raw/materials_project/materials_project-part-170.jsonl

{"cif": "# generated using pymatgen\ndata_Al2Ni3\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   2.86914643\n_cell_length_b   2.86914643\n_cell_length_c   13.90152731\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   Al2Ni3\n_chemical_formula_sum   'Al4 Ni6'\n_cell_volume   114.43739001\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  0.50000000  0.50000000  0.19137872  1.0\n  Al  Al1  1  0.50000000  0.50000000  0.39778470  1.0\n  Al  Al2  1  0.50000000  0.50000000  0.60221530  1.0\n  Al  Al3  1  0.50000000  0.50000000  0.80862128  1.0\n  Ni  Ni4  1  0.00000000  -0.00000000  0.90385694  1.0\n  Ni  Ni5  1  -0.00000000  0.00000000  0.09614306  1.0\n  Ni  Ni6  1  -0.00000000  -0.00000000  0.29540283  1.0\n  Ni  Ni7  1  0.00000000  0.00000000  0.50000000  1.0\n  Ni  Ni8  1  0.00000000  0.00000000  0.70459717  1.0\n  Ni  Ni9  1  0.50000000  0.50000000  -0.00000000  1.0\n", "composition": {"Al": 4.0, "Ni": 6.0}, "description": "", "elements": ["Al", "Ni"], "formula": "Al2Ni3", "identifiers": {"materials_project_id": "mp-1229048"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 6.676067136845746, "energy_above_hull": 0.0592241350000009, "formation_energy_per_atom": -0.528356531, "is_stable": false, "ordering": "Unknown", "theoretical": true, "total_magnetization": 0.2630149, "volume": 114.43739000907519}, "record_id": "mp-1229048", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 2.86914643, "alpha": 90.0, "b": 2.86914643, "beta": 90.0, "c": 13.90152731, "gamma": 90.0, "matrix": [[2.86914643, 0.0, 0.0], [-0.0, 2.86914643, 0.0], [0.0, 0.0, 13.90152731]], "pbc": [true, true, true], "volume": 114.43739000907519}, "properties": {}, "sites": [{"abc": [0.5, 0.5, 0.19137872], "label": "Al", "properties": {}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [1.434573215, 1.434573215, 2.6604565026328433]}, {"abc": [0.5, 0.5, 0.3977847], "label": "Al", "properties": {}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [1.434573215, 1.434573215, 5.529814870550157]}, {"abc": [0.5, 0.5, 0.6022153], "label": "Al", "properties": {}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [1.434573215, 1.434573215, 8.371712439449844]}, {"abc": [0.5, 0.5, 0.80862128], "label": "Al", "properties": {}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [1.434573215, 1.434573215, 11.241070807367157]}, {"abc": [0.0, -0.0, 0.90385694], "label": "Ni", "properties": {}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [0.0, 0.0, 12.564991935743032]}, {"abc": [-0.0, 0.0, 0.09614306], "label": "Ni", "properties": {}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [0.0, 0.0, 1.3365353742569688]}, {"abc": [-0.0, -0.0, 0.29540283], "label": "Ni", "properties": {}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [0.0, 0.0, 4.106550508696287]}, {"abc": [0.0, 0.0, 0.5], "label": "Ni", "properties": {}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [0.0, 0.0, 6.950763655]}, {"abc": [0.0, 0.0, 0.70459717], "label": "Ni", "properties": {}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [0.0, 0.0, 9.794976801303713]}, {"abc": [0.5, 0.5, -0.0], "label": "Ni", "properties": {}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [1.434573215, 1.434573215, 0.0]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Tetragonal", "hall": "-P 4 2", "number": 123, "point_group": "4/mmm", "symbol": "P4/mmm", "symprec": 0.1, "version": "2.7.0"}}}
{"cif": "# generated using pymatgen\ndata_Al3Ni\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   4.77057136\n_cell_length_b   6.55890518\n_cell_length_c   7.30433827\n_cell_angle_alpha   90.00000000\n_cell_angle_beta   90.00000000\n_cell_angle_gamma   89.99973080\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   Al3Ni\n_chemical_formula_sum   'Al12 Ni4'\n_cell_volume   228.55073727\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  0.91571276  0.01038501  0.25000000  1.0\n  Al  Al1  1  0.36380402  0.17132164  0.44389873  1.0\n  Al  Al2  1  0.36380402  0.17132164  0.05610127  1.0\n  Al  Al3  1  0.86379595  0.32867677  0.55610415  1.0\n  Al  Al4  1  0.13620405  0.67132323  0.44389585  1.0\n  Al  Al5  1  0.63619598  0.82867836  0.94389873  1.0\n  Al  Al6  1  0.13620405  0.67132323  0.05610415  1.0\n  Al  Al7  1  0.63619598  0.82867836  0.55610127  1.0\n  Al  Al8  1  0.86379595  0.32867677  0.94389585  1.0\n  Al  Al9  1  0.58428442  0.51038625  0.25000000  1.0\n  Al  Al10  1  0.08428724  0.98961499  0.75000000  1.0\n  Al  Al11  1  0.41571558  0.48961375  0.75000000  1.0\n  Ni  Ni12  1  0.44428432  0.87107972  0.25000000  1.0\n  Ni  Ni13  1  0.05571624  0.37107796  0.25000000  1.0\n  Ni  Ni14  1  0.55571568  0.12892028  0.75000000  1.0\n  Ni  Ni15  1  0.94428376  0.62892204  0.75000000  1.0\n", "composition": {"Al": 12.0, "Ni": 4.0}, "description": "", "elements": ["Al", "Ni"], "formula": "Al3Ni", "identifiers": {"materials_project_id": "mp-622209"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 4.058169026503891, "energy_above_hull": 0.0, "formation_energy_per_atom": -0.4187757031250001, "is_stable": true, "ordering": "Unknown", "theoretical": false, "total_magnetization": 0.0, "volume": 228.55073726894787}, "record_id": "mp-622209", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 4.770571360012452, "alpha": 90.0, "b": 6.558905180019103, "beta": 90.0, "c": 7.30433827, "gamma": 89.99973080413504, "matrix": [[4.77057136, 1.09e-05, 0.0], [1.583e-05, 6.55890518, 0.0], [0.0, 0.0, 7.30433827]], "pbc": [true, true, true], "volume": 228.55073726894787}, "properties": {}, "sites": [{"abc": [0.91571276, 0.01038501, 0.25], "label": "Al", "properties": {}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [4.368473231237262, 0.0681242771524358, 1.8260845675]}, {"abc": [0.36380402, 0.17132164, 0.44389873], "label": "Al", "properties": {}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [1.7355557504864283, 1.123686357505913, 3.242386481543397]}, {"abc": [0.36380402, 0.17132164, 