Buckets:
| {"cif": "# generated using pymatgen\ndata_Cr2Fe\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.65663474\n_cell_length_b 4.65663474\n_cell_length_c 4.65663474\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 Cr2Fe\n_chemical_formula_sum 'Cr4 Fe2'\n_cell_volume 71.40054434\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 Fe Fe4 1 0.25000000 0.25000000 0.25000000 1.0\n Fe Fe5 1 0.00000000 0.00000000 0.00000000 1.0\n", "composition": {"Cr": 4.0, "Fe": 2.0}, "description": "", "elements": ["Cr", "Fe"], "formula": "Cr2Fe", "identifiers": {"materials_project_id": "mp-1077708"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 7.434562795610506, "energy_above_hull": 0.2892434399999999, "formation_energy_per_atom": 0.2892434399999999, "is_stable": false, "ordering": "FiM", "theoretical": true, "total_magnetization": 3.5940697, "volume": 71.40054433960418}, "record_id": "mp-1077708", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 4.65663473694126, "alpha": 60.00000000000001, "b": 4.65663473694126, "beta": 60.00000000000001, "c": 4.65663473694126, "gamma": 60.00000000000001, "matrix": [[0.0, 3.292738, 3.292738], [3.292738, 0.0, 3.292738], [3.292738, 3.292738, 0.0]], "pbc": [true, true, true], "volume": 71.40054433960418}, "properties": {}, "sites": [{"abc": [0.625, 0.625, 0.125], "label": "Cr", "properties": {"magmom": -0.136}, "species": [{"element": "Cr", "occu": 1.0}], "xyz": [2.4695535, 2.4695535, 4.1159225]}, {"abc": [0.625, 0.125, 0.625], "label": "Cr", "properties": {"magmom": -0.136}, "species": [{"element": "Cr", "occu": 1.0}], "xyz": [2.4695535, 4.1159225, 2.4695535]}, {"abc": [0.125, 0.625, 0.625], "label": "Cr", "properties": {"magmom": -0.136}, "species": [{"element": "Cr", "occu": 1.0}], "xyz": [4.1159225, 2.4695535, 2.4695535]}, {"abc": [0.625, 0.625, 0.625], "label": "Cr", "properties": {"magmom": -0.136}, "species": [{"element": "Cr", "occu": 1.0}], "xyz": [4.1159225, 4.1159225, 4.1159225]}, {"abc": [0.25, 0.25, 0.25], "label": "Fe", "properties": {"magmom": 2.136}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [1.646369, 1.646369, 1.646369]}, {"abc": [0.0, 0.0, 0.0], "label": "Fe", "properties": {"magmom": 2.136}, "species": [{"element": "Fe", "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_Cr3Fe\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.03440623\n_cell_length_b 4.03440623\n_cell_length_c 4.03440623\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 Cr3Fe\n_chemical_formula_sum 'Cr3 Fe1'\n_cell_volume 46.43269359\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 0.75000000 0.75000000 0.75000000 1.0\n Cr Cr1 1 0.25000000 0.25000000 0.25000000 1.0\n Cr Cr2 1 0.50000000 0.50000000 0.50000000 1.0\n Fe Fe3 1 0.00000000 0.00000000 0.00000000 1.0\n", "composition": {"Cr": 3.0, "Fe": 1.0}, "description": "", "elements": ["Cr", "Fe"], "formula": "Cr3Fe", "identifiers": {"materials_project_id": "mp-1008282"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 7.575642151801718, "energy_above_hull": 0.1267918125000005, "formation_energy_per_atom": 0.1267918125000005, "is_stable": false, "ordering": "FiM", "theoretical": true, "total_magnetization": 1.9931532, "volume": 46.43269358553219}, "record_id": "mp-1008282", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 4.034406225341221, "alpha": 59.99999999999999, "b": 4.034406225341221, "beta": 59.99999999999999, "c": 4.034406225341221, "gamma": 59.99999999999999, "matrix": [[0.0, 2.852756, 2.852756], [2.852756, 0.0, 2.852756], [2.852756, 2.852756, 0.0]], "pbc": [true, true, true], "volume": 46.43269358553219}, "properties": {}, "sites": [{"abc": [0.75, 0.75, 0.75], "label": "Cr", "properties": {"magmom": 0.331}, "species": [{"element": "Cr", "occu": 1.0}], "xyz": [4.279134, 4.279134, 4.279134]}, {"abc": [0.25, 0.25, 0.25], "label": "Cr", "properties": {"magmom": 0.331}, "species": [{"element": "Cr", "occu": 1.0}], "xyz": [1.426378, 1.426378, 