Buckets:
| {"cif": "# generated using pymatgen\ndata_Ca2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 14.09466566\n_cell_length_b 14.09466566\n_cell_length_c 7.91955095\n_cell_angle_alpha 81.96006313\n_cell_angle_beta 81.96006313\n_cell_angle_gamma 16.07113218\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ca2F\n_chemical_formula_sum 'Ca10 F5'\n_cell_volume 431.16934290\n_cell_formula_units_Z 5\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 Ca Ca0 1 0.99861600 0.99861600 0.00006100 1.0\n Ca Ca1 1 0.40357600 0.40357600 0.79903600 1.0\n Ca Ca2 1 0.80435300 0.80435300 0.60150700 1.0\n Ca Ca3 1 0.19952600 0.19952600 0.90161900 1.0\n Ca Ca4 1 0.20000600 0.20000600 0.39877500 1.0\n Ca Ca5 1 0.60637800 0.60637800 0.69799000 1.0\n Ca Ca6 1 0.59307200 0.59307200 0.20220900 1.0\n Ca Ca7 1 0.39548300 0.39548300 0.29723400 1.0\n Ca Ca8 1 0.00110000 0.00110000 0.50250300 1.0\n Ca Ca9 1 0.79435200 0.79435200 0.09972000 1.0\n F F10 1 0.04578400 0.04578400 0.22731000 1.0\n F F11 1 0.15376500 0.15376500 0.67247800 1.0\n F F12 1 0.95078800 0.95078800 0.76863300 1.0\n F F13 1 0.24650200 0.24650200 0.12679300 1.0\n F F14 1 0.35454800 0.35454800 0.57913300 1.0\n", "composition": {"Ca": 10.0, "F": 5.0}, "description": "", "elements": ["Ca", "F"], "formula": "Ca2F", "identifiers": {"materials_project_id": "mp-684949"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 1.909339834573187, "energy_above_hull": 0.12832112933333262, "formation_energy_per_atom": -1.982786655666667, "is_stable": false, "ordering": "NM", "theoretical": true, "total_magnetization": 0.5666557, "volume": 431.16934289974625}, "record_id": "mp-684949", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 14.094665659368193, "alpha": 81.96006312950618, "b": 14.094665659368193, "beta": 81.96006312950618, "c": 7.919550954267862, "gamma": 16.071132178238212, "matrix": [[1.970262, 13.956277, 0.0], [-1.970262, 13.956277, 0.0], [0.0, 1.118638, 7.840149]], "pbc": [true, true, true], "volume": 431.16934289974625}, "properties": {}, "sites": [{"abc": [0.998616, 0.998616, 6.1e-05], "label": "Ca", "properties": {"magmom": 0.008}, "species": [{"element": "Ca", "occu": 1.0}], "xyz": [0.0, 27.873991262182, 0.000478249089]}, {"abc": [0.403576, 0.403576, 0.799036], "label": "Ca", "properties": {"magmom": 0.014}, "species": [{"element": "Ca", "occu": 1.0}], "xyz": [0.0, 12.158668926072, 6.264561296364]}, {"abc": [0.804353, 0.804353, 0.601507], "label": "Ca", "properties": {"magmom": 0.021}, "species": [{"element": "Ca", "occu": 1.0}], "xyz": [0.0, 23.124415135028, 4.715904504543]}, {"abc": [0.199526, 0.199526, 0.901619], "label": "Ca", "properties": {"magmom": 0.005}, "species": [{"element": "Ca", "occu": 1.0}], "xyz": [0.0, 6.5778655243260005, 7.068827301231]}, {"abc": [0.200006, 0.200006, 0.398775], "label": "Ca", "properties": {"magmom": 0.006}, "species": [{"element": "Ca", "occu": 1.0}], "xyz": [0.0, 6.0287631437739995, 3.126455417475]}, {"abc": [0.606378, 0.606378, 0.69799], "label": "Ca", "properties": {"magmom": 0.013}, "species": [{"element": "Ca", "occu": 1.0}], "xyz": [0.0, 17.706356807031998, 5.47234560051]}, {"abc": [0.593072, 0.593072, 0.202209], "label": "Ca", "properties": {"magmom": 0.006}, "species": [{"element": "Ca", "occu": 1.0}], "xyz": [0.0, 16.780352897230003, 1.585348689141]}, {"abc": [0.395483, 0.395483, 0.297234], "label": "Ca", "properties": {"magmom": 0.02}, "species": [{"element": "Ca", "occu": 1.0}], "xyz": [0.0, 11.371437840874, 2.330358847866]}, {"abc": [0.0011, 0.0011, 0.502503], "label": "Ca", "properties": {"magmom": 0.003}, "species": [{"element": "Ca", "occu": 1.0}], "xyz": [0.0, 0.5928227603139999, 3.939698392947]}, {"abc": [0.794352, 0.794352, 0.09972], "label": "Ca", "properties": {"magmom": 0.007}, "species": [{"element": "Ca", "occu": 1.0}], "xyz": [0.0, 22.283943676367997, 0.78181965828]}, {"abc": [0.045784, 0.045784, 0.22731], "label": "F", "properties": {"magmom": -0.001}, "species": [{"element": "F", "occu": 1.0}], "xyz": [0.0, 1.532225976116, 1.7821442691900002]}, {"abc": [0.153765, 0.153765, 0.672478], "label": "F", "properties": {"magmom": 