Buckets:
| {"cif": "# generated using pymatgen\ndata_MgF2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.04778351\n_cell_length_b 4.61519661\n_cell_length_c 4.61519661\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 MgF2\n_chemical_formula_sum 'Mg2 F4'\n_cell_volume 64.91790991\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 Mg Mg0 1 0.50000000 0.50000000 0.50000000 1.0\n Mg Mg1 1 -0.00000000 -0.00000000 -0.00000000 1.0\n F F2 1 0.00000000 0.69707986 0.69707986 1.0\n F F3 1 0.50000000 0.80292014 0.19707986 1.0\n F F4 1 -0.00000000 0.30292014 0.30292014 1.0\n F F5 1 0.50000000 0.19707986 0.80292014 1.0\n", "composition": {"F": 4.0, "Mg": 2.0}, "description": "", "elements": ["F", "Mg"], "formula": "MgF2", "identifiers": {"materials_project_id": "mp-1249"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 6.8163, "density": 3.187243204107256, "energy_above_hull": 0.0, "formation_energy_per_atom": -3.8172847549999998, "is_stable": true, "ordering": "Unknown", "theoretical": false, "total_magnetization": 0.0, "volume": 64.91790990921109}, "record_id": "mp-1249", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 3.04778351, "alpha": 90.0, "b": 4.61519661, "beta": 90.0, "c": 4.61519661, "gamma": 90.0, "matrix": [[3.04778351, 0.0, 0.0], [0.0, 4.61519661, -0.0], [0.0, -0.0, 4.61519661]], "pbc": [true, true, true], "volume": 64.91790990921109}, "properties": {}, "sites": [{"abc": [0.5, 0.5, 0.5], "label": "Mg", "properties": {}, "species": [{"element": "Mg", "occu": 1.0}], "xyz": [1.523891755, 2.307598305, 2.307598305]}, {"abc": [-0.0, -0.0, -0.0], "label": "Mg", "properties": {}, "species": [{"element": "Mg", "occu": 1.0}], "xyz": [0.0, 0.0, 0.0]}, {"abc": [0.0, 0.69707986, 0.69707986], "label": "F", "properties": {}, "species": [{"element": "F", "occu": 1.0}], "xyz": [0.0, 3.2171606067712744, 3.2171606067712744]}, {"abc": [0.5, 0.80292014, 0.19707986], "label": "F", "properties": {}, "species": [{"element": "F", "occu": 1.0}], "xyz": [1.523891755, 3.7056343082287255, 0.9095623017712746]}, {"abc": [-0.0, 0.30292014, 0.30292014], "label": "F", "properties": {}, "species": [{"element": "F", "occu": 1.0}], "xyz": [0.0, 1.3980360032287253, 1.3980360032287253]}, {"abc": [0.5, 0.19707986, 0.80292014], "label": "F", "properties": {}, "species": [{"element": "F", "occu": 1.0}], "xyz": [1.523891755, 0.9095623017712746, 3.7056343082287255]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Tetragonal", "hall": "-P 4n 2n", "number": 136, "point_group": "4/mmm", "symbol": "P4_2/mnm", "symprec": 0.1, "version": "2.7.0"}}} | |
| {"cif": "# generated using pymatgen\ndata_MgF2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.01233900\n_cell_length_b 5.01233900\n_cell_length_c 5.01233900\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 MgF2\n_chemical_formula_sum 'Mg4 F8'\n_cell_volume 125.92771064\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.00000000 0.50000000 0.50000000 1.0\n Mg Mg1 1 0.50000000 0.50000000 0.00000000 1.0\n Mg Mg2 1 0.50000000 0.00000000 0.50000000 1.0\n Mg Mg3 1 0.00000000 0.00000000 0.00000000 1.0\n F F4 1 0.33992700 0.16007300 0.83992700 1.0\n F F5 1 0.16007300 0.83992700 0.33992700 1.0\n F F6 1 0.83992700 0.33992700 0.16007300 1.0\n F F7 1 0.66007300 0.66007300 0.66007300 1.0\n F F8 1 0.33992700 