Buckets:
| {"cif": "# generated using pymatgen\ndata_Fe2Ni\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.61619530\n_cell_length_b 4.61619530\n_cell_length_c 4.61619530\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 Fe2Ni\n_chemical_formula_sum 'Fe4 Ni2'\n_cell_volume 69.55646876\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 Fe Fe0 1 0.62500000 0.62500000 0.12500000 1.0\n Fe Fe1 1 0.62500000 0.12500000 0.62500000 1.0\n Fe Fe2 1 0.12500000 0.62500000 0.62500000 1.0\n Fe Fe3 1 0.62500000 0.62500000 0.62500000 1.0\n Ni Ni4 1 0.25000000 0.25000000 0.25000000 1.0\n Ni Ni5 1 0.00000000 0.00000000 0.00000000 1.0\n", "composition": {"Fe": 4.0, "Ni": 2.0}, "description": "", "elements": ["Fe", "Ni"], "formula": "Fe2Ni", "identifiers": {"materials_project_id": "mp-1077745"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 8.13521150342134, "energy_above_hull": 0.2233757600000006, "formation_energy_per_atom": 0.17856019000000126, "is_stable": false, "ordering": "FM", "theoretical": true, "total_magnetization": 9.8828861, "volume": 69.55646875964705}, "record_id": "mp-1077745", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 4.616195300125201, "alpha": 60.00000000000001, "b": 4.616195300125201, "beta": 60.00000000000001, "c": 4.616195300125201, "gamma": 60.00000000000001, "matrix": [[0.0, 3.264143, 3.264143], [3.264143, 0.0, 3.264143], [3.264143, 3.264143, 0.0]], "pbc": [true, true, true], "volume": 69.55646875964705}, "properties": {}, "sites": [{"abc": [0.625, 0.625, 0.125], "label": "Fe", "properties": {"magmom": 2.257}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [2.44810725, 2.44810725, 4.08017875]}, {"abc": [0.625, 0.125, 0.625], "label": "Fe", "properties": {"magmom": 2.228}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [2.44810725, 4.08017875, 2.44810725]}, {"abc": [0.125, 0.625, 0.625], "label": "Fe", "properties": {"magmom": 1.723}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [4.08017875, 2.44810725, 2.44810725]}, {"abc": [0.625, 0.625, 0.625], "label": "Fe", "properties": {"magmom": 2.217}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [4.08017875, 4.08017875, 4.08017875]}, {"abc": [0.25, 0.25, 0.25], "label": "Ni", "properties": {"magmom": 0.787}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [1.6320715, 1.6320715, 1.6320715]}, {"abc": [0.0, 0.0, 0.0], "label": "Ni", "properties": {"magmom": 0.787}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [0.0, 0.0, 0.0]}], "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_Fe2Ni\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.51768684\n_cell_length_b 2.51768684\n_cell_length_c 6.26658300\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 120.00002197\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Fe2Ni\n_chemical_formula_sum 'Fe2 Ni1'\n_cell_volume 34.40049961\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 Fe Fe0 1 0.33333300 0.66666700 0.67148100 1.0\n Fe Fe1 1 0.66666700 0.33333300 0.32851900 1.0\n Ni Ni2 1 0.00000000 0.00000000 0.00000000 1.0\n", "composition": {"Fe": 2.0, "Ni": 1.0}, "description": "", "elements": ["Fe", "Ni"], "formula": "Fe2Ni", "identifiers": {"materials_project_id": "mp-1224697"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 8.224540212600596, "energy_above_hull": 0.08932948666666718, "formation_energy_per_atom": 0.04451391666666756, "is_stable": false, "ordering": "FM", "theoretical": true, "total_magnetization": 5.6758261, "volume": 34.40049961236216}, "record_id": "mp-1224697", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 2.5176868359289646, "alpha": 90.0, "b": 2.5176868359289646, "beta": 90.0, "c": 6.266583, "gamma": 120.00002196643813, "matrix": [[1.258843, -2.180381, 0.0], [1.258843, 2.180381, 0.0], [0.0, 0.0, 6.266583]], "pbc": [true, true, true], "volume": 34.40049961236216}, "properties": {}, "sites": [{"abc": [0.333333, 0.666667, 0.671481], "label": "Fe", "properties": {"magmom": 2.5}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [1.258843, 0.7267951202540002, 4.2078914194229995]}, {"abc": [0.666667, 0.333333, 0.328519], "label": "Fe", "properties": {"magmom": 2.5}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [1.258843, -0.7267951202540002, 2.058691580577]}, {"abc": [0.0, 0.0, 0.0], "label": "Ni", "properties": {"magmom": 0.744}, "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_Fe3Ni\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.58463200\n_cell_length_b 3.58463200\n_cell_length_c 3.58463200\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 Fe3Ni\n_chemical_formula_sum 'Fe3 Ni1'\n_cell_volume 46.06103923\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 Fe Fe0 1 0.00000000 0.50000000 0.50000000 1.0\n Fe Fe1 1 0.50000000 