0.003}, "species": [{"element": "F", "occu": 1.0}], "xyz": [0.0, 5.0442333107740005, 5.272327719222]}, {"abc": [0.950788, 0.950788, 0.768633], "label": "F", "properties": {"magmom": 0.002}, "species": [{"element": "F", "occu": 1.0}], "xyz": [0.0, 27.398743474405997, 6.026197246317]}, {"abc": [0.246502, 0.246502, 0.126793], "label": "F", "properties": {"magmom": -0.002}, "species": [{"element": "F", "occu": 1.0}], "xyz": [0.0, 7.022335854042001, 0.9940760121569999]}, {"abc": [0.354548, 0.354548, 0.579133], "label": "F", "properties": {"magmom": 0.005}, "species": [{"element": "F", "occu": 1.0}], "xyz": [0.0, 10.544180376446, 4.540489010817001]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Monoclinic", "hall": "C -2y", "number": 8, "point_group": "m", "symbol": "Cm", "symprec": 0.1, "version": "2.7.0"}}} | |
| {"cif": "# generated using pymatgen\ndata_CaF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.95322005\n_cell_length_b 3.95322005\n_cell_length_c 6.43636800\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 120.00000077\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CaF\n_chemical_formula_sum 'Ca2 F2'\n_cell_volume 87.11109505\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 Ca Ca0 1 0.66666700 0.33333300 0.49987700 1.0\n Ca Ca1 1 0.33333300 0.66666700 0.99987700 1.0\n F F2 1 0.66666700 0.33333300 0.87512300 1.0\n F F3 1 0.33333300 0.66666700 0.37512300 1.0\n", "composition": {"Ca": 2.0, "F": 2.0}, "description": "", "elements": ["Ca", "F"], "formula": "CaF", "identifiers": {"materials_project_id": "mp-1183545"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 2.252265925779397, "energy_above_hull": 0.3654533474999999, "formation_energy_per_atom": -2.80120833, "is_stable": false, "ordering": "NM", "theoretical": true, "total_magnetization": 1.1897429, "volume": 87.1110950461353}, "record_id": "mp-1183545", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 3.9532200461169626, "alpha": 90.0, "b": 3.9532200461169626, "beta": 90.0, "c": 6.436368, "gamma": 120.00000077179456, "matrix": [[1.97661, -3.423589, 0.0], [1.97661, 3.423589, 0.0], [0.0, 0.0, 6.436368]], "pbc": [true, true, true], "volume": 87.1110950461353}, "properties": {}, "sites": [{"abc": [0.666667, 0.333333, 0.499877], "label": "Ca", "properties": {"magmom": 0.105}, "species": [{"element": "Ca", "occu": 1.0}], "xyz": [1.97661, -1.1411986157260003, 3.217392326736]}, {"abc": [0.333333, 0.666667, 0.999877], "label": "Ca", "properties": {"magmom": 0.112}, "species": [{"element": "Ca", "occu": 1.0}], "xyz": [1.97661, 1.1411986157260003, 6.435576326736]}, {"abc": [0.666667, 0.333333, 0.875123], "label": "F", "properties": {"magmom": 0.048}, "species": [{"element": "F", "occu": 1.0}], "xyz": [1.97661, -1.1411986157260003, 5.632613673264]}, {"abc": [0.333333, 0.666667, 0.375123], "label": "F", "properties": {"magmom": 0.05}, "species": [{"element": "F", "occu": 1.0}], "xyz": [1.97661, 1.1411986157260003, 2.414429673264]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Hexagonal", "hall": "P 6c -2c", "number": 186, "point_group": "6mm", "symbol": "P6_3mc", "symprec": 0.1, "version": "2.7.0"}}} | |
| {"cif": "# generated using pymatgen\ndata_CaF2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.90043766\n_cell_length_b 3.90043763\n_cell_length_c 3.90043800\n_cell_angle_alpha 59.99999685\n_cell_angle_beta 59.99999711\n_cell_angle_gamma 60.00000271\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CaF2\n_chemical_formula_sum 'Ca1 F2'\n_cell_volume 41.95899221\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 Ca Ca0 1 0.00000000 0.00000000 0.00000000 1.0\n F F1 1 0.75000000 0.75000000 0.75000000 1.0\n F F2 1 0.25000000 0.25000000 0.25000000 1.0\n", "composition": {"Ca": 1.0, "F": 2.0}, "description": "", "elements": ["Ca", "F"], "formula": "CaF2", "identifiers": {"materials_project_id": "mp-2741"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 7.1157, "density": 3.0898327035512185, "energy_above_hull": 0.0, "formation_energy_per_atom": -4.2222155699999995, "is_stable": true, "ordering": "Unknown", "theoretical": false, "total_magnetization": 1e-06, "volume": 