0.33992700 0.33992700 1.0\n F F9 1 0.16007300 0.66007300 0.83992700 1.0\n F F10 1 0.83992700 0.16007300 0.66007300 1.0\n F F11 1 0.66007300 0.83992700 0.16007300 1.0\n", "composition": {"F": 8.0, "Mg": 4.0}, "description": "", "elements": ["F", "Mg"], "formula": "MgF2", "identifiers": {"materials_project_id": "mp-1746"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 6.7193, "density": 3.2861578460753704, "energy_above_hull": 0.06607834583333361, "formation_energy_per_atom": -3.751206409166666, "is_stable": false, "ordering": "NM", "theoretical": false, "total_magnetization": 0.0, "volume": 125.92771064243911}, "record_id": "mp-1746", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 5.012339, "alpha": 90.0, "b": 5.012339, "beta": 90.0, "c": 5.012339, "gamma": 90.0, "matrix": [[5.012339, 0.0, 0.0], [0.0, 5.012339, 0.0], [0.0, 0.0, 5.012339]], "pbc": [true, true, true], "volume": 125.92771064243911}, "properties": {}, "sites": [{"abc": [0.0, 0.5, 0.5], "label": "Mg", "properties": {"magmom": 0.0}, "species": [{"element": "Mg", "occu": 1.0}], "xyz": [0.0, 2.5061695, 2.5061695]}, {"abc": [0.5, 0.5, 0.0], "label": "Mg", "properties": {"magmom": 0.0}, "species": [{"element": "Mg", "occu": 1.0}], "xyz": [2.5061695, 2.5061695, 0.0]}, {"abc": [0.5, 0.0, 0.5], "label": "Mg", "properties": {"magmom": 0.0}, "species": [{"element": "Mg", "occu": 1.0}], "xyz": [2.5061695, 0.0, 2.5061695]}, {"abc": [0.0, 0.0, 0.0], "label": "Mg", "properties": {"magmom": 0.0}, "species": [{"element": "Mg", "occu": 1.0}], "xyz": [0.0, 0.0, 0.0]}, {"abc": [0.339927, 0.160073, 0.839927], "label": "F", "properties": {"magmom": -0.0}, "species": [{"element": "F", "occu": 1.0}], "xyz": [1.7038293592529998, 0.802340140747, 4.209998859253]}, {"abc": [0.160073, 0.839927, 0.339927], "label": "F", "properties": {"magmom": -0.0}, "species": [{"element": "F", "occu": 1.0}], "xyz": [0.802340140747, 4.209998859253, 1.7038293592529998]}, {"abc": [0.839927, 0.339927, 0.160073], "label": "F", "properties": {"magmom": -0.0}, "species": [{"element": "F", "occu": 1.0}], "xyz": [4.209998859253, 1.7038293592529998, 0.802340140747]}, {"abc": [0.660073, 0.660073, 0.660073], "label": "F", "properties": {"magmom": -0.0}, "species": [{"element": "F", "occu": 1.0}], "xyz": [3.308509640747, 3.308509640747, 3.308509640747]}, {"abc": [0.339927, 0.339927, 0.339927], "label": "F", "properties": {"magmom": -0.0}, "species": [{"element": "F", "occu": 1.0}], "xyz": [1.7038293592529998, 1.7038293592529998, 1.7038293592529998]}, {"abc": [0.160073, 0.660073, 0.839927], "label": "F", "properties": {"magmom": -0.0}, "species": [{"element": "F", "occu": 1.0}], "xyz": [0.802340140747, 3.308509640747, 4.209998859253]}, {"abc": [0.839927, 0.160073, 0.660073], "label": "F", "properties": {"magmom": -0.0}, "species": [{"element": "F", "occu": 1.0}], "xyz": [4.209998859253, 0.802340140747, 3.308509640747]}, {"abc": [0.660073, 0.839927, 0.160073], "label": "F", "properties": {"magmom": -0.0}, "species": [{"element": "F", "occu": 1.0}], "xyz": [3.308509640747, 4.209998859253, 0.802340140747]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Cubic", "hall": "-P 2ac 2ab 3", "number": 205, "point_group": "m-3", "symbol": "Pa-3", "symprec": 0.1, "version": "2.7.0"}}} | |