0.50000000 0.00000000 1.0\n Fe Fe2 1 0.50000000 0.00000000 0.50000000 1.0\n Ni Ni3 1 0.00000000 0.00000000 0.00000000 1.0\n", "composition": {"Fe": 3.0, "Ni": 1.0}, "description": "", "elements": ["Fe", "Ni"], "formula": "Fe3Ni", "identifiers": {"materials_project_id": "mp-999189"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 8.15572342742715, "energy_above_hull": 0.0776360924999997, "formation_energy_per_atom": 0.04402441499999998, "is_stable": false, "ordering": "FM", "theoretical": true, "total_magnetization": 8.1586136, "volume": 46.06103922503529}, "record_id": "mp-999189", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 3.584632, "alpha": 90.0, "b": 3.584632, "beta": 90.0, "c": 3.584632, "gamma": 90.0, "matrix": [[3.584632, 0.0, 0.0], [0.0, 3.584632, 0.0], [0.0, 0.0, 3.584632]], "pbc": [true, true, true], "volume": 46.06103922503529}, "properties": {}, "sites": [{"abc": [0.0, 0.5, 0.5], "label": "Fe", "properties": {"magmom": 2.53}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [0.0, 1.792316, 1.792316]}, {"abc": [0.5, 0.5, 0.0], "label": "Fe", "properties": {"magmom": 2.53}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [1.792316, 1.792316, 0.0]}, {"abc": [0.5, 0.0, 0.5], "label": "Fe", "properties": {"magmom": 2.53}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [1.792316, 0.0, 1.792316]}, {"abc": [0.0, 0.0, 0.0], "label": "Ni", "properties": {"magmom": 0.685}, "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_Fe3Ni\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.03433976\n_cell_length_b 4.03433976\n_cell_length_c 4.03433976\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 Fe3Ni\n_chemical_formula_sum 'Fe3 Ni1'\n_cell_volume 46.43039865\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 Fe Fe0 1 0.75000000 0.75000000 0.75000000 1.0\n Fe Fe1 1 0.25000000 0.25000000 0.25000000 1.0\n Fe Fe2 1 0.50000000 0.50000000 0.50000000 1.0\n Ni Ni3 1 0.00000000 0.00000000 0.00000000 1.0\n", "composition": {"Fe": 3.0, "Ni": 1.0}, "description": "", "elements": ["Fe", "Ni"], "formula": "Fe3Ni", "identifiers": {"materials_project_id": "mp-1007853"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 8.090843663905464, "energy_above_hull": 0.05910454999999981, "formation_energy_per_atom": 0.025492872500000097, "is_stable": false, "ordering": "FM", "theoretical": true, "total_magnetization": 8.5136151, "volume": 46.43039864620607}, "record_id": "mp-1007853", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 4.03433975730379, "alpha": 59.99999999999999, "b": 4.03433975730379, "beta": 59.99999999999999, "c": 4.03433975730379, "gamma": 59.99999999999999, "matrix": [[0.0, 2.852709, 2.852709], [2.852709, 0.0, 2.852709], [2.852709, 2.852709, 0.0]], "pbc": [true, true, true], "volume": 46.43039864620607}, "properties": {}, "sites": [{"abc": [0.75, 0.75, 0.75], "label": "Fe", "properties": {"magmom": 2.703}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [4.2790634999999995, 4.2790634999999995, 4.2790634999999995]}, {"abc": [0.25, 0.25, 0.25], "label": "Fe", "properties": {"magmom": 2.703}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [1.4263545, 1.4263545, 1.4263545]}, {"abc": [0.5, 0.5, 0.5], "label": "Fe", "properties": {"magmom": 2.355}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [2.852709, 2.852709, 2.852709]}, {"abc": [0.0, 0.0, 0.0], "label": "Ni", "properties": {"magmom": 0.881}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [0.0, 0.0, 0.0]}], "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_Fe3Ni\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.48763143\n_cell_length_b 4.48763143\n_cell_length_c 4.48763143\n_cell_angle_alpha 133.71554879\n_cell_angle_beta 133.71554879\n_cell_angle_gamma 67.53263340\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Fe3Ni\n_chemical_formula_sum 'Fe3 Ni1'\n_cell_volume 46.41873210\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 Fe Fe0 1 0.50000000 0.50000000 0.00000000 1.0\n Fe Fe1 1 0.75000000 0.25000000 0.50000000 1.0\n Fe Fe2 1 0.25000000 0.75000000 0.50000000 1.0\n Ni Ni3 1 0.00000000 0.00000000 0.00000000 1.0\n", "composition": {"Fe": 3.0, "Ni": 1.0}, "description": "", "elements": ["Fe", "Ni"], "formula": "Fe3Ni", "identifiers": {"materials_project_id": "mp-1007862"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 8.092877157737732, "energy_above_hull": 0.07637603750000022, "formation_energy_per_atom": 0.0427643600000005, "is_stable": false, "ordering": "FM", "theoretical": true, "total_magnetization": 8.1735649, "volume": 46.4187320995087}, "record_id": "mp-1007862", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 4.487631427828382, "alpha": 133.7155487858859, "b": 4.487631427828382, "beta": 