0.05610127], "label": "Al", "properties": {}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [1.7355557504864283, 1.123686357505913, 0.4097826534566029]}, {"abc": [0.86379595, 0.32867677, 0.55610415], "label": "Al", "properties": {}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [4.120805422907261, 2.1557691846745235, 4.0619728249508205]}, {"abc": [0.13620405, 0.67132323, 0.44389585], "label": "Al", "properties": {}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [0.6497817670927389, 4.403146895325477, 3.2423654450491792]}, {"abc": [0.63619598, 0.82867836, 0.94389873], "label": "Al", "properties": {}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [3.0350314395135713, 5.435229722494086, 6.894555616543397]}, {"abc": [0.13620405, 0.67132323, 0.05610415], "label": "Al", "properties": {}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [0.6497817670927389, 4.403146895325477, 0.40980368995082045]}, {"abc": [0.63619598, 0.82867836, 0.55610127], "label": "Al", "properties": {}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [3.0350314395135713, 5.435229722494086, 4.061951788456603]}, {"abc": [0.86379595, 0.32867677, 0.94389585], "label": "Al", "properties": {}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [4.120805422907261, 2.1557691846745235, 6.894534580049179]}, {"abc": [0.58428442, 0.51038625, 0.25], "label": "Al", "properties": {}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [2.7873785995605487, 3.347581387625953, 1.8260845675]}, {"abc": [0.08428724, 0.98961499, 0.75], "label": "Al", "properties": {}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [0.4021139587627381, 6.490791802847564, 5.4782537025]}, {"abc": [0.41571558, 0.48961375, 0.75], "label": "Al", "properties": {}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [1.9832085904394512, 3.2113346923740473, 5.4782537025]}, {"abc": [0.44428432, 0.87107972, 0.25], "label": "Ni", "properties": {}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [2.119503841881043, 5.713334130400038, 1.8260845675]}, {"abc": [0.05571624, 0.37107796, 0.25], "label": "Ni", "properties": {}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [0.2658041729949932, 2.4338657613348484, 1.8260845675]}, {"abc": [0.55571568, 0.12892028, 0.75], "label": "Ni", "properties": {}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [2.6510833481189575, 0.8455819495999624, 5.4782537025]}, {"abc": [0.94428376, 0.62892204, 0.75], "label": "Ni", "properties": {}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [4.504783017005007, 4.125050318665151, 5.4782537025]}], "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_Al3Ni2\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   3.99419600\n_cell_length_b   3.99419546\n_cell_length_c   4.88086200\n_cell_angle_alpha   90.00000000\n_cell_angle_beta   90.00000000\n_cell_angle_gamma   120.00002106\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   Al3Ni2\n_chemical_formula_sum   'Al3 Ni2'\n_cell_volume   67.43506091\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  Al  Al1  1  0.33333300  0.66666700  0.64808300  1.0\n  Al  Al2  1  0.66666700  0.33333300  0.35191700  1.0\n  Ni  Ni3  1  0.33333300  0.66666700  0.14657200  1.0\n  Ni  Ni4  1  0.66666700  0.33333300  0.85342800  1.0\n", "composition": {"Al": 3.0, "Ni": 2.0}, "description": "", "elements": ["Al", "Ni"], "formula": "Al3Ni2", "identifiers": {"materials_project_id": "mp-1057"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 4.883766101605819, "energy_above_hull": 0.0, "formation_energy_per_atom": -0.6442166279999995, "is_stable": true, "ordering": "Unknown", "theoretical": false, "total_magnetization": 8e-07, "volume": 67.43506090961826}, "record_id": "mp-1057", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 3.994196, "alpha": 90.0, "b": 3.994195457570523, "beta": 90.0, "c": 4.880862, "gamma": 120.00002105628026, "matrix": [[3.994196, 0.0, 0.0], [-1.997099, 3.459074, 0.0], [0.0, 0.0, 4.880862]], "pbc": [true, true, true], "volume": 67.43506090961826}, "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": [0.333333, 0.666667, 0.648083], "label": "Al", "properties": {}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [-2.6637649999106117e-06, 2.306050486358, 3.1632036875459995]}, {"abc": [0.666667, 0.333333, 0.351917], "label": "Al", "properties": {}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [1.9970996637650003, 1.153023513642, 1.7176583124539997]}, {"abc": [0.333333, 0.666667, 0.146572], "label": "Ni", "properties": {}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [-2.6637649999106117e-06, 2.306050486358, 0.715397705064]}, {"abc": [0.666667, 0.333333, 0.853428], "label": "Ni", "properties": {}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [1.9970996637650003, 1.153023513642, 4.165464294935999]}], "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_Al3Ni5\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   3.72527337\n_cell_length_b   4.94345816\n_cell_length_c   4.94345975\n_cell_angle_alpha   96.93144550\n_cell_angle_beta   90.00000000\n_cell_angle_gamma   90.00000000\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   Al3Ni5\n_chemical_formula_sum   'Al3 Ni5'\n_cell_volume   90.37206581\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  0.50000000  0.22126299  0.77873701  1.0\n  Al  Al2  1  0.50000000  0.77873701  0.22126299  1.0\n  Ni  Ni3  1  -0.00000000  0.00000000  0.00000000  1.0\n  Ni  Ni4  1  -0.00000000  0.50000000  0.00000000  1.0\n  Ni  Ni5  1  -0.00000000  0.00000000  0.50000000  1.0\n  Ni  Ni6  1  0.50000000  0.27589205  0.27589205  1.0\n  Ni  Ni7  1  0.50000000  0.72410795  0.72410795  1.0\n", "composition": {"Al": 3.0, "Ni": 5.0}, "description": "", "elements": ["Al", "Ni"], "formula": "Al3Ni5", "identifiers": {"materials_project_id": "mp-16514"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 6.8796160662471495, "energy_above_hull": 0.0, "formation_energy_per_atom": -0.5632505449999989, "is_stable": true, "ordering": "Unknown", "theoretical": false, "total_magnetization": 