| {"cif": "# generated using pymatgen\ndata_MgF2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.58789219\n_cell_length_b 5.58789219\n_cell_length_c 6.76364889\n_cell_angle_alpha 54.04647406\n_cell_angle_beta 54.04647406\n_cell_angle_gamma 41.27429442\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MgF2\n_chemical_formula_sum 'Mg2 F4'\n_cell_volume 108.48618084\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 Mg Mg0 1 0.89540300 0.89540300 0.84913300 1.0\n Mg Mg1 1 0.10459700 0.10459700 0.15086700 1.0\n F F2 1 0.64879900 0.64879900 0.10405500 1.0\n F F3 1 0.00000000 0.00000000 0.50000000 1.0\n F F4 1 0.35120100 0.35120100 0.89594500 1.0\n F F5 1 0.00000000 0.00000000 0.00000000 1.0\n", "composition": {"F": 4.0, "Mg": 2.0}, "description": "", "elements": ["F", "Mg"], "formula": "MgF2", "identifiers": {"materials_project_id": "mp-560236"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 6.2865, "density": 1.9072398492437648, "energy_above_hull": 0.10763880333333375, "formation_energy_per_atom": -3.709645951666666, "is_stable": false, "ordering": "NM", "theoretical": true, "total_magnetization": 0.0001889, "volume": 108.48618083615503}, "record_id": "mp-560236", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 5.587892193494073, "alpha": 54.04647405668123, "b": 5.587892193494073, "beta": 54.04647405668123, "c": 6.763648893581407, "gamma": 41.27429442120379, "matrix": [[1.969444, 5.229324, 0.0], [-1.969444, 5.229324, 0.0], [0.0, 4.243429, 5.266902]], "pbc": [true, true, true], "volume": 108.48618083615503}, "properties": {}, "sites": [{"abc": [0.895403, 0.895403, 0.849133], "label": "Mg", "properties": {"magmom": -0.0}, "species": [{"element": "Mg", "occu": 1.0}], "xyz": [0.0, 12.967940392201001, 4.472300295966]}, {"abc": [0.104597, 0.104597, 0.150867], "label": "Mg", "properties": {"magmom": -0.0}, "species": [{"element": "Mg", "occu": 1.0}], "xyz": [0.0, 1.734136607799, 0.794601704034]}, {"abc": [0.648799, 0.648799, 0.104055], "label": "F", "properties": {"magmom": -0.0}, "species": [{"element": "F", "occu": 1.0}], "xyz": [0.0, 7.227110368347001, 0.54804748761]}, {"abc": [0.0, 0.0, 0.5], "label": "F", "properties": {"magmom": -0.0}, "species": [{"element": "F", "occu": 1.0}], "xyz": [0.0, 2.1217145, 2.633451]}, {"abc": [0.351201, 0.351201, 0.895945], "label": "F", "properties": {"magmom": -0.0}, "species": [{"element": "F", "occu": 1.0}], "xyz": [0.0, 7.474966631653, 4.71885451239]}, {"abc": [0.0, 0.0, 0.0], "label": "F", "properties": {"magmom": -0.0}, "species": [{"element": "F", "occu": 1.0}], "xyz": [0.0, 0.0, 0.0]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Monoclinic", "hall": "-C 2y", "number": 12, "point_group": "2/m", "symbol": "C2/m", "symprec": 0.1, "version": "2.7.0"}}} | |
| {"cif": "# generated using pymatgen\ndata_MgF2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.83071700\n_cell_length_b 3.77129741\n_cell_length_c 3.24485500\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 112.04270969\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MgF2\n_chemical_formula_sum 'Mg1 F2'\n_cell_volume 32.10831050\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 Mg Mg0 1 0.01288200 0.02576400 0.50000000 1.0\n F F1 1 0.56223900 0.12447800 0.00000000 1.0\n F F2 1 0.29987900 0.59975700 0.50000000 1.0\n", "composition": {"F": 