Buckets:
| {"cif": "# generated using pymatgen\ndata_Cr2Ni\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.64075312\n_cell_length_b 4.64075312\n_cell_length_c 4.64075312\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 Cr2Ni\n_chemical_formula_sum 'Cr4 Ni2'\n_cell_volume 70.67249076\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 Cr Cr0 1 0.62500000 0.62500000 0.12500000 1.0\n Cr Cr1 1 0.62500000 0.12500000 0.62500000 1.0\n Cr Cr2 1 0.12500000 0.62500000 0.62500000 1.0\n Cr Cr3 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": {"Cr": 4.0, "Ni": 2.0}, "description": "", "elements": ["Cr", "Ni"], "formula": "Cr2Ni", "identifiers": {"materials_project_id": "mp-1077252"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 7.645005626140602, "energy_above_hull": 0.27875750499999974, "formation_energy_per_atom": 0.2787575050000015, "is_stable": false, "ordering": "NM", "theoretical": true, "total_magnetization": 0.0025725, "volume": 70.6724907636381}, "record_id": "mp-1077252", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 4.640753118635811, "alpha": 60.00000000000001, "b": 4.640753118635811, "beta": 60.00000000000001, "c": 4.640753118635811, "gamma": 60.00000000000001, "matrix": [[0.0, 3.281508, 3.281508], [3.281508, 0.0, 3.281508], [3.281508, 3.281508, 0.0]], "pbc": [true, true, true], "volume": 70.6724907636381}, "properties": {}, "sites": [{"abc": [0.625, 0.625, 0.125], "label": "Cr", "properties": {"magmom": -0.0}, "species": [{"element": "Cr", "occu": 1.0}], "xyz": [2.461131, 2.461131, 4.101885]}, {"abc": [0.625, 0.125, 0.625], "label": "Cr", "properties": {"magmom": -0.0}, "species": [{"element": "Cr", "occu": 1.0}], "xyz": [2.461131, 4.101885, 2.461131]}, {"abc": [0.125, 0.625, 0.625], "label": "Cr", "properties": {"magmom": -0.0}, "species": [{"element": "Cr", "occu": 1.0}], "xyz": [4.101885, 2.461131, 2.461131]}, {"abc": [0.625, 0.625, 0.625], "label": "Cr", "properties": {"magmom": -0.0}, "species": [{"element": "Cr", "occu": 1.0}], "xyz": [4.101885, 4.101885, 4.101885]}, {"abc": [0.25, 0.25, 0.25], "label": "Ni", "properties": {"magmom": -0.0}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [1.640754, 1.640754, 1.640754]}, {"abc": [0.0, 0.0, 0.0], "label": "Ni", "properties": {"magmom": -0.0}, "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_Cr3Ni\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.07284031\n_cell_length_b 4.07284031\n_cell_length_c 4.07284031\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 Cr3Ni\n_chemical_formula_sum 'Cr3 Ni1'\n_cell_volume 47.77240973\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 Cr Cr0 1 0.25000000 0.25000000 0.25000000 1.0\n Cr Cr1 1 0.75000000 0.75000000 0.75000000 1.0\n Cr Cr2 1 0.50000000 0.50000000 0.50000000 1.0\n Ni Ni3 1 0.00000000 0.00000000 0.00000000 1.0\n", "composition": {"Cr": 3.0, "Ni": 1.0}, "description": "", "elements": ["Cr", "Ni"], "formula": "Cr3Ni", "identifiers": {"materials_project_id": "mp-1008275"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 7.462201556424319, "energy_above_hull": 0.1761669437499993, "formation_energy_per_atom": 0.1761669437499993, "is_stable": false, "ordering": "FiM", "theoretical": true, "total_magnetization": 3.5558585, "volume": 47.77240972876931}, "record_id": "mp-1008275", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 4.072840307325834, "alpha": 59.99999999999999, "b": 4.072840307325834, "beta": 59.99999999999999, "c": 4.072840307325834, "gamma": 59.99999999999999, "matrix": [[2.879933, 2.879933, 0.0], [2.879933, 0.0, -2.879933], [0.0, 2.879933, -2.879933]], "pbc": [true, true, true], "volume": 47.77240972876931}, "properties": {}, "sites": [{"abc": [0.25, 0.25, 0.25], "label": "Cr", "properties": {"magmom": 