1e-07, "volume": 90.37206581100934}, "record_id": "mp-16514", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 3.72527337, "alpha": 96.93144550351933, "b": 4.94345815722683, "beta": 90.0, "c": 4.9434597467306105, "gamma": 90.0, "matrix": [[3.72527337, 0.0, 0.0], [0.0, 4.9112235, -0.56361537], [0.0, -0.03319863, 4.94334827]], "pbc": [true, true, true], "volume": 90.37206581100932}, "properties": {}, "sites": [{"abc": [-0.0, 0.5, 0.5], "label": "Al", "properties": {}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [0.0, 2.439012435, 2.1898664500000002]}, {"abc": [0.5, 0.22126299, 0.77873701], "label": "Al", "properties": {}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [1.862636685, 1.0608189943059687, 3.7248610291923163]}, {"abc": [0.5, 0.77873701, 0.22126299], "label": "Al", "properties": {}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [1.862636685, 3.8172058756940315, 0.6548718708076837]}, {"abc": [-0.0, 0.0, 0.0], "label": "Ni", "properties": {}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [0.0, 0.0, 0.0]}, {"abc": [-0.0, 0.5, 0.0], "label": "Ni", "properties": {}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [0.0, 2.45561175, -0.281807685]}, {"abc": [-0.0, 0.0, 0.5], "label": "Ni", "properties": {}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [0.0, -0.016599315, 2.471674135]}, {"abc": [0.5, 0.27589205, 0.27589205], "label": "Ni", "properties": {}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [1.862636685, 1.3458082813352834, 1.208333488233445]}, {"abc": [0.5, 0.72410795, 0.72410795], "label": "Ni", "properties": {}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [1.862636685, 3.532216588664716, 3.171399411766555]}], "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_Al4Ni15\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   3.57520000\n_cell_length_b   3.57520000\n_cell_length_c   17.29246200\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   Al4Ni15\n_chemical_formula_sum   'Al4 Ni15'\n_cell_volume   221.03320106\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  0.19358200  1.0\n  Al  Al1  1  0.00000000  0.00000000  0.40007400  1.0\n  Al  Al2  1  0.00000000  0.00000000  0.59992600  1.0\n  Al  Al3  1  0.00000000  0.00000000  0.80641800  1.0\n  Ni  Ni4  1  0.50000000  0.50000000  0.00000000  1.0\n  Ni  Ni5  1  0.50000000  0.50000000  0.19386400  1.0\n  Ni  Ni6  1  0.50000000  0.50000000  0.39901600  1.0\n  Ni  Ni7  1  0.50000000  0.50000000  0.60098400  1.0\n  Ni  Ni8  1  0.50000000  0.50000000  0.80613600  1.0\n  Ni  Ni9  1  0.50000000  0.00000000  0.09027900  1.0\n  Ni  Ni10  1  0.50000000  0.00000000  0.29746800  1.0\n  Ni  Ni11  1  0.50000000  0.00000000  0.50000000  1.0\n  Ni  Ni12  1  0.50000000  0.00000000  0.70253200  1.0\n  Ni  Ni13  1  0.50000000  0.00000000  0.90972100  1.0\n  Ni  Ni14  1  0.00000000  0.50000000  0.09027900  1.0\n  Ni  Ni15  1  0.00000000  0.50000000  0.29746800  1.0\n  Ni  Ni16  1  0.00000000  0.50000000  0.50000000  1.0\n  Ni  Ni17  1  0.00000000  0.50000000  0.70253200  1.0\n  Ni  Ni18  1  0.00000000  0.50000000  0.90972100  1.0\n", "composition": {"Al": 4.0, "Ni": 15.0}, "description": "", "elements": ["Al", "Ni"], "formula": "Al4Ni15", "identifiers": {"materials_project_id": "mp-1228713"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 7.424929127737702, "energy_above_hull": 0.08960537473684305, "formation_energy_per_atom": -0.2694849642105234, "is_stable": false, "ordering": "FM", "theoretical": true, "total_magnetization": 4.9906182, "volume": 221.0332010611085}, "record_id": "mp-1228713", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 3.5752, "alpha": 90.0, "b": 3.5752, "beta": 90.0, "c": 17.292462, "gamma": 90.0, "matrix": [[3.5752, 0.0, 0.0], [0.0, 3.5752, 0.0], [0.0, 0.0, 17.292462]], "pbc": [true, true, true], "volume": 221.0332010611085}, "properties": {}, "sites": [{"abc": [0.0, 0.0, 0.193582], "label": "Al", "properties": {"magmom": 0.01}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [0.0, 0.0, 3.3475093788840002]}, {"abc": [0.0, 0.0, 0.400074], "label": "Al", "properties": {"magmom": 0.01}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [0.0, 0.0, 6.918264442188]}, {"abc": [0.0, 0.0, 0.599926], "label": "Al", "properties": {"magmom": 0.01}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [0.0, 0.0, 10.374197557812]}, {"abc": [0.0, 0.0, 0.806418], "label": "Al", "properties": {"magmom": 0.01}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [0.0, 0.0, 13.944952621116]}, {"abc": [0.5, 0.5, 0.0], "label": "Ni", "properties": {"magmom": -0.659}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [1.7876, 1.7876, 0.0]}, {"abc": [0.5, 0.5, 0.193864], "label": "Ni", "properties": {"magmom": -0.306}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [1.7876, 1.7876, 3.352385853168]}, {"abc": [0.5, 0.5, 0.399016], "label": "Ni", "properties": {"magmom": -0.262}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [1.7876, 1.7876, 6.899969017392]}, {"abc": [0.5, 0.5, 0.600984], "label": "Ni", "properties": {"magmom": -0.262}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [1.7876, 1.7876, 10.392492982608]}, {"abc": [0.5, 0.5, 0.806136], "label": "Ni", "properties": {"magmom": -0.306}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [1.7876, 1.7876, 13.940076146832]}, {"abc": [0.5, 0.0, 0.090279], "label": "Ni", "properties": {"magmom": -0.505}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [1.7876, 0.0, 1.561146176898]}, {"abc": [0.5, 0.0, 0.297468], "label": "Ni", "properties": {"magmom": -0.276}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [1.7876, 0.0, 5.1439540862160005]}, {"abc": [0.5, 0.0, 0.5], "label": "Ni", "properties": {"magmom": -0.244}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [1.7876, 0.0, 8.646231]}, {"abc": [0.5, 0.0, 0.702532], "label": "Ni", "properties": {"magmom": -0.276}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [1.7876, 0.0, 12.148507913784002]}, {"abc": [0.5, 0.0, 