133.7155487858859, "c": 4.487631427828382, "gamma": 67.53263339547972, "matrix": [[-1.763706, 1.763706, 3.730619], [1.763706, -1.763706, 3.730619], [1.763706, 1.763706, -3.730619]], "pbc": [true, true, true], "volume": 46.4187320995087}, "properties": {}, "sites": [{"abc": [0.5, 0.5, 0.0], "label": "Fe", "properties": {"magmom": 2.578}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [0.0, 0.0, 3.730619]}, {"abc": [0.75, 0.25, 0.5], "label": "Fe", "properties": {"magmom": 2.53}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [0.0, 1.763706, 1.8653095]}, {"abc": [0.25, 0.75, 0.5], "label": "Fe", "properties": {"magmom": 2.53}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [1.763706, 0.0, 1.8653095]}, {"abc": [0.0, 0.0, 0.0], "label": "Ni", "properties": {"magmom": 0.665}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [0.0, 0.0, 0.0]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Tetragonal", "hall": "-I 4 2", "number": 139, "point_group": "4/mmm", "symbol": "I4/mmm", "symprec": 0.1, "version": "2.7.0"}}} | |
| {"cif": "# generated using pymatgen\ndata_Fe3Ni\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.45894489\n_cell_length_b 2.45894489\n_cell_length_c 7.98077600\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 107.61436693\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Fe3Ni\n_chemical_formula_sum 'Fe3 Ni1'\n_cell_volume 45.99259719\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 Fe Fe0 1 0.50000000 0.50000000 0.75100900 1.0\n Fe Fe1 1 0.00000000 0.00000000 0.50000000 1.0\n Fe Fe2 1 0.50000000 0.50000000 0.24899100 1.0\n Ni Ni3 1 0.00000000 0.00000000 0.00000000 1.0\n", "composition": {"Fe": 3.0, "Ni": 1.0}, "description": "", "elements": ["Fe", "Ni"], "formula": "Fe3Ni", "identifiers": {"materials_project_id": "mp-1224780"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 8.167860039882836, "energy_above_hull": 0.03959739749999969, "formation_energy_per_atom": 0.005985719999999972, "is_stable": false, "ordering": "FM", "theoretical": true, "total_magnetization": 8.0058738, "volume": 45.99259718762883}, "record_id": "mp-1224780", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 2.4589448919268198, "alpha": 90.0, "b": 2.4589448919268198, "beta": 90.0, "c": 7.980776, "gamma": 107.61436692565708, "matrix": [[1.452018, -1.984453, 0.0], [1.452018, 1.984453, 0.0], [0.0, 0.0, 7.980776]], "pbc": [true, true, true], "volume": 45.99259718762883}, "properties": {}, "sites": [{"abc": [0.5, 0.5, 0.751009], "label": "Fe", "properties": {"magmom": 2.543}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [1.452018, 0.0, 5.993634602984]}, {"abc": [0.0, 0.0, 0.5], "label": "Fe", "properties": {"magmom": 2.368}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [0.0, 0.0, 3.990388]}, {"abc": [0.5, 0.5, 0.248991], "label": "Fe", "properties": {"magmom": 2.543}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [1.452018, 0.0, 1.987141397016]}, {"abc": [0.0, 0.0, 0.0], "label": "Ni", "properties": {"magmom": 0.677}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [0.0, 0.0, 0.0]}], "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_Fe3Ni\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.41658029\n_cell_length_b 8.41658029\n_cell_length_c 8.41658012\n_cell_angle_alpha 17.10517836\n_cell_angle_beta 17.10517836\n_cell_angle_gamma 17.10518398\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Fe3Ni\n_chemical_formula_sum 'Fe3 Ni1'\n_cell_volume 45.00076341\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 Fe Fe0 1 0.25013200 0.25013200 0.25013200 1.0\n Fe Fe1 1 0.50000000 0.50000000 0.50000000 1.0\n Fe Fe2 1 0.74986800 0.74986800 0.74986800 1.0\n Ni Ni3 1 0.00000000 0.00000000 0.00000000 1.0\n", "composition": {"Fe": 3.0, "Ni": 1.0}, "description": "", "elements": ["Fe", "Ni"], "formula": "Fe3Ni", "identifiers": {"materials_project_id": "mp-1224827"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 8.347882752409348, "energy_above_hull": 0.12037276000000041, "formation_energy_per_atom": 0.0867610825000007, "is_stable": false, "ordering": "FM", "theoretical": true, "total_magnetization": 8.0423366, "volume": 45.000763408043646}, "record_id": "mp-1224827", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 8.416580292036429, "alpha": 17.10517836272789, "b": 8.416580292036429, "beta": 17.10517836272789, "c": 8.416580118684132, "gamma": 17.10518398068727, "matrix": [[8.322986, -1.25169, 0.0], [8.322986, 1.25169, 0.0], [8.134745, 0.0, 2.159802]], "pbc": [true, true, true], "volume": 45.000763408043646}, "properties": {}, "sites": [{"abc": [0.250132, 0.250132, 0.250132], "label": "Fe", "properties": {"magmom": 2.487}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [6.198450304644, 0.0, 0.540235593864]}, {"abc": [0.5, 0.5, 0.5], "label": "Fe", "properties": {"magmom": 2.416}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [12.390358500000001, 0.0, 1.079901]}, {"abc": [0.749868, 0.749868, 0.749868], "label": "Fe", "properties": {"magmom": 2.487}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [18.582266695356, 0.0, 1.619566406136]}, {"abc": [0.0, 0.0, 0.0], "label": "Ni", "properties": {"magmom": 0.737}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [0.0, 0.0, 0.0]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Trigonal", "hall": "-R 3 2\"", "number": 166, "point_group": "-3m", "symbol": "R-3m", "symprec": 0.1, "version": "2.7.0"}}} | |