1.953}, "species": [{"element": "Cr", "occu": 1.0}], "xyz": [1.4399665, 1.4399665, -1.4399665]}, {"abc": [0.75, 0.75, 0.75], "label": "Cr", "properties": {"magmom": 1.953}, "species": [{"element": "Cr", "occu": 1.0}], "xyz": [4.3198995, 4.3198995, -4.3198995]}, {"abc": [0.5, 0.5, 0.5], "label": "Cr", "properties": {"magmom": -1.178}, "species": [{"element": "Cr", "occu": 1.0}], "xyz": [2.879933, 2.879933, -2.879933]}, {"abc": [0.0, 0.0, 0.0], "label": "Ni", "properties": {"magmom": 0.679}, "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_Cr3Ni\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.56927100\n_cell_length_b 3.56927100\n_cell_length_c 3.56927100\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 Cr3Ni\n_chemical_formula_sum 'Cr3 Ni1'\n_cell_volume 45.47142560\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 Cr Cr0 1 0.00000000 0.50000000 0.50000000 1.0\n Cr Cr1 1 0.50000000 0.50000000 0.00000000 1.0\n Cr Cr2 1 0.50000000 0.00000000 0.50000000 1.0\n Ni Ni3 1 0.00000000 0.00000000 0.00000000 1.0\n", "composition": {"Cr": 3.0, "Ni": 1.0}, "description": "", "elements": ["Cr", "Ni"], "formula": "Cr3Ni", "identifiers": {"materials_project_id": "mp-1008278"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 7.839810288925787, "energy_above_hull": 0.15726529125000077, "formation_energy_per_atom": 0.15726529125000077, "is_stable": false, "ordering": "NM", "theoretical": true, "total_magnetization": 0.006501, "volume": 45.471425595045694}, "record_id": "mp-1008278", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 3.569271, "alpha": 90.0, "b": 3.569271, "beta": 90.0, "c": 3.569271, "gamma": 90.0, "matrix": [[3.569271, 0.0, 0.0], [0.0, 3.569271, 0.0], [0.0, 0.0, 3.569271]], "pbc": [true, true, true], "volume": 45.471425595045694}, "properties": {}, "sites": [{"abc": [0.0, 0.5, 0.5], "label": "Cr", "properties": {"magmom": -0.001}, "species": [{"element": "Cr", "occu": 1.0}], "xyz": [0.0, 1.7846355, 1.7846355]}, {"abc": [0.5, 0.5, 0.0], "label": "Cr", "properties": {"magmom": -0.001}, "species": [{"element": "Cr", "occu": 1.0}], "xyz": [1.7846355, 1.7846355, 0.0]}, {"abc": [0.5, 0.0, 0.5], "label": "Cr", "properties": {"magmom": -0.001}, "species": [{"element": "Cr", "occu": 1.0}], "xyz": [1.7846355, 0.0, 1.7846355]}, {"abc": [0.0, 0.0, 0.0], "label": "Ni", "properties": {"magmom": -0.003}, "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_Cr3Ni\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.38614190\n_cell_length_b 4.38614190\n_cell_length_c 4.38614190\n_cell_angle_alpha 131.68690494\n_cell_angle_beta 131.68690494\n_cell_angle_gamma 70.72397827\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Cr3Ni\n_chemical_formula_sum 'Cr3 Ni1'\n_cell_volume 46.09732851\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 Cr Cr0 1 0.50000000 0.50000000 0.00000000 1.0\n Cr Cr1 1 0.75000000 0.25000000 0.50000000 1.0\n Cr Cr2 1 0.25000000 0.75000000 0.50000000 1.0\n Ni Ni3 1 0.00000000 0.00000000 0.00000000 1.0\n", "composition": {"Cr": 3.0, "Ni": 1.0}, "description": "", "elements": ["Cr", "Ni"], "formula": "Cr3Ni", "identifiers": {"materials_project_id": "mp-1008284"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 7.733362468594555, "energy_above_hull": 0.19039660125000069, "formation_energy_per_atom": 0.19039660125000069, "is_stable": false, "ordering": "FiM", "theoretical": true, "total_magnetization": 0.6168788, "volume": 46.097328513938116}, "record_id": "mp-1008284", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 4.386141897184016, "alpha": 131.68690493834524, "b": 4.386141897184016, "beta": 131.68690493834524, "c": 4.386141897184016, "gamma": 70.72397826750637, "matrix": [[-1.794946, 1.794946, 3.576951], [1.794946, -1.794946, 3.576951], [1.794946, 