2.0, "Mg": 1.0}, "description": "", "elements": ["F", "Mg"], "formula": "MgF2", "identifiers": {"materials_project_id": "mp-1062842"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 5.5954999999999995, "density": 3.222050054766406, "energy_above_hull": 0.26364889999999974, "formation_energy_per_atom": -3.553635855, "is_stable": false, "ordering": "NM", "theoretical": true, "total_magnetization": 2.49e-05, "volume": 32.108310495812695}, "record_id": "mp-1062842", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 2.830717, "alpha": 90.0, "b": 3.771297413133178, "beta": 90.0, "c": 3.244855, "gamma": 112.04270968739665, "matrix": [[0.0, 2.830717, 0.0], [0.0, -1.415359, 3.495632], [3.244855, 0.0, 0.0]], "pbc": [true, true, true], "volume": 32.108310495812695}, "properties": {}, "sites": [{"abc": [0.012882, 0.025764, 0.5], "label": "Mg", "properties": {"magmom": -0.0}, "species": [{"element": "Mg", "occu": 1.0}], "xyz": [1.6224275, -1.2882000001435134e-08, 0.090061462848]}, {"abc": [0.562239, 0.124478, 0.0], "label": "F", "properties": {"magmom": -0.0}, "species": [{"element": "F", "occu": 1.0}], "xyz": [0.0, 1.415358437761, 0.43512928009600005]}, {"abc": [0.299879, 0.599757, 0.5], "label": "F", "properties": {"magmom": -0.0}, "species": [{"element": "F", "occu": 1.0}], "xyz": [1.6224275, 1.1154799999246734e-06, 2.096529761424]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Orthorhombic", "hall": "A 2 -2", "number": 38, "point_group": "mm2", "symbol": "Amm2", "symprec": 0.1, "version": "2.7.0"}}} | |
| {"cif": "# generated using pymatgen\ndata_MgF2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.09233000\n_cell_length_b 4.64397500\n_cell_length_c 4.73495300\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 MgF2\n_chemical_formula_sum 'Mg2 F4'\n_cell_volume 67.99725475\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 Mg Mg0 1 0.50000000 0.50000000 0.50000000 1.0\n Mg Mg1 1 0.00000000 0.00000000 0.00000000 1.0\n F F2 1 0.50000000 0.78583200 0.17981600 1.0\n F F3 1 0.50000000 0.21416800 0.82018400 1.0\n F F4 1 0.00000000 0.28583200 0.32018400 1.0\n F F5 1 0.00000000 0.71416800 0.67981600 1.0\n", "composition": {"F": 4.0, "Mg": 2.0}, "description": "", "elements": ["F", "Mg"], "formula": "MgF2", "identifiers": {"materials_project_id": "mp-1072956"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 6.848410315023361, "density": 3.042904716223525, "energy_above_hull": 0.0024727899999996694, "formation_energy_per_atom": -3.814811965, "is_stable": false, "ordering": "NM", "theoretical": false, "total_magnetization": 0.0, "volume": 67.9972547545853}, "record_id": "mp-1072956", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 3.09233, "alpha": 90.0, "b": 4.643975, "beta": 90.0, "c": 4.734953, "gamma": 90.0, "matrix": [[3.09233, 0.0, 0.0], [0.0, 4.643975, 0.0], [0.0, 0.0, 4.734953]], "pbc": [true, true, true], "volume": 67.9972547545853}, "properties": {}, "sites": [{"abc": [0.5, 0.5, 0.5], "label": "Mg", "properties": {"magmom": -0.0}, "species": [{"element": "Mg", "occu": 1.0}], "xyz": [1.546165, 2.3219875, 2.3674765]}, {"abc": [0.0, 0.0, 0.0], "label": "Mg", "properties": {"magmom": -0.0}, "species": [{"element": "Mg", "occu": 1.0}], "xyz": [0.0, 0.0, 0.0]}, {"abc": [0.5, 0.785832, 0.179816], "label": "F", "properties": {"magmom": 