| {"cif": "# generated using pymatgen\ndata_Fe3Ni2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.50181900\n_cell_length_b 2.50181900\n_cell_length_c 18.17679900\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 Fe3Ni2\n_chemical_formula_sum 'Fe6 Ni4'\n_cell_volume 113.77037188\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 Fe Fe0 1 0.00000000 0.00000000 0.89560400 1.0\n Fe Fe1 1 0.00000000 0.00000000 0.10439600 1.0\n Fe Fe2 1 0.00000000 0.00000000 0.30129200 1.0\n Fe Fe3 1 0.00000000 0.00000000 0.50000000 1.0\n Fe Fe4 1 0.00000000 0.00000000 0.69870800 1.0\n Fe Fe5 1 0.50000000 0.50000000 0.00000000 1.0\n Ni Ni6 1 0.50000000 0.50000000 0.20288600 1.0\n Ni Ni7 1 0.50000000 0.50000000 0.40017400 1.0\n Ni Ni8 1 0.50000000 0.50000000 0.59982600 1.0\n Ni Ni9 1 0.50000000 0.50000000 0.79711400 1.0\n", "composition": {"Fe": 6.0, "Ni": 4.0}, "description": "", "elements": ["Fe", "Ni"], "formula": "Fe3Ni2", "identifiers": {"materials_project_id": "mp-1225009"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 8.317170325992278, "energy_above_hull": 0.02161789500000033, "formation_energy_per_atom": -0.03216078899999815, "is_stable": false, "ordering": "FM", "theoretical": true, "total_magnetization": 17.6999576, "volume": 113.77037187958861}, "record_id": "mp-1225009", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 2.501819, "alpha": 90.0, "b": 2.501819, "beta": 90.0, "c": 18.176799, "gamma": 90.0, "matrix": [[2.501819, 0.0, 0.0], [0.0, 2.501819, 0.0], [0.0, 0.0, 18.176799]], "pbc": [true, true, true], "volume": 113.77037187958861}, "properties": {}, "sites": [{"abc": [0.0, 0.0, 0.895604], "label": "Fe", "properties": {"magmom": 2.561}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [0.0, 0.0, 16.279213891595997]}, {"abc": [0.0, 0.0, 0.104396], "label": "Fe", "properties": {"magmom": 2.561}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [0.0, 0.0, 1.8975851084039999]}, {"abc": [0.0, 0.0, 0.301292], "label": "Fe", "properties": {"magmom": 2.627}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [0.0, 0.0, 5.476524124308]}, {"abc": [0.0, 0.0, 0.5], "label": "Fe", "properties": {"magmom": 2.633}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [0.0, 0.0, 9.0883995]}, {"abc": [0.0, 0.0, 0.698708], "label": "Fe", "properties": {"magmom": 2.627}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [0.0, 0.0, 12.700274875692]}, {"abc": [0.5, 0.5, 0.0], "label": "Fe", "properties": {"magmom": 2.472}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [1.2509095, 1.2509095, 0.0]}, {"abc": [0.5, 0.5, 0.202886], "label": "Ni", "properties": {"magmom": 0.659}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [1.2509095, 1.2509095, 3.687818041914]}, {"abc": [0.5, 0.5, 0.400174], "label": "Ni", "properties": {"magmom": 0.652}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [1.2509095, 1.2509095, 7.273882363025999]}, {"abc": [0.5, 0.5, 0.599826], "label": "Ni", "properties": {"magmom": 0.652}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [1.2509095, 1.2509095, 10.902916636973998]}, {"abc": [0.5, 0.5, 0.797114], "label": "Ni", "properties": {"magmom": 0.659}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [1.2509095, 1.2509095, 14.488980958086]}], "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_FeNi\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.55275832\n_cell_length_b 3.55275832\n_cell_length_c 3.53075869\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 FeNi\n_chemical_formula_sum 'Fe2 Ni2'\n_cell_volume 44.56555989\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 Fe Fe0 1 0.00000000 -0.00000000 -0.00000000 1.0\n Fe Fe1 1 0.50000000 0.50000000 0.00000000 1.0\n Ni Ni2 1 0.00000000 0.50000000 0.50000000 1.0\n Ni Ni3 1 0.50000000 -0.00000000 0.50000000 1.0\n", "composition": {"Fe": 2.0, "Ni": 2.0}, "description": "", "elements": ["Fe", "Ni"], "formula": "FeNi", "identifiers": {"materials_project_id": "mp-2213"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 8.535536794638531, "energy_above_hull": 