1.794946, -3.576951]], "pbc": [true, true, true], "volume": 46.097328513938116}, "properties": {}, "sites": [{"abc": [0.5, 0.5, 0.0], "label": "Cr", "properties": {"magmom": 0.764}, "species": [{"element": "Cr", "occu": 1.0}], "xyz": [0.0, 0.0, 3.576951]}, {"abc": [0.75, 0.25, 0.5], "label": "Cr", "properties": {"magmom": -0.145}, "species": [{"element": "Cr", "occu": 1.0}], "xyz": [-1.1102230246251565e-16, 1.794946, 1.7884755]}, {"abc": [0.25, 0.75, 0.5], "label": "Cr", "properties": {"magmom": -0.145}, "species": [{"element": "Cr", "occu": 1.0}], "xyz": [1.794946, -1.1102230246251565e-16, 1.7884755]}, {"abc": [0.0, 0.0, 0.0], "label": "Ni", "properties": {"magmom": 0.121}, "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_Cr4Ni\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 10.23766373\n_cell_length_b 10.15223912\n_cell_length_c 2.43674290\n_cell_angle_alpha 85.13514546\n_cell_angle_beta 81.14587164\n_cell_angle_gamma 13.71898290\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Cr4Ni\n_chemical_formula_sum 'Cr4 Ni1'\n_cell_volume 57.03960423\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 Cr Cr0 1 0.40108100 0.40108100 0.59891900 1.0\n Cr Cr1 1 0.80074600 0.80074600 0.19925400 1.0\n Cr Cr2 1 0.19925400 0.19925400 0.80074600 1.0\n Cr Cr3 1 0.59891900 0.59891900 0.40108100 1.0\n Ni Ni4 1 0.00000000 0.00000000 0.00000000 1.0\n", "composition": {"Cr": 4.0, "Ni": 1.0}, "description": "", "elements": ["Cr", "Ni"], "formula": "Cr4Ni", "identifiers": {"materials_project_id": "mp-1226243"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 7.763533981511818, "energy_above_hull": 0.09597814100000157, "formation_energy_per_atom": 0.0959781410000005, "is_stable": false, "ordering": "NM", "theoretical": true, "total_magnetization": 0.0005465, "volume": 57.03960422768707}, "record_id": "mp-1226243", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 10.237663734250553, "alpha": 85.13514545503388, "b": 10.152239116085573, "beta": 81.14587164431869, "c": 2.4367429032191725, "gamma": 13.718982900647417, "matrix": [[0.0, 1.95953, 10.048383], [1.448433, 0.0, 10.048383], [1.448433, 1.95953, 0.0]], "pbc": [true, true, true], "volume": 57.03960422768707}, "properties": {}, "sites": [{"abc": [0.401081, 0.401081, 0.598919], "label": "Cr", "properties": {"magmom": -0.0}, "species": [{"element": "Cr", "occu": 1.0}], "xyz": [1.448433, 1.95953, 8.060431004046]}, {"abc": [0.800746, 0.800746, 0.199254], "label": "Cr", "properties": {"magmom": 0.0}, "species": [{"element": "Cr", "occu": 1.0}], "xyz": [1.448433, 1.95953, 16.092404987435998]}, {"abc": [0.199254, 0.199254, 0.800746], "label": "Cr", "properties": {"magmom": 0.0}, "species": [{"element": "Cr", "occu": 1.0}], "xyz": [1.448433, 1.95953, 4.004361012564]}, {"abc": [0.598919, 0.598919, 0.401081], "label": "Cr", "properties": {"magmom": -0.0}, "species": [{"element": "Cr", "occu": 1.0}], "xyz": [1.448433, 1.95953, 12.036334995953998]}, {"abc": [0.0, 0.0, 0.0], "label": "Ni", "properties": {"magmom": -0.0}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [0.0, 0.0, 0.0]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Orthorhombic", "hall": "-F 2 2", "number": 69, "point_group": "mmm", "symbol": "Fmmm", "symprec": 0.1, "version": "2.7.0"}}} | |