0.909721], "label": "Ni", "properties": {"magmom": -0.505}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [1.7876, 0.0, 15.731315823102001]}, {"abc": [0.0, 0.5, 0.090279], "label": "Ni", "properties": {"magmom": -0.505}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [0.0, 1.7876, 1.561146176898]}, {"abc": [0.0, 0.5, 0.297468], "label": "Ni", "properties": {"magmom": -0.276}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [0.0, 1.7876, 5.1439540862160005]}, {"abc": [0.0, 0.5, 0.5], "label": "Ni", "properties": {"magmom": -0.244}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [0.0, 1.7876, 8.646231]}, {"abc": [0.0, 0.5, 0.702532], "label": "Ni", "properties": {"magmom": -0.276}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [0.0, 1.7876, 12.148507913784002]}, {"abc": [0.0, 0.5, 0.909721], "label": "Ni", "properties": {"magmom": -0.505}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [0.0, 1.7876, 15.731315823102001]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Tetragonal", "hall": "-P 4 2", "number": 123, "point_group": "4/mmm", "symbol": "P4/mmm", "symprec": 0.1, "version": "2.7.0"}}}
{"cif": "# generated using pymatgen\ndata_Al4Ni3\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   9.79617161\n_cell_length_b   9.79617098\n_cell_length_c   9.79617100\n_cell_angle_alpha   109.47122481\n_cell_angle_beta   109.47122351\n_cell_angle_gamma   109.47121613\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   Al4Ni3\n_chemical_formula_sum   'Al32 Ni24'\n_cell_volume   723.68103903\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  0.00000000  0.00000000  0.00000000  1.0\n  Al  Al1  1  0.00000000  0.50000000  0.00000000  1.0\n  Al  Al2  1  0.00000000  0.00000000  0.50000000  1.0\n  Al  Al3  1  0.50000000  0.00000000  0.00000000  1.0\n  Al  Al4  1  0.00000000  0.50000000  0.50000000  1.0\n  Al  Al5  1  0.50000000  0.00000000  0.50000000  1.0\n  Al  Al6  1  0.50000000  0.50000000  0.00000000  1.0\n  Al  Al7  1  0.50000000  0.50000000  0.50000000  1.0\n  Al  Al8  1  0.25000000  0.25832200  0.00832200  1.0\n  Al  Al9  1  0.25832200  0.75000000  0.00832200  1.0\n  Al  Al10  1  0.24167800  0.25000000  0.49167800  1.0\n  Al  Al11  1  0.49167800  0.24167800  0.25000000  1.0\n  Al  Al12  1  0.00832200  0.25832200  0.75000000  1.0\n  Al  Al13  1  0.75000000  0.00832200  0.25832200  1.0\n  Al  Al14  1  0.24167800  0.49167800  0.75000000  1.0\n  Al  Al15  1  0.49167800  0.75000000  0.24167800  1.0\n  Al  Al16  1  0.25832200  0.00832200  0.25000000  1.0\n  Al  Al17  1  0.00832200  0.25000000  0.25832200  1.0\n  Al  Al18  1  0.75000000  0.24167800  0.49167800  1.0\n  Al  Al19  1  0.25000000  0.49167800  0.24167800  1.0\n  Al  Al20  1  0.75000000  0.74167800  0.99167800  1.0\n  Al  Al21  1  0.74167800  0.25000000  0.99167800  1.0\n  Al  Al22  1  0.75832200  0.75000000  0.50832200  1.0\n  Al  Al23  1  0.50832200  0.75832200  0.75000000  1.0\n  Al  Al24  1  0.99167800  0.74167800  0.25000000  1.0\n  Al  Al25  1  0.25000000  0.99167800  0.74167800  1.0\n  Al  Al26  1  0.75832200  0.50832200  0.25000000  1.0\n  Al  Al27  1  0.50832200  0.25000000  0.75832200  1.0\n  Al  Al28  1  0.74167800  0.99167800  0.75000000  1.0\n  Al  Al29  1  0.99167800  0.75000000  0.74167800  1.0\n  Al  Al30  1  0.25000000  0.75832200  0.50832200  1.0\n  Al  Al31  1  0.75000000  0.50832200  0.75832200  1.0\n  Ni  Ni32  1  0.25000000  0.74388300  0.75611700  1.0\n  Ni  Ni33  1  0.74388300  0.48776600  0.49388300  1.0\n  Ni  Ni34  1  0.49388300  0.25000000  0.00611700  1.0\n  Ni  Ni35  1  0.00611700  0.49388300  0.25000000  1.0\n  Ni  Ni36  1  0.75611700  0.00611700  0.01223400  1.0\n  Ni  Ni37  1  0.01223400  0.75611700  0.00611700  1.0\n  Ni  Ni38  1  0.48776600  0.49388300  0.74388300  1.0\n  Ni  Ni39  1  0.49388300  0.74388300  0.48776600  1.0\n  Ni  Ni40  1  0.00611700  0.01223400  0.75611700  1.0\n  Ni  Ni41  1  0.75611700  0.25000000  0.74388300  1.0\n  Ni  Ni42  1  0.74388300  0.75611700  0.25000000  1.0\n  Ni  Ni43  1  0.25000000  0.00611700  0.49388300  1.0\n  Ni  Ni44  1  0.75000000  0.25611700  0.24388300  1.0\n  Ni  Ni45  1  0.25611700  0.51223400  0.50611700  1.0\n  Ni  Ni46  1  0.50611700  0.75000000  0.99388300  1.0\n  Ni  Ni47  1  0.99388300  0.50611700  0.75000000  1.0\n  Ni  Ni48  1  0.24388300  0.99388300  0.98776600  1.0\n  Ni  Ni49  1  0.98776600  0.24388300  0.99388300  1.0\n  Ni  Ni50  1  0.51223400  0.50611700  0.25611700  1.0\n  Ni  Ni51  1  0.50611700  0.25611700  0.51223400  1.0\n  Ni  Ni52  1  0.99388300  0.98776600  0.24388300  1.0\n  Ni  Ni53  1  0.24388300  0.75000000  0.25611700  1.0\n  Ni  Ni54  1  0.25611700  0.24388300  0.75000000  1.0\n  Ni  Ni55  1  0.75000000  0.99388300  0.50611700  1.0\n", "composition": {"Al": 32.0, "Ni": 24.0}, "description": "", "elements": ["Al", "Ni"], "formula": "Al4Ni3", "identifiers": {"materials_project_id": "mp-16515"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 5.213386802932024, "energy_above_hull": 0.0, "formation_energy_per_atom": -0.6573550976785713, "is_stable": true, "ordering": "Unknown", "theoretical": false, "total_magnetization": 1.46e-05, "volume": 723.6810390320674}, "record_id": "mp-16515", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 9.796171607186249, "alpha": 109.47122481465468, "b": 9.79617097850798, "beta": 109.47122351463538, "c": 9.796171, "gamma": 109.4712161299682, "matrix": [[9.235919, 0.0, -3.265391], [-4.617959, 7.99854, -3.265391], [0.0, 0.0, 9.796171]], "pbc": [true, true, true], "volume": 723.6810390320674}, "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, 0.0], "label": "Al", "properties": {}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [-2.3089795, 3.99927, -1.6326955]}, {"abc": [0.0, 0.0, 0.5], "label": "Al", "properties": {}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [0.0, 0.0, 4.8980855]}, {"abc": [0.5, 0.0, 0.0], "label": "Al", "properties": {}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [4.6179595, 0.0, -1.6326955]}, {"abc": [0.0, 0.5, 