0.0}, "species": [{"element": "F", "occu": 1.0}], "xyz": [1.546165, 3.6493841622, 0.851420308648]}, {"abc": [0.5, 0.214168, 0.820184], "label": "F", "properties": {"magmom": 0.0}, "species": [{"element": "F", "occu": 1.0}], "xyz": [1.546165, 0.9945908378, 3.8835326913520003]}, {"abc": [0.0, 0.285832, 0.320184], "label": "F", "properties": {"magmom": 0.0}, "species": [{"element": "F", "occu": 1.0}], "xyz": [0.0, 1.3273966622, 1.516056191352]}, {"abc": [0.0, 0.714168, 0.679816], "label": "F", "properties": {"magmom": 0.0}, "species": [{"element": "F", "occu": 1.0}], "xyz": [0.0, 3.3165783378, 3.2188968086479997]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Orthorhombic", "hall": "-P 2 2n", "number": 58, "point_group": "mmm", "symbol": "Pnnm", "symprec": 0.1, "version": "2.7.0"}}} | |
| {"cif": "# generated using pymatgen\ndata_MgF2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.39760200\n_cell_length_b 5.27153400\n_cell_length_c 6.74447400\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 MgF2\n_chemical_formula_sum 'Mg4 F8'\n_cell_volume 120.79740378\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.25000000 0.26301200 0.08457800 1.0\n Mg Mg1 1 0.25000000 0.76301200 0.41542200 1.0\n Mg Mg2 1 0.75000000 0.73698800 0.91542200 1.0\n Mg Mg3 1 0.75000000 0.23698800 0.58457800 1.0\n F F4 1 0.25000000 0.87557800 0.09994700 1.0\n F F5 1 0.25000000 0.37557800 0.40005300 1.0\n F F6 1 0.75000000 0.12442200 0.90005300 1.0\n F F7 1 0.75000000 0.62442200 0.59994700 1.0\n F F8 1 0.25000000 0.51424300 0.85861800 1.0\n F F9 1 0.25000000 0.01424300 0.64138200 1.0\n F F10 1 0.75000000 0.48575700 0.14138200 1.0\n F F11 1 0.75000000 0.98575700 0.35861800 1.0\n", "composition": {"F": 8.0, "Mg": 4.0}, "description": "", "elements": ["F", "Mg"], "formula": "MgF2", "identifiers": {"materials_project_id": "mp-1102433"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 6.3012, "density": 3.425722088515488, "energy_above_hull": 0.2069932149999998, "formation_energy_per_atom": -3.6102915400000004, "is_stable": false, "ordering": "NM", "theoretical": true, "total_magnetization": 0.0, "volume": 120.79740378043492}, "record_id": "mp-1102433", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 3.397602, "alpha": 90.0, "b": 5.271534, "beta": 90.0, "c": 6.744474, "gamma": 90.0, "matrix": [[3.397602, 0.0, 0.0], [0.0, 5.271534, 0.0], [0.0, 0.0, 6.744474]], "pbc": [true, true, true], "volume": 120.79740378043492}, "properties": {}, "sites": [{"abc": [0.25, 0.263012, 0.084578], "label": "Mg", "properties": {"magmom": 0.0}, "species": [{"element": "Mg", "occu": 1.0}], "xyz": [0.8494005, 1.386476700408, 0.570434121972]}, {"abc": [0.25, 0.763012, 0.415422], "label": "Mg", "properties": {"magmom": 0.0}, "species": [{"element": "Mg", "occu": 1.0}], "xyz": [0.8494005, 4.0222437004080005, 2.8018028780280004]}, {"abc": [0.75, 0.736988, 0.915422], "label": "Mg", "properties": {"magmom": 0.0}, "species": [{"element": "Mg", "occu": 1.0}], "xyz": [2.5482015000000002, 3.885057299592, 6.174039878028]}, {"abc": [0.75, 0.236988, 0.584578], "label": "Mg", "properties": {"magmom": 0.0}, "species": [{"element": "Mg", "occu": 1.0}], "xyz": [2.5482015000000002, 1.249290299592, 3.9426711219720003]}, {"abc": [0.25, 0.875578, 0.099947], "label": "F", "properties": {"magmom": 