000  0.50000000  0.50000000  1.0\n  Fe  Fe2  1  0.50000000  0.00000000  0.50000000  1.0\n  Fe  Fe3  1  0.50000000  0.50000000  0.00000000  1.0\n", "composition": {"Al": 1.0, "Fe": 3.0}, "description": "", "elements": ["Al", "Fe"], "formula": "AlFe3", "identifiers": {"materials_project_id": "mp-1183162"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 6.701241064321386, "energy_above_hull": 0.0, "formation_energy_per_atom": -0.19889317499999937, "is_stable": true, "ordering": "Unknown", "theoretical": true, "total_magnetization": 7.2070118, "volume": 48.2003719603683}, "record_id": "mp-1183162", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 3.63929352, "alpha": 90.0, "b": 3.63928939, "beta": 90.0, "c": 3.63929042, "gamma": 90.0, "matrix": [[3.63929352, -0.0, 0.0], [-0.0, 3.63928939, 0.0], [0.0, 0.0, 3.63929042]], "pbc": [true, true, true], "volume": 48.2003719603683}, "properties": {}, "sites": [{"abc": [-0.0, -0.0, 0.0], "label": "Al", "properties": {}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [0.0, 0.0, 0.0]}, {"abc": [-0.0, 0.5, 0.5], "label": "Fe", "properties": {}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [0.0, 1.819644695, 1.81964521]}, {"abc": [0.5, 0.0, 0.5], "label": "Fe", "properties": {}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [1.81964676, 0.0, 1.81964521]}, {"abc": [0.5, 0.5, 0.0], "label": "Fe", "properties": {}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [1.81964676, 1.819644695, 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_AlFe3\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   2.54885474\n_cell_length_b   2.54885474\n_cell_length_c   7.79682524\n_cell_angle_alpha   90.00000000\n_cell_angle_beta   90.00000000\n_cell_angle_gamma   106.50002773\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   AlFe3\n_chemical_formula_sum   'Al1 Fe3'\n_cell_volume   48.56740209\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  0.25114100  1.0\n  Fe  Fe2  1  0.00000000  0.00000000  0.50000000  1.0\n  Fe  Fe3  1  0.50000000  0.50000000  0.74885900  1.0\n", "composition": {"Al": 1.0, "Fe": 3.0}, "description": "", "elements": ["Al", "Fe"], "formula": "AlFe3", "identifiers": {"materials_project_id": "mp-1228919"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 6.650598920805483, "energy_above_hull": 0.11288661499999986, "formation_energy_per_atom": -0.08600655999999951, "is_stable": false, "ordering": "FM", "theoretical": true, "total_magnetization": 6.4903131, "volume": 48.567402085535015}, "record_id": "mp-1228919", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 2.5488547400673895, "alpha": 90.0, "b": 2.5488547400673895, "beta": 90.0, "c": 7.7968252415126, "gamma": 106.50002773293873, "matrix": [[-1.525042, -1.44411, 1.44411], [-1.525042, 1.44411, -1.44411], [0.0, -5.513188, -5.513188]], "pbc": [true, true, true], "volume": 48.567402085535015}, "properties": {}, "sites": [{"abc": [0.0, 0.0, 0.0], "label": "Al", "properties": {"magmom": -0.052}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [0.0, 0.0, 0.0]}, {"abc": [0.5, 0.5, 0.251141], "label": "Fe", "properties": {"magmom": 2.108}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [-1.525042, -1.384587547508, -1.384587547508]}, {"abc": [0.0, 0.0, 0.5], "label": "Fe", "properties": {"magmom": 2.472}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [0.0, -2.756594, -2.756594]}, {"abc": [0.5, 0.5, 0.748859], "label": "Fe", "properties": {"magmom": 2.108}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [-1.525042, -4.128600452492001, -4.128600452492001]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Orthorhombic", "hall": "-C 2 2", "number": 65, "point_group": "mmm", "symbol": "Cmmm", "symprec": 0.1, "version": "2.7.0"}}}
{"cif": "# generated using pymatgen\ndata_AlFe4\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   2.52785731\n_cell_length_b   2.52785731\n_cell_length_c   9.92962318\n_cell_angle_alpha   84.91262952\n_cell_angle_beta   84.91262952\n_cell_angle_gamma   107.65935814\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   AlFe4\n_chemical_formula_sum   'Al1 Fe4'\n_cell_volume   59.77457446\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  0.39949500  0.39949500  0.20101000  1.0\n  Fe  Fe2  1  0.80022700  0.80022700  0.39954600  1.0\n  Fe  Fe3  1  0.19977300  0.19977300  0.60045400  1.0\n  Fe  Fe4  1  0.60050500  0.60050500  0.79899000  1.0\n", "composition": {"Al": 1.0, "Fe": 4.0}, "description": "", "elements": ["Al", "Fe"], "formula": "AlFe4", "identifiers": {"materials_project_id": "mp-1228952"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 6.955049366309201, "energy_above_hull": 0.09630704400000134, "formation_energy_per_atom": -0.06280749599999921, "is_stable": false, "ordering": "FM", "theoretical": true, "total_magnetization": 8.77058, "volume": 59.77457445723904}, "record_id": "mp-1228952", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 2.5278573083344718, "alpha": 84.91262952407392, "b": 2.5278573083344718, "beta": 84.91262952407392, "c": 9.929623183590603, "gamma": 107.65935813972432, "matrix": [[-1.49191, -1.44296, 1.44296], [-1.49191, 1.44296, -1.44296], [-1.49191, -6.9416, -6.9416]], "pbc": [true, true, true], "volume": 59.77457445723904}, "properties": {}, "sites": [{"abc": [0.0, 0.0, 0.0], "label": "Al", "properties": {"magmom": -0.052}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [0.0, 0.0, 0.0]}, {"abc": [0.399495, 0.399495, 0.20101], "label": "Fe", "properties": {"magmom": 2.055}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [-1.4919099999999998, -1.395331016, -1.395331016]}, {"abc": [0.800227, 0.800227, 0.399546], "label": "Fe", "properties": {"magmom": 2.444}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [-2.9838200000000006, -2.7734885136000003, -2.7734885136000003]}, {"abc": [0.199773, 0.199773, 0.600454], "label": "Fe", "properties": {"magmom": 2.444}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [-1.4919100000000003, -4.168111486400001, -4.168111486400001]}, {"abc": [0.600505, 0.600505, 0.79899], "label": "Fe", "properties": {"magmom": 2.055}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [-2.9838199999999997, -5.546268984, -5.546268984]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Orthorhombic", "hall": "-F 2 2", "number": 69, "point_group": "mmm", "symbol": "Fmmm", "symprec": 0.1, "version": "2.7.0"}}}