1.426378]}, {"abc": [0.5, 0.5, 0.5], "label": "Cr", "properties": {"magmom": -0.221}, "species": [{"element": "Cr", "occu": 1.0}], "xyz": [2.852756, 2.852756, 2.852756]}, {"abc": [0.0, 0.0, 0.0], "label": "Fe", "properties": {"magmom": 1.551}, "species": [{"element": "Fe", "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_Cr3Fe\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.57268000\n_cell_length_b 3.57268000\n_cell_length_c 3.57268000\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 Cr3Fe\n_chemical_formula_sum 'Cr3 Fe1'\n_cell_volume 45.60183894\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 Fe Fe3 1 0.00000000 0.00000000 0.00000000 1.0\n", "composition": {"Cr": 3.0, "Fe": 1.0}, "description": "", "elements": ["Cr", "Fe"], "formula": "Cr3Fe", "identifiers": {"materials_project_id": "mp-1008285"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 7.713668547899817, "energy_above_hull": 0.25941064000000047, "formation_energy_per_atom": 0.25941064000000047, "is_stable": false, "ordering": "NM", "theoretical": true, "total_magnetization": 0.0069189, "volume": 45.601838938752834}, "record_id": "mp-1008285", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 3.57268, "alpha": 90.0, "b": 3.57268, "beta": 90.0, "c": 3.57268, "gamma": 90.0, "matrix": [[3.57268, 0.0, 0.0], [0.0, 3.57268, 0.0], [0.0, 0.0, 3.57268]], "pbc": [true, true, true], "volume": 45.601838938752834}, "properties": {}, "sites": [{"abc": [0.0, 0.5, 0.5], "label": "Cr", "properties": {"magmom": 0.006}, "species": [{"element": "Cr", "occu": 1.0}], "xyz": [0.0, 1.78634, 1.78634]}, {"abc": [0.5, 0.5, 0.0], "label": "Cr", "properties": {"magmom": 0.006}, "species": [{"element": "Cr", "occu": 1.0}], "xyz": [1.78634, 1.78634, 0.0]}, {"abc": [0.5, 0.0, 0.5], "label": "Cr", "properties": {"magmom": 0.006}, "species": [{"element": "Cr", "occu": 1.0}], "xyz": [1.78634, 0.0, 1.78634]}, {"abc": [0.0, 0.0, 0.0], "label": "Fe", "properties": {"magmom": -0.03}, "species": [{"element": "Fe", "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_Cr3Fe\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.69283630\n_cell_length_b 4.69283630\n_cell_length_c 4.69283630\n_cell_angle_alpha 137.70416279\n_cell_angle_beta 137.70416279\n_cell_angle_gamma 61.35639031\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Cr3Fe\n_chemical_formula_sum 'Cr3 Fe1'\n_cell_volume 46.27705342\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 Fe Fe3 1 0.00000000 0.00000000 0.00000000 1.0\n", "composition": {"Cr": 3.0, "Fe": 1.0}, "description": "", "elements": ["Cr", "Fe"], "formula": "Cr3Fe", "identifiers": {"materials_project_id": "mp-1017511"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 7.601120744668226, "energy_above_hull": 0.27022528750000063, "formation_energy_per_atom": 0.27022528750000063, "is_stable": false, "ordering": "FM", "theoretical": true, "total_magnetization": 2.7676416, "volume": 46.277053419390775}, "record_id": "mp-1017511", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 4.6928363032647855, "alpha": 137.7041627896944, "b": 4.6928363032647855, "beta": 137.70416278969438, "c": 4.6928363032647855, "gamma": 61.35639031484701, "matrix": [[-1.69306715, 1.69306715, 4.03605746], [1.69306715, -1.69306715, 4.03605746], [1.69306715, 1.69306715, -4.03605746]], "pbc": [true, true, true], "volume": 46.277053419390775}, "properties": {}, "sites": [{"abc": [0.5, 0.5, 0.0], "label": "Cr", "properties": {"magmom": -0.093}, "species": [{"element": "Cr", "occu": 1.0}], "xyz": [0.0, 0.0, 4.03605746]}, {"abc": [0.75, 0.25, 0.5], "label": "Cr", "properties": {"magmom": -0.146}, "species": [{"element": "Cr", "occu": 1.0}], "xyz": [0.0, 1.69306715, 2.01802873]}, {"abc": [0.25, 0.75, 0.5], "label": "Cr", "properties": {"magmom": -0.146}, "species": [{"element": "Cr", "occu": 1.0}], "xyz": [1.69306715, 0.0, 2.01802873]}, {"abc": [0.0, 0.0, 