0.0}, "species": [{"element": "F", "occu": 1.0}], "xyz": [0.8494005, 4.615639196651999, 0.674089942878]}, {"abc": [0.25, 0.375578, 0.400053], "label": "F", "properties": {"magmom": 0.0}, "species": [{"element": "F", "occu": 1.0}], "xyz": [0.8494005, 1.979872196652, 2.698147057122]}, {"abc": [0.75, 0.124422, 0.900053], "label": "F", "properties": {"magmom": 0.0}, "species": [{"element": "F", "occu": 1.0}], "xyz": [2.5482015000000002, 0.655894803348, 6.070384057122]}, {"abc": [0.75, 0.624422, 0.599947], "label": "F", "properties": {"magmom": 0.0}, "species": [{"element": "F", "occu": 1.0}], "xyz": [2.5482015000000002, 3.291661803348, 4.046326942878]}, {"abc": [0.25, 0.514243, 0.858618], "label": "F", "properties": {"magmom": 0.0}, "species": [{"element": "F", "occu": 1.0}], "xyz": [0.8494005, 2.710849458762, 5.790926776932]}, {"abc": [0.25, 0.014243, 0.641382], "label": "F", "properties": {"magmom": 0.0}, "species": [{"element": "F", "occu": 1.0}], "xyz": [0.8494005, 0.075082458762, 4.325784223068]}, {"abc": [0.75, 0.485757, 0.141382], "label": "F", "properties": {"magmom": 0.0}, "species": [{"element": "F", "occu": 1.0}], "xyz": [2.5482015000000002, 2.560684541238, 0.9535472230680001]}, {"abc": [0.75, 0.985757, 0.358618], "label": "F", "properties": {"magmom": 0.0}, "species": [{"element": "F", "occu": 1.0}], "xyz": [2.5482015000000002, 5.196451541238, 2.418689776932]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Orthorhombic", "hall": "-P 2ac 2n", "number": 62, "point_group": "mmm", "symbol": "Pnma", "symprec": 0.1, "version": "2.7.0"}}} | |
| {"cif": "# generated using pymatgen\ndata_MgF2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.75360866\n_cell_length_b 5.75360866\n_cell_length_c 5.75360866\n_cell_angle_alpha 140.20645447\n_cell_angle_beta 110.03467598\n_cell_angle_gamma 83.63023989\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MgF2\n_chemical_formula_sum 'Mg2 F4'\n_cell_volume 110.79280327\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 Mg Mg0 1 0.85450800 0.60450800 0.25000000 1.0\n Mg Mg1 1 0.14549200 0.39549200 0.75000000 1.0\n F F2 1 0.09088000 0.84088000 0.25000000 1.0\n F F3 1 0.50000000 0.50000000 0.00000000 1.0\n F F4 1 0.90912000 0.15912000 0.75000000 1.0\n F F5 1 0.00000000 0.50000000 0.50000000 1.0\n", "composition": {"F": 4.0, "Mg": 2.0}, "description": "", "elements": ["F", "Mg"], "formula": "MgF2", "identifiers": {"materials_project_id": "mp-1180279"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 6.4719, "density": 1.8675325568891141, "energy_above_hull": 0.10024060666666657, "formation_energy_per_atom": -3.717044148333333, "is_stable": false, "ordering": "NM", "theoretical": true, "total_magnetization": 0.0002144, "volume": 110.79280327387914}, "record_id": "mp-1180279", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 5.753608662719858, "alpha": 140.20645446595114, "b": 5.753608662719858, "beta": 110.03467598317303, "c": 5.753608662719858, "gamma": 83.63023989067632, "matrix": [[-1.958106, 3.298708, 4.288165], [1.958106, -3.298708, 4.288165], [1.958106, 3.298708, -4.288165]], "pbc": [true, true, true], "volume": 110.79280327387914}, "properties": {}, "sites": [{"abc": [0.854508, 0.604508, 0.25], "label": "Mg", "properties": {"magmom": -0.0}, "species": [{"element": "Mg", "occu": 