0.5], "label": "Al", "properties": {}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [-2.3089795, 3.99927, 3.2653899999999996]}, {"abc": [0.5, 0.0, 0.5], "label": "Al", "properties": {}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [4.6179595, 0.0, 3.2653899999999996]}, {"abc": [0.5, 0.5, 0.0], "label": "Al", "properties": {}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [2.3089800000000005, 3.99927, -3.265391]}, {"abc": [0.5, 0.5, 0.5], "label": "Al", "properties": {}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [2.3089800000000005, 3.99927, 1.6326944999999995]}, {"abc": [0.25, 0.258322, 0.008322], "label": "Al", "properties": {}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [1.1160593452020002, 2.06619884988, -1.5783463488400002]}, {"abc": [0.258322, 0.75, 0.008322], "label": "Al", "properties": {}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [-1.077628182082, 5.998905000000001, -3.21104184884]}, {"abc": [0.241678, 0.25, 0.491678], "label": "Al", "properties": {}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [1.0776286820820002, 1.999635, 3.2110408488399993]}, {"abc": [0.491678, 0.241678, 0.25], "label": "Al", "properties": {}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [3.425039086880001, 1.93307115012, 0.05434866780399972]}, {"abc": [0.008322, 0.258322, 0.75], "label": "Al", "properties": {}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [-1.11605908688, 2.06619884988, 6.4764313321959985]}, {"abc": [0.75, 0.008322, 0.258322], "label": "Al", "properties": {}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [6.888508595202, 0.06656384988, 0.05434865115999976]}, {"abc": [0.241678, 0.491678, 0.75], "label": "Al", "properties": {}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [-0.03843041311999995, 3.93270615012, 4.9524341678039985]}, {"abc": [0.491678, 0.75, 0.241678], "label": "Al", "properties": {}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [1.0776289320820007, 5.998905000000001, -1.6870451511600004]}, {"abc": [0.258322, 0.008322, 0.25], "label": "Al", "properties": {}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [2.3474104131200004, 0.06656384988, 1.5783458321959998]}, {"abc": [0.008322, 0.25, 0.258322], "label": "Al", "properties": {}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [-1.077628432082, 1.999635, 1.6870441511599998]}, {"abc": [0.75, 0.241678, 0.491678], "label": "Al", "properties": {}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [5.810880154798, 1.93307115012, 1.5783453488399992]}, {"abc": [0.25, 0.491678, 0.241678], "label": "Al", "properties": {}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [0.03843090479800004, 3.93270615012, -0.054349651160000345]}, {"abc": [0.75, 0.741678, 0.991678], "label": "Al", "properties": {}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [3.5019006547980007, 5.93234115012, 4.843735348839998]}, {"abc": [0.741678, 0.25, 0.991678], "label": "Al", "properties": {}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [5.695588182082, 1.999635, 6.476430848839998]}, {"abc": [0.758322, 0.75, 0.508322], "label": "Al", "properties": {}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [3.5403313179180014, 5.998905000000001, 0.05434815115999925]}, {"abc": [0.508322, 0.758322, 0.75], "label": "Al", "properties": {}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [1.1929209131200005, 6.06546884988, 3.2110403321959984]}, {"abc": [0.991678, 0.741678, 0.25], "label": "Al", "properties": {}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [5.734019086880001, 5.93234115012, -3.211042332196]}, {"abc": [0.25, 0.991678, 0.741678], "label": "Al", "properties": {}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [-2.270548595201999, 7.93197615012, 3.2110403488399983]}, {"abc": [0.758322, 0.508322, 0.25], "label": "Al", "properties": {}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [4.656390413120001, 4.065833849880001, -1.6870451678040008]}, {"abc": [0.508322, 0.25, 0.758322], "label": "Al", "properties": {}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [3.540331067918001, 1.999635, 4.95243415116]}, {"abc": [0.741678, 0.991678, 0.75], "label": "Al", "properties": {}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [2.2705495868800005, 7.93197615012, 1.6870431678039992]}, {"abc": [0.991678, 0.75, 0.741678], "label": "Al", "properties": {}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [5.695588432082, 5.998905000000001, 1.5783448488399987]}, {"abc": [0.25, 0.758322, 0.508322], "label": "Al", "properties": {}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [-1.1929201547980002, 6.06546884988, 1.6870436511599998]}, {"abc": [0.75, 0.508322, 0.758322], "label": "Al", "properties": {}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [4.579529095202, 4.065833849880001, 3.3197386511599998]}, {"abc": [0.25, 0.743883, 0.756117], "label": "Ni", "properties": {}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [-1.1262414447969995, 5.94997793082, 4.161634824754]}, {"abc": [0.743883, 0.487766, 0.493883], "label": "Ni", "properties": {}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [4.6179597438830005, 3.90141586164, 0.8163467622339997]}, {"abc": [0.493883, 0.25, 0.006117], "label": "Ni", "properties": {}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [3.4069736334770004, 1.999635, -2.369145675246]}, {"abc": [0.006117, 0.493883, 0.25], "label": "Ni", "properties": {}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [-2.224235328274, 3.95034293082, 0.8163472499999995]}, {"abc": [0.756117, 0.006117, 0.012234], "label": "Ni", "properties": {}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [6.955187311320001, 0.048927069180000005, -2.3691456874800005]}, {"abc": [0.012234, 0.756117, 0.006117], "label": "Ni", "properties": {}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [-3.378725072157, 6.04783206918, -2.4490432622340004]}, {"abc": [0.487766, 0.493883, 0.743883], "label": "Ni", "properties": {}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [2.224235822157, 