0.0, "formation_energy_per_atom": -0.06722335499999943, "is_stable": true, "ordering": "Unknown", "theoretical": false, "total_magnetization": 7.0750505, "volume": 44.565559886299106}, "record_id": "mp-2213", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 3.55275832, "alpha": 90.0, "b": 3.55275832, "beta": 90.0, "c": 3.53075869, "gamma": 90.0, "matrix": [[3.55275832, 0.0, 0.0], [0.0, 3.55275832, 0.0], [-0.0, -0.0, 3.53075869]], "pbc": [true, true, true], "volume": 44.565559886299106}, "properties": {}, "sites": [{"abc": [0.0, -0.0, -0.0], "label": "Fe", "properties": {}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [0.0, 0.0, 0.0]}, {"abc": [0.5, 0.5, 0.0], "label": "Fe", "properties": {}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [1.77637916, 1.77637916, 0.0]}, {"abc": [0.0, 0.5, 0.5], "label": "Ni", "properties": {}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [0.0, 1.77637916, 1.765379345]}, {"abc": [0.5, -0.0, 0.5], "label": "Ni", "properties": {}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [1.77637916, 0.0, 1.765379345]}], "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_FeNi\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.44757272\n_cell_length_b 2.44757272\n_cell_length_c 3.94928800\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 108.09436768\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural FeNi\n_chemical_formula_sum 'Fe1 Ni1'\n_cell_volume 22.48864428\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 Fe Fe0 1 0.00000000 0.00000000 0.00000000 1.0\n Ni Ni1 1 0.50000000 0.50000000 0.50000000 1.0\n", "composition": {"Fe": 1.0, "Ni": 1.0}, "description": "", "elements": ["Fe", "Ni"], "formula": "FeNi", "identifiers": {"materials_project_id": "mp-1224965"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 8.457401244959666, "energy_above_hull": 0.08323196499999952, "formation_energy_per_atom": 0.01600861000000009, "is_stable": false, "ordering": "FM", "theoretical": true, "total_magnetization": 3.2573547, "volume": 22.488644275324734}, "record_id": "mp-1224965", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 2.4475727212076865, "alpha": 90.0, "b": 2.4475727212076865, "beta": 90.0, "c": 3.949288, "gamma": 108.09436767950778, "matrix": [[1.437016, -1.981312, 0.0], [1.437016, 1.981312, 0.0], [0.0, 0.0, 3.949288]], "pbc": [true, true, true], "volume": 22.488644275324734}, "properties": {}, "sites": [{"abc": [0.0, 0.0, 0.0], "label": "Fe", "properties": {"magmom": 2.627}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [0.0, 0.0, 0.0]}, {"abc": [0.5, 0.5, 0.5], "label": "Ni", "properties": {"magmom": 0.709}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [1.437016, 0.0, 1.974644]}], "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_FeNi\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.37954061\n_cell_length_b 4.37954061\n_cell_length_c 4.37953994\n_cell_angle_alpha 33.38430663\n_cell_angle_beta 33.38430663\n_cell_angle_gamma 33.38429101\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural FeNi\n_chemical_formula_sum 'Fe1 Ni1'\n_cell_volume 22.64792889\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 Fe Fe0 1 0.00000000 0.00000000 0.00000000 1.0\n Ni Ni1 1 0.50000000 0.50000000 0.50000000 1.0\n", "composition": {"Fe": 1.0, "Ni": 1.0}, "description": "", "elements": ["Fe", "Ni"], "formula": "FeNi", "identifiers": {"materials_project_id": "mp-1224976"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 8.397919694472863, "energy_above_hull": 0.06864735499999952, "formation_energy_per_atom": 0.0014240000000000919, "is_stable": false, "ordering": "FM", "theoretical": true, "total_magnetization": 3.1659732, "volume": 22.647928893243012}, "record_id": "mp-1224976", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 4.379540611371128, "alpha": 33.38430662979287, "b": 4.379540611371128, "beta": 33.38430662979287, "c": 4.3795399375117015, "gamma": 33.38429100528237, "matrix": [[4.194995, -1.257932, 0.0], [4.194995, 1.257932, 0.0], [3.817784, 0.0, 2.145902]], "pbc": [true, true, true], "volume": 22.647928893243012}, "properties": {}, "sites": [{"abc": [0.0, 0.0, 0.0], "label": "Fe", "properties": {"magmom": 2.524}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [0.0, 0.0, 0.0]}, {"abc": [0.5, 0.5, 0.5], "label": "Ni", "properties": {"magmom": 0.71}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [6.103886999999999, 0.0, 1.072951]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Trigonal", "hall": "-R 3 2\"", "number": 166, "point_group": "-3m", "symbol": "R-3m", "symprec": 0.1, "version": "2.7.0"}}} | |