1.0}], "xyz": [0.0, 1.6493539999999998, 5.18446009564]}, {"abc": [0.145492, 0.395492, 0.75], "label": "Mg", "properties": {"magmom": -0.0}, "species": [{"element": "Mg", "occu": 1.0}], "xyz": [1.958106, 1.649354, -0.8962950956400002]}, {"abc": [0.09088, 0.84088, 0.25], "label": "F", "properties": {"magmom": 0.0}, "species": [{"element": "F", "occu": 1.0}], "xyz": [1.9581059999999997, -1.6493540000000002, 2.9234993704]}, {"abc": [0.5, 0.5, 0.0], "label": "F", "properties": {"magmom": 0.0}, "species": [{"element": "F", "occu": 1.0}], "xyz": [0.0, 0.0, 4.288165]}, {"abc": [0.90912, 0.15912, 0.75], "label": "F", "properties": {"magmom": 0.0}, "species": [{"element": "F", "occu": 1.0}], "xyz": [-2.220446049250313e-16, 4.948062, 1.3646656296000002]}, {"abc": [0.0, 0.5, 0.5], "label": "F", "properties": {"magmom": 0.0}, "species": [{"element": "F", "occu": 1.0}], "xyz": [1.958106, 0.0, 0.0]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Orthorhombic", "hall": "-I 2b 2", "number": 74, "point_group": "mmm", "symbol": "Imma", "symprec": 0.1, "version": "2.7.0"}}} | |
| {"cif": "# generated using pymatgen\ndata_MgF3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.52452005\n_cell_length_b 4.52452005\n_cell_length_c 4.52452005\n_cell_angle_alpha 139.36120122\n_cell_angle_beta 139.36120122\n_cell_angle_gamma 58.82452020\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MgF3\n_chemical_formula_sum 'Mg1 F3'\n_cell_volume 38.91727245\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 Mg Mg0 1 0.00000000 0.00000000 0.00000000 1.0\n F F1 1 0.50000000 0.50000000 0.00000000 1.0\n F F2 1 0.75000000 0.25000000 0.50000000 1.0\n F F3 1 0.25000000 0.75000000 0.50000000 1.0\n", "composition": {"F": 3.0, "Mg": 1.0}, "description": "", "elements": ["F", "Mg"], "formula": "MgF3", "identifiers": {"materials_project_id": "mp-1185862"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 3.4689526228383465, "energy_above_hull": 0.4857661237500004, "formation_energy_per_atom": -2.3771974425, "is_stable": false, "ordering": "FM", "theoretical": true, "total_magnetization": 1.0001167, "volume": 38.91727245375986}, "record_id": "mp-1185862", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 4.524520054462462, "alpha": 139.36120122437248, "b": 4.524520054462462, "beta": 139.36120122437248, "c": 4.524520054462462, "gamma": 58.82452020333537, "matrix": [[-1.571154, 1.571154, 3.941349], [1.571154, -1.571154, 3.941349], [1.571154, 1.571154, -3.941349]], "pbc": [true, true, true], "volume": 38.91727245375986}, "properties": {}, "sites": [{"abc": [0.0, 0.0, 0.0], "label": "Mg", "properties": {"magmom": -0.003}, "species": [{"element": "Mg", "occu": 1.0}], "xyz": [0.0, 0.0, 0.0]}, {"abc": [0.5, 0.5, 0.0], "label": "F", "properties": {"magmom": 0.001}, "species": [{"element": "F", "occu": 1.0}], "xyz": [0.0, 0.0, 3.941349]}, {"abc": [0.75, 0.25, 0.5], "label": "F", "properties": {"magmom": 0.477}, "species": [{"element": "F", "occu": 1.0}], "xyz": [0.0, 1.571154, 1.9706745]}, {"abc": [0.25, 0.75, 0.5], "label": "F", "properties": {"magmom": 0.477}, "species": [{"element": "F", "occu": 1.0}], "xyz": [1.571154, 0.0, 1.9706745]}], "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"}}} | |
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