3.95034293082, 4.081737262233999]}, {"abc": [0.493883, 0.743883, 0.487766], "label": "Ni", "properties": {}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [1.1262421886800005, 5.94997793082, 0.736449187479999]}, {"abc": [0.006117, 0.012234, 0.756117], "label": "Ni", "properties": {}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [6.117000003746931e-09, 0.09785413836000001, 7.347128237765999]}, {"abc": [0.756117, 0.25, 0.743883], "label": "Ni", "properties": {}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [5.828945616523002, 1.999635, 4.001839675245999]}, {"abc": [0.743883, 0.756117, 0.25], "label": "Ni", "properties": {}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [3.378725828274, 6.04783206918, -2.44904375]}, {"abc": [0.25, 0.006117, 0.493883], "label": "Ni", "properties": {}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [2.280731694797, 0.048927069180000005, 4.0018401752459996]}, {"abc": [0.75, 0.256117, 0.243883], "label": "Ni", "properties": {}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [5.7442014447970005, 2.04856206918, -0.8962458247540002]}, {"abc": [0.256117, 0.512234, 0.506117], "label": "Ni", "properties": {}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [2.561170000525692e-07, 4.09712413836, 2.449042237766]}, {"abc": [0.506117, 0.75, 0.993883], "label": "Ni", "properties": {}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [1.2109863665230005, 5.998905000000001, 5.634534675245998]}, {"abc": [0.993883, 0.506117, 0.75], "label": "Ni", "properties": {}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [6.842195328274, 4.04819706918, 2.4490417499999992]}, {"abc": [0.243883, 0.993883, 0.987766], "label": "Ni", "properties": {}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [-2.33722731132, 7.94961293082, 5.6345346874799995]}, {"abc": [0.987766, 0.243883, 0.993883], "label": "Ni", "properties": {}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [7.996685072157001, 1.95070793082, 5.7144322622339985]}, {"abc": [0.512234, 0.506117, 0.256117], "label": "Ni", "properties": {}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [2.393724177843, 4.04819706918, -0.8163482622340008]}, {"abc": [0.506117, 0.256117, 0.512234], "label": "Ni", "properties": {}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [3.491717811320001, 2.04856206918, 2.528939812519999]}, {"abc": [0.993883, 0.987766, 0.243883], "label": "Ni", "properties": {}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [4.617959993883001, 7.90068586164, -4.081739237766001]}, {"abc": [0.243883, 0.75, 0.256117], "label": "Ni", "properties": {}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [-1.2109856165230002, 5.998905000000001, -0.7364506752460005]}, {"abc": [0.256117, 0.243883, 0.75], "label": "Ni", "properties": {}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [1.239234171726, 1.95070793082, 5.7144327499999985]}, {"abc": [0.75, 0.993883, 0.506117], "label": "Ni", "properties": {}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [2.3372283052030003, 7.94961293082, -0.7364511752459997]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Cubic", "hall": "-I 4bd 2c 3", "number": 230, "point_group": "m-3m", "symbol": "Ia-3d", "symprec": 0.1, "version": "2.7.0"}}}
{"cif": "# generated using pymatgen\ndata_AlNi\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   2.85971129\n_cell_length_b   2.85971129\n_cell_length_c   2.85971129\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   AlNi\n_chemical_formula_sum   'Al1 Ni1'\n_cell_volume   23.38657212\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  Ni  Ni1  1  -0.00000000  -0.00000000  -0.00000000  1.0\n", "composition": {"Al": 1.0, "Ni": 1.0}, "description": "", "elements": ["Al", "Ni"], "formula": "AlNi", "identifiers": {"materials_project_id": "mp-1487"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 6.083259318791009, "energy_above_hull": 0.0, "formation_energy_per_atom": -0.68490115, "is_stable": true, "ordering": "Unknown", "theoretical": false, "total_magnetization": 5.9e-06, "volume": 23.386572118200654}, "record_id": "mp-1487", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 2.85971129, "alpha": 90.0, "b": 2.85971129, "beta": 90.0, "c": 2.85971129, "gamma": 90.0, "matrix": [[2.85971129, 0.0, -0.0], [-0.0, 2.85971129, -0.0], [0.0, -0.0, 2.85971129]], "pbc": [true, true, true], "volume": 23.386572118200654}, "properties": {}, "sites": [{"abc": [0.5, 0.5, 0.5], "label": "Al", "properties": {}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [1.429855645, 1.429855645, 1.429855645]}, {"abc": [-0.0, -0.0, -0.0], "label": "Ni", "properties": {}, "species": [{"element": "Ni", "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_AlNi\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   2.69040245\n_cell_length_b   2.69040245\n_cell_length_c   4.11106591\n_cell_angle_alpha   73.61109423\n_cell_angle_beta   73.61109423\n_cell_angle_gamma   62.44874858\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   AlNi\n_chemical_formula_sum   'Al1 Ni1'\n_cell_volume   24.90499671\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  Ni  Ni1  1  0.50000000  0.50000000  0.50000000  1.0\n", "composition": {"Al": 1.0, "Ni": 1.0}, "description": "", "elements": ["Al", "Ni"], "formula": "AlNi", "identifiers": {"materials_project_id": "mp-1228854"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 5.712371071712924, "energy_above_hull": 0.24665903, "formation_energy_per_atom": -0.43824211999999996, "is_stable": false, "ordering": "NM", "theoretical": true, "total_magnetization": 0.0002982, "volume": 24.904996714431185}, "record_id": "mp-1228854", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 2.690402454310693, "alpha": 73.61109423479431, "b": 2.690402454310693, "beta": 73.61109423479431, "c": 4.111065907723324, "gamma": 62.448748579786326, "matrix": [[1.39468, 2.300681, 0.0], [-1.39468, 2.300681, 0.0], [0.0, 1.356451, 3.880838]], "pbc": [true, true, true], "volume": 