| {"cif": "# generated using pymatgen\ndata_CrNi\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.89359400\n_cell_length_b 2.89359400\n_cell_length_c 2.89359400\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 CrNi\n_chemical_formula_sum 'Cr1 Ni1'\n_cell_volume 24.22773338\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 Cr Cr0 1 0.50000000 0.50000000 0.50000000 1.0\n Ni Ni1 1 0.00000000 0.00000000 0.00000000 1.0\n", "composition": {"Cr": 1.0, "Ni": 1.0}, "description": "", "elements": ["Cr", "Ni"], "formula": "CrNi", "identifiers": {"materials_project_id": "mp-1226196"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 7.5865222885119294, "energy_above_hull": 0.2705856375, "formation_energy_per_atom": 0.2705856375, "is_stable": false, "ordering": "FM", "theoretical": true, "total_magnetization": 2.9729158, "volume": 24.227733377591232}, "record_id": "mp-1226196", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 2.893594, "alpha": 90.0, "b": 2.893594, "beta": 90.0, "c": 2.893594, "gamma": 90.0, "matrix": [[2.893594, 0.0, 0.0], [0.0, 2.893594, 0.0], [0.0, 0.0, 2.893594]], "pbc": [true, true, true], "volume": 24.227733377591232}, "properties": {}, "sites": [{"abc": [0.5, 0.5, 0.5], "label": "Cr", "properties": {"magmom": 2.376}, "species": [{"element": "Cr", "occu": 1.0}], "xyz": [1.446797, 1.446797, 1.446797]}, {"abc": [0.0, 0.0, 0.0], "label": "Ni", "properties": {"magmom": 0.451}, "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_CrNi\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.38967932\n_cell_length_b 4.38967932\n_cell_length_c 4.38967937\n_cell_angle_alpha 32.93892350\n_cell_angle_beta 32.93892350\n_cell_angle_gamma 32.93892929\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CrNi\n_chemical_formula_sum 'Cr1 Ni1'\n_cell_volume 22.25325494\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 Cr Cr0 1 0.00000000 0.00000000 0.00000000 1.0\n Ni Ni1 1 0.50000000 0.50000000 0.50000000 1.0\n", "composition": {"Cr": 1.0, "Ni": 1.0}, "description": "", "elements": ["Cr", "Ni"], "formula": "CrNi", "identifiers": {"materials_project_id": "mp-1226232"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 8.259656385388215, "energy_above_hull": 0.1656473475000002, "formation_energy_per_atom": 0.1656473475000002, "is_stable": false, "ordering": "NM", "theoretical": true, "total_magnetization": 0.0050798, "volume": 22.253254941014262}, "record_id": "mp-1226232", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 4.389679317179559, "alpha": 32.938923497447725, "b": 4.389679317179559, "beta": 32.938923497447725, "c": 4.38967936894678, "gamma": 32.93892929280629, "matrix": [[4.209575, -1.244493, 0.0], [4.209575, 1.244493, 0.0], [3.841661, 0.0, 2.123894]], "pbc": [true, true, true], "volume": 22.253254941014262}, "properties": {}, "sites": [{"abc": [0.0, 0.0, 0.0], "label": "Cr", "properties": {"magmom": -0.002}, "species": [{"element": "Cr", "occu": 1.0}], "xyz": [0.0, 0.0, 0.0]}, {"abc": [0.5, 0.5, 0.5], "label": "Ni", "properties": {"magmom": -0.002}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [6.1304055, 0.0, 1.061947]}], "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_CrNi2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.25825447\n_cell_length_b 4.25825447\n_cell_length_c 4.25825447\n_cell_angle_alpha 146.58242331\n_cell_angle_beta 130.98992345\n_cell_angle_gamma 60.61962990\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CrNi2\n_chemical_formula_sum 'Cr1 Ni2'\n_cell_volume 31.79662119\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 Cr Cr0 1 -0.00000000 -0.00000000 0.00000000 1.0\n Ni Ni1 1 0.66655583 0.66655583 -0.00000000 1.0\n Ni Ni2 1 0.33344417 0.33344417 0.00000000 1.0\n", "composition": {"Cr": 1.0, "Ni": 2.0}, "description": "", "elements": ["Cr", "Ni"], "formula": "CrNi2", "identifiers": {"materials_project_id": "mp-784631"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 8.84581167748185, "energy_above_hull": 0.11159117333333235, "formation_energy_per_atom": 0.11159117333333295, "is_stable": false, "ordering": "FM", "theoretical": true, "total_magnetization": 0.4049827, "volume": 31.7966211933915}, "record_id": "mp-784631", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 4.25825447028259, "alpha": 146.58242331361123, "b": 