| {"cif": "# generated using pymatgen\ndata_FeNi2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.63166114\n_cell_length_b 4.63166114\n_cell_length_c 4.63166114\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 FeNi2\n_chemical_formula_sum 'Fe2 Ni4'\n_cell_volume 70.25792782\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 Fe Fe0 1 0.25000000 0.25000000 0.25000000 1.0\n Fe Fe1 1 0.00000000 0.00000000 0.00000000 1.0\n Ni Ni2 1 0.62500000 0.62500000 0.12500000 1.0\n Ni Ni3 1 0.62500000 0.12500000 0.62500000 1.0\n Ni Ni4 1 0.12500000 0.62500000 0.62500000 1.0\n Ni Ni5 1 0.62500000 0.62500000 0.62500000 1.0\n", "composition": {"Fe": 2.0, "Ni": 4.0}, "description": "", "elements": ["Fe", "Ni"], "formula": "FeNi2", "identifiers": {"materials_project_id": "mp-1072076"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 8.188632395218688, "energy_above_hull": 0.18584447666666737, "formation_energy_per_atom": 0.10359712166666786, "is_stable": false, "ordering": "FM", "theoretical": true, "total_magnetization": 7.8982488, "volume": 70.25792781888661}, "record_id": "mp-1072076", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 4.631661139643313, "alpha": 59.99999999999999, "b": 4.631661139643313, "beta": 59.99999999999999, "c": 4.631661139643313, "gamma": 59.99999999999999, "matrix": [[0.0, 3.275079, 3.275079], [3.275079, 0.0, 3.275079], [3.275079, 3.275079, 0.0]], "pbc": [true, true, true], "volume": 70.25792781888661}, "properties": {}, "sites": [{"abc": [0.25, 0.25, 0.25], "label": "Fe", "properties": {"magmom": 2.934}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [1.6375395, 1.6375395, 1.6375395]}, {"abc": [0.0, 0.0, 0.0], "label": "Fe", "properties": {"magmom": 2.934}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [0.0, 0.0, 0.0]}, {"abc": [0.625, 0.625, 0.125], "label": "Ni", "properties": {"magmom": 0.581}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [2.4563092499999994, 2.4563092499999994, 4.093848749999999]}, {"abc": [0.625, 0.125, 0.625], "label": "Ni", "properties": {"magmom": 0.581}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [2.4563092499999994, 4.093848749999999, 2.4563092499999994]}, {"abc": [0.125, 0.625, 0.625], "label": "Ni", "properties": {"magmom": 0.581}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [4.093848749999999, 2.4563092499999994, 2.4563092499999994]}, {"abc": [0.625, 0.625, 0.625], "label": "Ni", "properties": {"magmom": 0.581}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [4.093848749999999, 4.093848749999999, 4.093848749999999]}], "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_FeNi3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.51033287\n_cell_length_b 3.51046389\n_cell_length_c 3.51045369\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 FeNi3\n_chemical_formula_sum 'Fe1 Ni3'\n_cell_volume 43.25895848\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 Fe Fe0 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 0.50000000 -0.00000000 1.0\n Ni Ni3 1 0.50000000 0.00000000 0.50000000 1.0\n", "composition": {"Fe": 1.0, "Ni": 3.0}, "description": "", "elements": ["Fe", "Ni"], "formula": "FeNi3", "identifiers": {"materials_project_id": "mp-1418"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 8.902684419596113, "energy_above_hull": 0.0, "formation_energy_per_atom": -0.08975935499999999, "is_stable": true, "ordering": "Unknown", "theoretical": false, "total_magnetization": 5.2755722, "volume": 43.25895847991391}, "record_id": "mp-1418", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 3.51033287, "alpha": 90.0, "b": 3.51046389, "beta": 90.0, "c": 3.51045369, "gamma": 90.0, "matrix": [[3.51033287, 0.0, 0.0], [0.0, 3.51046389, 0.0], [0.0, 0.0, 3.51045369]], "pbc": [true, true, true], "volume": 43.25895847991391}, "properties": {}, "sites": [{"abc": [-0.0, -0.0, -0.0], "label": "Fe", "properties": {}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [0.0, 0.0, 0.0]}, {"abc": [-0.0, 0.5, 0.5], "label": "Ni", "properties": {}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [0.0, 1.755231945, 1.755226845]}, {"abc": [0.5, 0.5, -0.0], "label": "Ni", "properties": {}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [1.755166435, 1.755231945, 0.0]}, {"abc": [0.5, 0.0, 0.5], "label": "Ni", "properties": {}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [1.755166435, 0.0, 1.755226845]}], "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_FeNi3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.94617891\n_cell_length_b 3.94617891\n_cell_length_c 3.94617891\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 FeNi3\n_chemical_formula_sum 'Fe1 Ni3'\n_cell_volume 43.45255492\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 Fe Fe0 1 -0.00000000 -0.00000000 0.00000000 1.0\n Ni Ni1 1 0.75000000 0.75000000 0.75000000 1.0\n Ni Ni2 1 0.25000000 