0.0], "label": "Fe", "properties": {"magmom": -2.424}, "species": [{"element": "Fe", "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_CrFe\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.42936497\n_cell_length_b 2.42936497\n_cell_length_c 4.02296700\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 106.02836721\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CrFe\n_chemical_formula_sum 'Cr1 Fe1'\n_cell_volume 22.81980475\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 Fe Fe1 1 0.50000000 0.50000000 0.50000000 1.0\n", "composition": {"Cr": 1.0, "Fe": 1.0}, "description": "", "elements": ["Cr", "Fe"], "formula": "CrFe", "identifiers": {"materials_project_id": "mp-1226211"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 7.847322173288311, "energy_above_hull": 0.09283367000000098, "formation_energy_per_atom": 0.09283367000000098, "is_stable": false, "ordering": "FM", "theoretical": true, "total_magnetization": 1.8983687, "volume": 22.819804747518088}, "record_id": "mp-1226211", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 2.42936497192682, "alpha": 90.0, "b": 2.42936497192682, "beta": 90.0, "c": 4.022967, "gamma": 106.02836721030387, "matrix": [[1.461548, -1.940539, 0.0], [1.461548, 1.940539, 0.0], [0.0, 0.0, 4.022967]], "pbc": [true, true, true], "volume": 22.819804747518088}, "properties": {}, "sites": [{"abc": [0.0, 0.0, 0.0], "label": "Cr", "properties": {"magmom": -0.025}, "species": [{"element": "Cr", "occu": 1.0}], "xyz": [0.0, 0.0, 0.0]}, {"abc": [0.5, 0.5, 0.5], "label": "Fe", "properties": {"magmom": 1.933}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [1.461548, 0.0, 2.0114835]}], "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_CrFe3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.06944102\n_cell_length_b 4.06944102\n_cell_length_c 4.06944102\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 CrFe3\n_chemical_formula_sum 'Cr1 Fe3'\n_cell_volume 47.65289360\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 Fe Fe1 1 0.25000000 0.25000000 0.25000000 1.0\n Fe Fe2 1 0.75000000 0.75000000 0.75000000 1.0\n Fe Fe3 1 0.50000000 0.50000000 0.50000000 1.0\n", "composition": {"Cr": 1.0, "Fe": 3.0}, "description": "", "elements": ["Cr", "Fe"], "formula": "CrFe3", "identifiers": {"materials_project_id": "mp-1018067"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 7.649902049688988, "energy_above_hull": 0.06367412500000036, "formation_energy_per_atom": 0.06367412500000036, "is_stable": false, "ordering": "Unknown", "theoretical": true, "total_magnetization": 5.6965272, "volume": 47.65289359591263}, "record_id": "mp-1018067", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 4.069441018754501, "alpha": 59.99999999999999, "b": 4.069441018754501, "beta": 59.99999999999999, "c": 4.069441018754501, "gamma": 59.99999999999999, "matrix": [[2.87752934, 2.87752934, 0.0], [2.87752934, 0.0, -2.87752934], [-0.0, 2.87752934, -2.87752934]], "pbc": [true, true, true], "volume": 47.65289359591263}, "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": [0.25, 0.25, 0.25], "label": "Fe", "properties": {}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [1.43876467, 1.43876467, -1.43876467]}, {"abc": [0.75, 0.75, 0.75], "label": "Fe", "properties": {}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [4.31629401, 4.31629401, -4.31629401]}, {"abc": [0.5, 0.5, 0.5], "label": "Fe", "properties": {}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [2.87752934, 2.87752934, -2.87752934]}], "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_CrFe3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.56403000\n_cell_length_b 3.56403000\n_cell_length_c 3.56403000\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 CrFe3\n_chemical_formula_sum 'Cr1 Fe3'\n_cell_volume 45.27141334\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 Fe Fe1 1 0.00000000 0.50000000 0.50000000 1.0\n Fe Fe2 1 0.50000000 0.50000000 0.00000000 1.0\n Fe Fe3 1 0.50000000 0.00000000 