4.25825447028259, "beta": 130.98992345481966, "c": 4.25825447028259, "gamma": 60.619629903721616, "matrix": [[-1.22427981, 1.76621008, 3.67618988], [1.22427981, -1.76621008, 3.67618988], [1.22427981, 1.76621008, -3.67618988]], "pbc": [true, true, true], "volume": 31.796621193391495}, "properties": {}, "sites": [{"abc": [-0.0, -0.0, 0.0], "label": "Cr", "properties": {"magmom": 0.437}, "species": [{"element": "Cr", "occu": 1.0}], "xyz": [0.0, 0.0, 0.0]}, {"abc": [0.66655583, 0.66655583, -0.0], "label": "Ni", "properties": {"magmom": -0.008}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [0.0, 0.0, 4.900771593402]}, {"abc": [0.33344417, 0.33344417, 0.0], "label": "Ni", "properties": {"magmom": -0.008}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [0.0, 0.0, 2.451608166597999]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Orthorhombic", "hall": "-I 2 2", "number": 71, "point_group": "mmm", "symbol": "Immm", "symprec": 0.1, "version": "2.7.0"}}} | |
| {"cif": "# generated using pymatgen\ndata_CrNi2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.68912064\n_cell_length_b 4.68912064\n_cell_length_c 4.68912064\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 CrNi2\n_chemical_formula_sum 'Cr2 Ni4'\n_cell_volume 72.90531991\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 Cr Cr0 1 0.25000000 0.25000000 0.25000000 1.0\n Cr Cr1 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": {"Cr": 2.0, "Ni": 4.0}, "description": "", "elements": ["Cr", "Ni"], "formula": "CrNi2", "identifiers": {"materials_project_id": "mp-1077077"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 7.71595058894869, "energy_above_hull": 0.2086771933333349, "formation_energy_per_atom": 0.20867719333333432, "is_stable": false, "ordering": "FM", "theoretical": true, "total_magnetization": 8.1697225, "volume": 72.90531991218789}, "record_id": "mp-1077077", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 4.689120636682532, "alpha": 59.99999999999999, "b": 4.689120636682532, "beta": 59.99999999999999, "c": 4.689120636682532, "gamma": 59.99999999999999, "matrix": [[0.0, 3.315709, 3.315709], [3.315709, 0.0, 3.315709], [3.315709, 3.315709, 0.0]], "pbc": [true, true, true], "volume": 72.90531991218789}, "properties": {}, "sites": [{"abc": [0.25, 0.25, 0.25], "label": "Cr", "properties": {"magmom": 2.807}, "species": [{"element": "Cr", "occu": 1.0}], "xyz": [1.6578545, 1.6578545, 1.6578545]}, {"abc": [0.0, 0.0, 0.0], "label": "Cr", "properties": {"magmom": 2.807}, "species": [{"element": "Cr", "occu": 1.0}], "xyz": [0.0, 0.0, 0.0]}, {"abc": [0.625, 0.625, 0.125], "label": "Ni", "properties": {"magmom": 0.567}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [2.4867817499999996, 2.4867817499999996, 4.14463625]}, {"abc": [0.625, 0.125, 0.625], "label": "Ni", "properties": {"magmom": 0.567}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [2.4867817499999996, 4.14463625, 2.4867817499999996]}, {"abc": [0.125, 0.625, 0.625], "label": "Ni", "properties": {"magmom": 0.567}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [4.14463625, 2.4867817499999996, 2.4867817499999996]}, {"abc": [0.625, 0.625, 0.625], "label": "Ni", "properties": {"magmom": 0.567}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [4.14463625, 4.14463625, 4.14463625]}], "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_CrNi3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.49868912\n_cell_length_b 3.49868912\n_cell_length_c 4.32830321\n_cell_angle_alpha 113.83877517\n_cell_angle_beta 113.83877517\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CrNi3\n_chemical_formula_sum 'Cr1 Ni3'\n_cell_volume 43.47438263\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 Cr Cr0 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 