0.25000000 0.25000000 1.0\n Ni Ni3 1 0.50000000 0.50000000 0.50000000 1.0\n", "composition": {"Fe": 1.0, "Ni": 3.0}, "description": "", "elements": ["Fe", "Ni"], "formula": "FeNi3", "identifiers": {"materials_project_id": "mp-1007854"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 8.863019824054453, "energy_above_hull": 0.139506990000001, "formation_energy_per_atom": 0.04974763500000101, "is_stable": false, "ordering": "FM", "theoretical": true, "total_magnetization": 4.7211877, "volume": 43.4525549205991}, "record_id": "mp-1007854", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 3.9461789141912504, "alpha": 59.99999999999999, "b": 3.9461789141912504, "beta": 59.99999999999999, "c": 3.9461789141912504, "gamma": 59.99999999999999, "matrix": [[-0.0, 2.79036987, 2.79036987], [2.79036987, 0.0, 2.79036987], [2.79036987, 2.79036987, 0.0]], "pbc": [true, true, true], "volume": 43.4525549205991}, "properties": {}, "sites": [{"abc": [-0.0, -0.0, 0.0], "label": "Fe", "properties": {"magmom": 3.104}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [0.0, 0.0, 0.0]}, {"abc": [0.75, 0.75, 0.75], "label": "Ni", "properties": {"magmom": 0.748}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [4.185554805000001, 4.185554805000001, 4.185554805000001]}, {"abc": [0.25, 0.25, 0.25], "label": "Ni", "properties": {"magmom": 0.748}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [1.395184935, 1.395184935, 1.395184935]}, {"abc": [0.5, 0.5, 0.5], "label": "Ni", "properties": {"magmom": 0.363}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [2.79036987, 2.79036987, 2.79036987]}], "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_FeNi3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.33279830\n_cell_length_b 4.33279830\n_cell_length_c 4.33279830\n_cell_angle_alpha 131.86473251\n_cell_angle_beta 131.86473251\n_cell_angle_gamma 70.44275125\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural FeNi3\n_chemical_formula_sum 'Fe1 Ni3'\n_cell_volume 44.20546592\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 Fe Fe0 1 0.00000000 0.00000000 0.00000000 1.0\n Ni Ni1 1 0.50000000 0.50000000 0.00000000 1.0\n Ni Ni2 1 0.75000000 0.25000000 0.50000000 1.0\n Ni Ni3 1 0.25000000 0.75000000 0.50000000 1.0\n", "composition": {"Fe": 1.0, "Ni": 3.0}, "description": "", "elements": ["Fe", "Ni"], "formula": "FeNi3", "identifiers": {"materials_project_id": "mp-1007855"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 8.712064167612578, "energy_above_hull": 0.01703252250000009, "formation_energy_per_atom": -0.0727268324999999, "is_stable": false, "ordering": "FM", "theoretical": true, "total_magnetization": 4.4393089, "volume": 44.20546592147309}, "record_id": "mp-1007855", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 4.3327982989456135, "alpha": 131.8647325136606, "b": 4.3327982989456135, "beta": 131.8647325136606, "c": 4.3327982989456135, "gamma": 70.44275124951768, "matrix": [[-1.766979, 1.766979, 3.539592], [1.766979, -1.766979, 3.539592], [1.766979, 1.766979, -3.539592]], "pbc": [true, true, true], "volume": 44.20546592147309}, "properties": {}, "sites": [{"abc": [0.0, 0.0, 0.0], "label": "Fe", "properties": {"magmom": 2.81}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [0.0, 0.0, 0.0]}, {"abc": [0.5, 0.5, 0.0], "label": "Ni", "properties": {"magmom": 0.562}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [0.0, 0.0, 3.539592]}, {"abc": [0.75, 0.25, 0.5], "label": "Ni", "properties": {"magmom": 0.612}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [0.0, 1.766979, 1.769796]}, {"abc": [0.25, 0.75, 0.5], "label": "Ni", "properties": {"magmom": 0.612}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [1.766979, 0.0, 1.769796]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Tetragonal", "hall": "-I 4 2", "number": 139, "point_group": "4/mmm", "symbol": "I4/mmm", "symprec": 0.1, "version": "2.7.0"}}} | |
| {"cif": "# generated using pymatgen\ndata_FeNi3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.03321986\n_cell_length_b 4.31292821\n_cell_length_c 4.96867620\n_cell_angle_alpha 90.00008499\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural FeNi3\n_chemical_formula_sum 'Fe2 Ni6'\n_cell_volume 86.43006144\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 Fe Fe0 1 0.50000000 0.33274881 0.49996651 1.0\n Fe Fe1 1 0.00000000 0.66725796 0.00003326 1.0\n Ni Ni2 1 0.00000000 0.67233105 0.49995637 1.0\n Ni Ni3 1 0.50000000 0.32763914 0.00004412 1.0\n Ni Ni4 1 0.50000000 0.83213851 0.74651633 1.0\n Ni Ni5 1 -0.00000000 0.16786318 0.24666503 1.0\n Ni Ni6 1 -0.00000000 0.16787361 0.75333525 1.0\n Ni Ni7 1 0.50000000 0.83214873 0.25348314 1.0\n", "composition": {"Fe": 2.0, "Ni": 