24.904996714431185}, "properties": {}, "sites": [{"abc": [0.0, 0.0, 0.0], "label": "Al", "properties": {"magmom": 0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [0.0, 0.0, 0.0]}, {"abc": [0.5, 0.5, 0.5], "label": "Ni", "properties": {"magmom": -0.0}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [0.0, 2.9789065, 1.940419]}], "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_AlNi\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   2.75199676\n_cell_length_b   2.75199676\n_cell_length_c   3.09943004\n_cell_angle_alpha   90.00000000\n_cell_angle_beta   90.00000000\n_cell_angle_gamma   90.42681865\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   AlNi\n_chemical_formula_sum   'Al1 Ni1'\n_cell_volume   23.47283930\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  Ni  Ni1  1  0.50000000  0.50000000  0.50000000  1.0\n", "composition": {"Al": 1.0, "Ni": 1.0}, "description": "", "elements": ["Al", "Ni"], "formula": "AlNi", "identifiers": {"materials_project_id": "mp-1228868"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 6.060902175772776, "energy_above_hull": 0.02678004500000064, "formation_energy_per_atom": -0.6581211049999993, "is_stable": false, "ordering": "NM", "theoretical": true, "total_magnetization": 0.0001836, "volume": 23.472839297968516}, "record_id": "mp-1228868", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 2.7519967637386493, "alpha": 90.0, "b": 2.7519967637386493, "beta": 90.0, "c": 3.099430041276622, "gamma": 90.42681865148124, "matrix": [[-1.938694, -1.381114, 1.381114], [-1.938694, 1.381114, -1.381114], [0.0, -2.191628, -2.191628]], "pbc": [true, true, true], "volume": 23.472839297968516}, "properties": {}, "sites": [{"abc": [0.0, 0.0, 0.0], "label": "Al", "properties": {"magmom": 0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [0.0, 0.0, 0.0]}, {"abc": [0.5, 0.5, 0.5], "label": "Ni", "properties": {"magmom": -0.0}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [-1.938694, -1.095814, -1.095814]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Tetragonal", "hall": "-P 4 2", "number": 123, "point_group": "4/mmm", "symbol": "P4/mmm", "symprec": 0.1, "version": "2.7.0"}}}
{"cif": "# generated using pymatgen\ndata_AlNi2\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   3.97400285\n_cell_length_b   3.97400285\n_cell_length_c   4.90425882\n_cell_angle_alpha   90.00000000\n_cell_angle_beta   90.00000000\n_cell_angle_gamma   119.99999415\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   AlNi2\n_chemical_formula_sum   'Al2 Ni4'\n_cell_volume   67.07495458\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  0.66666700  0.33333300  0.81012594  1.0\n  Al  Al1  1  0.33333300  0.66666700  0.18987406  1.0\n  Ni  Ni2  1  0.66666700  0.33333300  0.31488996  1.0\n  Ni  Ni3  1  0.33333300  0.66666700  0.68510904  1.0\n  Ni  Ni4  1  0.00000000  0.00000000  0.50000000  1.0\n  Ni  Ni5  1  0.00000000  0.00000000  0.00000000  1.0\n", "composition": {"Al": 2.0, "Ni": 4.0}, "description": "", "elements": ["Al", "Ni"], "formula": "AlNi2", "identifiers": {"materials_project_id": "mp-1025044"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 7.148100749992863, "energy_above_hull": 0.027575857500000467, "formation_energy_per_atom": -0.49006443166666597, "is_stable": false, "ordering": "Unknown", "theoretical": true, "total_magnetization": 0.0, "volume": 67.07495457744089}, "record_id": "mp-1025044", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 3.9740028484624093, "alpha": 90.0, "b": 3.9740028484624093, "beta": 90.0, "c": 4.90425882, "gamma": 119.99999414757839, "matrix": [[-1.9870016, -3.44158732, -0.0], [-1.9870016, 3.44158732, 0.0], [0.0, 0.0, -4.90425882]], "pbc": [true, true, true], "volume": 67.07495457744089}, "properties": {}, "sites": [{"abc": [0.666667, 0.333333, 0.81012594], "label": "Al", "properties": {}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [-1.9870016000000001, -1.14719806772488, -3.973067286555791]}, {"abc": [0.333333, 0.666667, 0.18987406], "label": "Al", "properties": {}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [-1.9870016000000001, 1.14719806772488, -0.9311915334442092]}, {"abc": [0.666667, 0.333333, 0.31488996], "label": "Ni", "properties": {}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [-1.9870016000000001, -1.14719806772488, -1.5443018636594472]}, {"abc": [0.333333, 0.666667, 0.68510904], "label": "Ni", "properties": {}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [-1.9870016000000001, 1.14719806772488, -3.3599520520817325]}, {"abc": [0.0, 0.0, 0.5], "label": "Ni", "properties": {}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [0.0, 0.0, -2.45212941]}, {"abc": [0.0, 0.0, 0.0], "label": "Ni", "properties": {}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [0.0, 0.0, 0.0]}], "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_AlNi3\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   3.52293460\n_cell_length_b   3.52311529\n_cell_length_c   3.52311429\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   AlNi3\n_chemical_formula_sum   'Al1 Ni3'\n_cell_volume   43.72785439\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  Ni  Ni1  1  0.00000000  0.50000000  0.50000000  1.0\n  Ni  Ni2  1  0.50000000  0.00000000  0.50000000  1.0\n  Ni  Ni3  1  0.50000000  0.50000000  0.00000000  1.0\n", "composition": {"Al": 1.0, "Ni": 3.0}, "description": "", "elements": ["Al", "Ni"], "formula": "AlNi3", "identifiers": {"materials_project_id": "mp-2593"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 7.711147850443136, "energy_above_hull": 0.0, "formation_energy_per_atom": -0.4264197774999996, "is_stable": true, "ordering": "Unknown", "theoretical": false, "total_magnetization": 0.9176515, "volume": 43.72785438535495}, "record_id": "mp-2593", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 3.5229346, "alpha": 90.0, "b": 3.52311529, "beta": 90.0, "c": 3.52311429, "gamma": 90.0, "matrix": [[3.5229346, 0.0, -0.0], [0.0, 3.52311529, 0.0], [0.0, 0.0, 