0.25000000 0.75000000 0.50000000 1.0\n Ni Ni3 1 0.75000000 0.25000000 0.50000000 1.0\n", "composition": {"Cr": 1.0, "Ni": 3.0}, "description": "", "elements": ["Cr", "Ni"], "formula": "CrNi3", "identifiers": {"materials_project_id": "mp-1007923"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 8.711558024488816, "energy_above_hull": 0.04015412250000061, "formation_energy_per_atom": 0.04015412250000061, "is_stable": false, "ordering": "Unknown", "theoretical": true, "total_magnetization": 1.7698773, "volume": 43.47438262823738}, "record_id": "mp-1007923", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 3.49868912, "alpha": 113.83877516891087, "b": 3.49868912, "beta": 113.83877516891087, "c": 4.328303211590793, "gamma": 90.0, "matrix": [[3.49868912, 0.0, -1e-08], [0.0, 3.49868912, -1e-08], [-1.74934609, -1.74934609, 3.55158911]], "pbc": [true, true, true], "volume": 43.47438262823738}, "properties": {}, "sites": [{"abc": [-0.0, 0.0, -0.0], "label": "Cr", "properties": {}, "species": [{"element": "Cr", "occu": 1.0}], "xyz": [0.0, 0.0, 0.0]}, {"abc": [0.5, 0.5, -0.0], "label": "Ni", "properties": {}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [1.74934456, 1.74934456, -1e-08]}, {"abc": [0.25, 0.75, 0.5], "label": "Ni", "properties": {}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [-7.650000000136714e-07, 1.749343795, 1.7757945450000001]}, {"abc": [0.75, 0.25, 0.5], "label": "Ni", "properties": {}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [1.749343795, -7.650000000136714e-07, 1.7757945450000001]}], "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_CrNi3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.54456500\n_cell_length_b 3.54456500\n_cell_length_c 3.54456500\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 CrNi3\n_chemical_formula_sum 'Cr1 Ni3'\n_cell_volume 44.53370567\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 Cr Cr0 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": {"Cr": 1.0, "Ni": 3.0}, "description": "", "elements": ["Cr", "Ni"], "formula": "CrNi3", "identifiers": {"materials_project_id": "mp-1007974"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 8.50433623587707, "energy_above_hull": 0.007950109999999455, "formation_energy_per_atom": 0.007950109999999455, "is_stable": false, "ordering": "FM", "theoretical": true, "total_magnetization": 2.1876375, "volume": 44.53370566970056}, "record_id": "mp-1007974", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 3.544565, "alpha": 90.0, "b": 3.544565, "beta": 90.0, "c": 3.544565, "gamma": 90.0, "matrix": [[3.544565, 0.0, 0.0], [0.0, 3.544565, 0.0], [0.0, 0.0, 3.544565]], "pbc": [true, true, true], "volume": 44.53370566970056}, "properties": {}, "sites": [{"abc": [0.0, 0.0, 0.0], "label": "Cr", "properties": {"magmom": 2.188}, "species": [{"element": "Cr", "occu": 1.0}], "xyz": [0.0, 0.0, 0.0]}, {"abc": [0.0, 0.5, 0.5], "label": "Ni", "properties": {"magmom": -0.027}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [0.0, 1.7722825, 1.7722825]}, {"abc": [0.5, 0.5, 0.0], "label": "Ni", "properties": {"magmom": -0.027}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [1.7722825, 1.7722825, 0.0]}, {"abc": [0.5, 0.0, 0.5], "label": "Ni", "properties": {"magmom": -0.027}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [1.7722825, 0.0, 1.7722825]}], "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_CrNi3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.98541221\n_cell_length_b 3.98541221\n_cell_length_c 3.98541221\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 CrNi3\n_chemical_formula_sum 'Cr1 Ni3'\n_cell_volume 44.76151151\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 Cr Cr0 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": {"Cr": 