6.0}, "description": "", "elements": ["Fe", "Ni"], "formula": "FeNi3", "identifiers": {"materials_project_id": "mp-1079337"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 8.911733932577512, "energy_above_hull": 0.035294448750001095, "formation_energy_per_atom": -0.05446490624999889, "is_stable": false, "ordering": "Unknown", "theoretical": true, "total_magnetization": 10.150113, "volume": 86.43006144051193}, "record_id": "mp-1079337", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 4.03321986, "alpha": 90.00008498692337, "b": 4.312928210001015, "beta": 90.0, "c": 4.968676200001578, "gamma": 90.0, "matrix": [[0.0, 4.03321986, 0.0], [-2.96e-06, 0.0, 4.31292821], [4.9686762, 0.0, -3.96e-06]], "pbc": [true, true, true], "volume": 86.43006144051193}, "properties": {}, "sites": [{"abc": [0.5, 0.33274881, 0.49996651], "label": "Fe", "properties": {}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [2.484170714097584, 2.01660993, 1.4351197496255506]}, {"abc": [0.0, 0.66725796, 3.326e-05], "label": "Fe", "properties": {}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [0.0001632830868504, 0.0, 2.8778356788993418]}, {"abc": [0.0, 0.67233105, 0.49995637], "label": "Ni", "properties": {}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [2.484119326557486, 0.0, 2.8997135721766956]}, {"abc": [0.5, 0.32763914, 4.412e-05], "label": "Ni", "properties": {}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [0.00021824818208959998, 2.01660993, 1.4130840894314243]}, {"abc": [0.5, 0.83213851, 0.74651633], "label": "Ni", "properties": {}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [3.709195458652356, 2.01660993, 3.5889506982017005]}, {"abc": [-0.0, 0.16786318, 0.24666503], "label": "Ni", "properties": {}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [1.2255981670582734, 0.0, 0.723980867648789]}, {"abc": [-0.0, 0.16787361, 0.75333525], "label": "Ni", "properties": {}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [3.743078430390164, 0.0, 0.7240238450759482]}, {"abc": [0.5, 0.83214873, 0.25348314], "label": "Ni", "properties": {}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [1.259473181659027, 2.01660993, 3.588996728739439]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Orthorhombic", "hall": "P 2 2ab -1ab", "number": 59, "point_group": "mmm", "symbol": "Pmmn", "symprec": 0.1, "version": "2.7.0"}}} | |
| {"cif": "# generated using pymatgen\ndata_FeNi3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.29843659\n_cell_length_b 8.29843659\n_cell_length_c 8.29843633\n_cell_angle_alpha 17.31817971\n_cell_angle_beta 17.31817971\n_cell_angle_gamma 17.31818027\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural FeNi3\n_chemical_formula_sum 'Fe1 Ni3'\n_cell_volume 44.18814663\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 Fe Fe0 1 0.00000000 0.00000000 0.00000000 1.0\n Ni Ni1 1 0.25031000 0.25031000 0.25031000 1.0\n Ni Ni2 1 0.50000000 0.50000000 0.50000000 1.0\n Ni Ni3 1 0.74969000 0.74969000 0.74969000 1.0\n", "composition": {"Fe": 1.0, "Ni": 3.0}, "description": "", "elements": ["Fe", "Ni"], "formula": "FeNi3", "identifiers": {"materials_project_id": "mp-1225078"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 8.71547881042446, "energy_above_hull": 0.07870095999999993, "formation_energy_per_atom": -0.011058395000000054, "is_stable": false, "ordering": "FM", "theoretical": true, "total_magnetization": 4.2694051, "volume": 44.1881466347491}, "record_id": "mp-1225078", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 8.298436593885924, "alpha": 17.318179708912474, "b": 8.298436593885924, "beta": 17.318179708912474, "c": 8.298436334518026, "gamma": 17.31818026554284, "matrix": [[8.203848, -1.249371, 0.0], [8.203848, 1.249371, 0.0], [8.01358, 0.0, 2.155593]], "pbc": [true, true, true], "volume": 44.1881466347491}, "properties": {}, "sites": [{"abc": [0.0, 0.0, 0.0], "label": "Fe", "properties": {"magmom": 2.511}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [0.0, 0.0, 0.0]}, {"abc": [0.25031, 0.25031, 0.25031], "label": "Ni", "properties": {"magmom": 0.66}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [6.11288959556, 0.0, 0.5395664838299999]}, {"abc": [0.5, 0.5, 0.5], "label": "Ni", "properties": {"magmom": 0.577}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [12.210638, 0.0, 1.0777965]}, {"abc": [0.74969, 0.74969, 0.74969], "label": "Ni", "properties": {"magmom": 0.66}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [18.30838640444, 0.0, 1.61602651617]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Trigonal", "hall": "-R 3 2\"", "number": 166, "point_group": "-3m", "symbol": "R-3m", "symprec": 0.1, "version": "2.7.0"}}} | |
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