3.52311429]], "pbc": [true, true, true], "volume": 43.72785438535495}, "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": "Ni", "properties": {}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [0.0, 1.761557645, 1.761557145]}, {"abc": [0.5, 0.0, 0.5], "label": "Ni", "properties": {}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [1.7614673, 0.0, 1.761557145]}, {"abc": [0.5, 0.5, 0.0], "label": "Ni", "properties": {}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [1.7614673, 1.761557645, 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_AlNi3\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   3.96234744\n_cell_length_b   3.96234640\n_cell_length_c   3.96237885\n_cell_angle_alpha   60.00346855\n_cell_angle_beta   60.00346533\n_cell_angle_gamma   60.00423781\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   AlNi3\n_chemical_formula_sum   'Al1 Ni3'\n_cell_volume   43.99290677\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  0.00000002  -0.00000000  -0.00000000  1.0\n  Ni  Ni1  1  0.75000010  0.74999896  0.75000130  1.0\n  Ni  Ni2  1  0.49999998  0.50000000  0.50000000  1.0\n  Ni  Ni3  1  0.24999991  0.25000104  0.24999870  1.0\n", "composition": {"Al": 1.0, "Ni": 3.0}, "description": "", "elements": ["Al", "Ni"], "formula": "AlNi3", "identifiers": {"materials_project_id": "mp-672232"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 7.664689038924433, "energy_above_hull": 0.07205002999999977, "formation_energy_per_atom": -0.35436974749999983, "is_stable": false, "ordering": "Unknown", "theoretical": true, "total_magnetization": 7e-07, "volume": 43.99290677491564}, "record_id": "mp-672232", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 3.9623474409859054, "alpha": 60.00346855215725, "b": 3.962346396153532, "beta": 60.00346532582353, "c": 3.9623788531622974, "gamma": 60.0042378051658, "matrix": [[3.43154893, -0.00011702, 1.98107778], [1.14374018, 3.23533281, 1.98107773], [-0.00012887, -9.194e-05, 3.96237885]], "pbc": [true, true, true], "volume": 43.99290677491564}, "properties": {}, "sites": [{"abc": [2e-08, -0.0, -0.0], "label": "Al", "properties": {}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [6.86309786e-08, -2.3404e-12, 3.96215556e-08]}, {"abc": [0.7500001, 0.74999896, 0.7500013], "label": "Ni", "properties": {}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [3.431369333497575, 2.4263395226226536, 5.943404058879443]}, {"abc": [0.49999998, 0.5, 0.5], "label": "Ni", "properties": {}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [2.2875800513690216, 1.6175619250023405, 3.9622671403784446]}, {"abc": [0.24999991, 0.25000104, 0.2499987], "label": "Ni", "properties": {}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [1.1437909408179145, 0.8087843273761762, 1.9811303209313338]}], "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_AlNi3\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   5.00904805\n_cell_length_b   5.00905276\n_cell_length_c   4.04025638\n_cell_angle_alpha   90.00000000\n_cell_angle_beta   90.00000000\n_cell_angle_gamma   119.99824497\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   AlNi3\n_chemical_formula_sum   'Al2 Ni6'\n_cell_volume   87.79262614\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  0.33333283  0.66666776  0.75000000  1.0\n  Al  Al1  1  0.66666864  0.33333326  0.25000000  1.0\n  Ni  Ni2  1  0.16428564  0.32852357  0.25000000  1.0\n  Ni  Ni3  1  0.67147385  0.83571658  0.25000000  1.0\n  Ni  Ni4  1  0.16425479  0.83575104  0.25000000  1.0\n  Ni  Ni5  1  0.83571212  0.67147423  0.75000000  1.0\n  Ni  Ni6  1  0.32853152  0.16428527  0.75000000  1.0\n  Ni  Ni7  1  0.83574161  0.16424829  0.75000000  1.0\n", "composition": {"Al": 2.0, "Ni": 6.0}, "description": "", "elements": ["Al", "Ni"], "formula": "AlNi3", "identifiers": {"materials_project_id": "mp-1183232"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 7.681555164004986, "energy_above_hull": 0.02122097874999973, "formation_energy_per_atom": -0.40519879874999987, "is_stable": false, "ordering": "Unknown", "theoretical": true, "total_magnetization": 1.8527767, "volume": 87.79262614116702}, "record_id": "mp-1183232", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 5.009048050442697, "alpha": 90.0, "b": 5.00905275751418, "beta": 90.0, "c": 4.04025638, "gamma": 119.9982449676255, "matrix": [[2.50458915, -4.33792526, 0.0], [2.50459413, 4.33792782, 0.0], [0.0, 0.0, 4.04025638]], "pbc": [true, true, true], "volume": 87.79262614116702}, "properties": {}, "sites": [{"abc": [0.33333283, 0.66666776, 0.75], "label": "Al", "properties": {}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [2.5045939477130434, 1.4459837195567977, 3.030192285]}, {"abc": [0.66666864, 0.33333326, 0.25], "label": "Al", "properties": {}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [2.50459556871902, -1.4459831116205528, 1.010064095]}, {"abc": [0.16428564, 0.32852357, 0.25], "label": "Ni", "properties": {}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [1.2342862364334501, 0.7124527062174508, 1.010064095]}, {"abc": [0.67147385, 0.83571658, 0.25], "label": "Ni", "properties": {}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [3.7748969598304036, 0.7124748266728047, 1.010064095]}, {"abc": [0.16425479, 0.83575104, 0.25], "label": "Ni", "properties": {}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [2.5046079137949238, 2.9129026843929373, 1.010064095]}, {"abc": [0.83571212, 0.67147423, 0.75], "label": "Ni", "properties": {}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [3.774885923179768, -0.712449972706072, 3.030192285]}, {"abc": [0.32853152, 0.16428527, 0.75], "label": "Ni", "properties": {}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [1.2343044033124733, -0.7124875361649837, 3.030192285]}, {"abc": [0.83574161, 0.16424829, 0.75], "label": "Ni", "properties": {}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [2.504564671606069, -2.9128874142736407, 3.030192285]}], "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"}}}