1.0, "Ni": 3.0}, "description": "", "elements": ["Cr", "Ni"], "formula": "CrNi3", "identifiers": {"materials_project_id": "mp-1007975"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 8.461054912054363, "energy_above_hull": 0.12480412749999914, "formation_energy_per_atom": 0.12480412749999914, "is_stable": false, "ordering": "FiM", "theoretical": true, "total_magnetization": 2.0533464, "volume": 44.76151151142477}, "record_id": "mp-1007975", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 3.9854122106863676, "alpha": 59.99999999999999, "b": 3.9854122106863676, "beta": 59.99999999999999, "c": 3.9854122106863676, "gamma": 59.99999999999999, "matrix": [[0.0, 2.818112, 2.818112], [2.818112, 0.0, 2.818112], [2.818112, 2.818112, 0.0]], "pbc": [true, true, true], "volume": 44.76151151142477}, "properties": {}, "sites": [{"abc": [0.0, 0.0, 0.0], "label": "Cr", "properties": {"magmom": 1.715}, "species": [{"element": "Cr", "occu": 1.0}], "xyz": [0.0, 0.0, 0.0]}, {"abc": [0.75, 0.75, 0.75], "label": "Ni", "properties": {"magmom": 0.28}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [4.227168000000001, 4.227168000000001, 4.227168000000001]}, {"abc": [0.25, 0.25, 0.25], "label": "Ni", "properties": {"magmom": 0.28}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [1.409056, 1.409056, 1.409056]}, {"abc": [0.5, 0.5, 0.5], "label": "Ni", "properties": {"magmom": -0.3}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [2.818112, 2.818112, 2.818112]}], "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_CrNi3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.31154279\n_cell_length_b 8.31154279\n_cell_length_c 8.31154287\n_cell_angle_alpha 17.30817166\n_cell_angle_beta 17.30817166\n_cell_angle_gamma 17.30817821\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CrNi3\n_chemical_formula_sum 'Cr1 Ni3'\n_cell_volume 44.34773944\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 Cr Cr0 1 0.00000000 0.00000000 0.00000000 1.0\n Ni Ni1 1 0.25053000 0.25053000 0.25053000 1.0\n Ni Ni2 1 0.50000000 0.50000000 0.50000000 1.0\n Ni Ni3 1 0.74947000 0.74947000 0.74947000 1.0\n", "composition": {"Cr": 1.0, "Ni": 3.0}, "description": "", "elements": ["Cr", "Ni"], "formula": "CrNi3", "identifiers": {"materials_project_id": "mp-1226338"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 8.539998017092035, "energy_above_hull": 0.06863412999999952, "formation_energy_per_atom": 0.06863412999999952, "is_stable": false, "ordering": "FM", "theoretical": true, "total_magnetization": 0.3883744, "volume": 44.347739435855296}, "record_id": "mp-1226338", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 8.311542791595613, "alpha": 17.30817166234267, "b": 8.311542791595613, "beta": 17.30817166234267, "c": 8.311542868977456, "gamma": 17.308178213400915, "matrix": [[8.216914, -1.250627, 0.0], [8.216914, 1.250627, 0.0], [8.026567, 0.0, 2.157769]], "pbc": [true, true, true], "volume": 44.347739435855296}, "properties": {}, "sites": [{"abc": [0.0, 0.0, 0.0], "label": "Cr", "properties": {"magmom": 0.046}, "species": [{"element": "Cr", "occu": 1.0}], "xyz": [0.0, 0.0, 0.0]}, {"abc": [0.25053, 0.25053, 0.25053], "label": "Ni", "properties": {"magmom": -0.081}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [6.128062759349999, 0.0, 0.5405858675699999]}, {"abc": [0.5, 0.5, 0.5], "label": "Ni", "properties": {"magmom": -0.376}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [12.2301975, 0.0, 1.0788845]}, {"abc": [0.74947, 0.74947, 0.74947], "label": "Ni", "properties": {"magmom": -0.081}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [18.332332240649997, 0.0, 1.61718313243]}], "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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