0.50000000 1.0\n", "composition": {"Cr": 1.0, "Fe": 3.0}, "description": "", "elements": ["Cr", "Fe"], "formula": "CrFe3", "identifiers": {"materials_project_id": "mp-1018081"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 8.052321354250045, "energy_above_hull": 0.050002915000000314, "formation_energy_per_atom": 0.050002915000000314, "is_stable": false, "ordering": "FiM", "theoretical": true, "total_magnetization": 3.1869501, "volume": 45.27141334226282}, "record_id": "mp-1018081", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 3.56403, "alpha": 90.0, "b": 3.56403, "beta": 90.0, "c": 3.56403, "gamma": 90.0, "matrix": [[3.56403, 0.0, 0.0], [0.0, 3.56403, 0.0], [0.0, 0.0, 3.56403]], "pbc": [true, true, true], "volume": 45.27141334226282}, "properties": {}, "sites": [{"abc": [0.0, 0.0, 0.0], "label": "Cr", "properties": {"magmom": -2.043}, "species": [{"element": "Cr", "occu": 1.0}], "xyz": [0.0, 0.0, 0.0]}, {"abc": [0.0, 0.5, 0.5], "label": "Fe", "properties": {"magmom": 1.773}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [0.0, 1.782015, 1.782015]}, {"abc": [0.5, 0.5, 0.0], "label": "Fe", "properties": {"magmom": 1.773}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [1.782015, 1.782015, 0.0]}, {"abc": [0.5, 0.0, 0.5], "label": "Fe", "properties": {"magmom": 1.773}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [1.782015, 0.0, 1.782015]}], "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_CrFe4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 10.25203860\n_cell_length_b 10.15616126\n_cell_length_c 2.45364151\n_cell_angle_alpha 85.32315413\n_cell_angle_beta 80.87674401\n_cell_angle_gamma 13.80010186\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CrFe4\n_chemical_formula_sum 'Cr1 Fe4'\n_cell_volume 57.25187645\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 Fe Fe1 1 0.40036400 0.40036400 0.59963600 1.0\n Fe Fe2 1 0.80023600 0.80023600 0.19976400 1.0\n Fe Fe3 1 0.19976400 0.19976400 0.80023600 1.0\n Fe Fe4 1 0.59963600 0.59963600 0.40036400 1.0\n", "composition": {"Cr": 1.0, "Fe": 4.0}, "description": "", "elements": ["Cr", "Fe"], "formula": "CrFe4", "identifiers": {"materials_project_id": "mp-1226230"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 7.987035552619415, "energy_above_hull": 0.029958005999999315, "formation_energy_per_atom": 0.02995800599999967, "is_stable": false, "ordering": "FiM", "theoretical": true, "total_magnetization": 8.5684951, "volume": 57.25187645456947}, "record_id": "mp-1226230", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 10.252038596803077, "alpha": 85.32315413085367, "b": 10.156161261647089, "beta": 80.8767440095275, "c": 2.4536415139561445, "gamma": 13.80010185961886, "matrix": [[0.0, 1.997128, 10.055634], [1.425425, 0.0, 10.055634], [1.425425, 1.997128, 0.0]], "pbc": [true, true, true], "volume": 57.25187645456947}, "properties": {}, "sites": [{"abc": [0.0, 0.0, 0.0], "label": "Cr", "properties": {"magmom": -0.217}, "species": [{"element": "Cr", "occu": 1.0}], "xyz": [0.0, 0.0, 0.0]}, {"abc": [0.400364, 0.400364, 0.599636], "label": "Fe", "properties": {"magmom": 2.054}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [1.4254249999999997, 1.9971279999999998, 8.051827701552]}, {"abc": [0.800236, 0.800236, 0.199764], "label": "Fe", "properties": {"magmom": 2.39}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [1.4254249999999997, 1.997128, 16.093760659247998]}, {"abc": [0.199764, 0.199764, 0.800236], "label": "Fe", "properties": {"magmom": 2.39}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [1.4254249999999997, 1.997128, 4.017507340752]}, {"abc": [0.599636, 0.599636, 0.400364], "label": "Fe", "properties": {"magmom": 2.054}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [1.4254249999999997, 1.9971279999999998, 12.059440298448]}], "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"}}} | |
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