41.95899220581091}, "record_id": "mp-2741", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 3.9004376588845773, "alpha": 59.99999684653458, "b": 3.900437628174305, "beta": 59.99999710698939, "c": 3.900438, "gamma": 60.00000270739696, "matrix": [[3.377878, 0.0, 1.950219], [1.125959, 3.184694, 1.950219], [0.0, 0.0, 3.900438]], "pbc": [true, true, true], "volume": 41.95899220581091}, "properties": {}, "sites": [{"abc": [0.0, 0.0, 0.0], "label": "Ca", "properties": {}, "species": [{"element": "Ca", "occu": 1.0}], "xyz": [0.0, 0.0, 0.0]}, {"abc": [0.75, 0.75, 0.75], "label": "F", "properties": {}, "species": [{"element": "F", "occu": 1.0}], "xyz": [3.37787775, 2.3885205, 5.850657]}, {"abc": [0.25, 0.25, 0.25], "label": "F", "properties": {}, "species": [{"element": "F", "occu": 1.0}], "xyz": [1.12595925, 0.7961735, 1.950219]}], "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_CaF2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.56361707\n_cell_length_b 5.92909833\n_cell_length_c 6.99178186\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 CaF2\n_chemical_formula_sum 'Ca4 F8'\n_cell_volume 147.72961075\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 Ca Ca0 1 0.25000000 0.74906968 0.38814077 1.0\n Ca Ca1 1 0.75000000 0.25093032 0.61185923 1.0\n Ca Ca2 1 0.25000000 0.24906968 0.11185923 1.0\n Ca Ca3 1 0.75000000 0.75093032 0.88814077 1.0\n F F4 1 0.25000000 0.97858423 0.66573719 1.0\n F F5 1 0.75000000 0.02141577 0.33426281 1.0\n F F6 1 0.25000000 0.47858423 0.83426281 1.0\n F F7 1 0.75000000 0.52141577 0.16573719 1.0\n F F8 1 0.75000000 0.14348926 0.92648095 1.0\n F F9 1 0.25000000 0.85651074 0.07351905 1.0\n F F10 1 0.75000000 0.64348926 0.57351905 1.0\n F F11 1 0.25000000 0.35651074 0.42648095 1.0\n", "composition": {"Ca": 4.0, "F": 8.0}, "description": "", "elements": ["Ca", "F"], "formula": "CaF2", "identifiers": {"materials_project_id": "mp-10464"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 7.467700000000001, "density": 3.5103664232073335, "energy_above_hull": 0.03464170166666669, "formation_energy_per_atom": -4.187573868333334, "is_stable": false, "ordering": "Unknown", "theoretical": false, "total_magnetization": 0.0, "volume": 147.72961075341038}, "record_id": "mp-10464", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 3.56361707, "alpha": 90.0, "b": 5.92909833, "beta": 90.0, "c": 6.99178186, "gamma": 90.0, "matrix": [[3.56361707, -0.0, 0.0], [-0.0, 5.92909833, 0.0], [0.0, 0.0, 6.99178186]], "pbc": [true, true, true], "volume": 147.72961075341038}, "properties": {}, "sites": [{"abc": [0.25, 0.74906968, 0.38814077], "label": "Ca", "properties": {}, "species": [{"element": "Ca", "occu": 1.0}], "xyz": [0.8909042675, 4.441307788741635, 2.7137955948124324]}, {"abc": [0.75, 0.25093032, 0.61185923], "label": "Ca", "properties": {}, "species": [{"element": "Ca", "occu": 1.0}], "xyz": [2.6727128025, 1.4877905412583656, 4.277986265187567]}, {"abc": [0.25, 0.24906968, 0.11185923], "label": "Ca", "properties": {}, "species": [{"element": "Ca", "occu": 1.0}], "xyz": [0.8909042675, 1.4767586237416344, 0.7820953351875678]}, {"abc": [0.75, 0.75093032, 0.88814077], "label": "Ca", "properties": {}, "species": [{"element": "Ca", "occu": 1.0}], "xyz": [2.6727128025, 4.452339706258366, 6.209686524812432]}, {"abc": [0.25, 0.97858423, 0.66573719], "label": "F", "properties": {}, "species": [{"element": "F", "occu": 1.0}], "xyz": [0.8909042675, 5.802122123857337, 4.654689208569373]}, {"abc": [0.75, 0.02141577, 0.33426281], "label": "F", "properties": {}, "species": [{"element": "F", "occu": 1.0}], "xyz": [2.6727128025, 0.1269762061426641, 2.3370926514306265]}, {"abc": [0.25, 0.47858423, 0.83426281], "label": "F", "properties": {}, "species": [{"element": "F", "occu": 1.0}], "xyz": [0.8909042675, 2.837572958857336, 5.832983581430627]}, {"abc": [0.75, 0.52141577, 0.16573719], "label": "F", "properties": {}, "species": [{"element": "F", "occu": 1.0}], "xyz": [2.6727128025, 3.091525371142664, 1.1587982785693733]}, {"abc": [0.75, 0.14348926, 0.92648095], "label": "F", "properties": {}, "species": [{"element": "F", "occu": 1.0}], "xyz": [2.6727128025, 0.8507619318389359, 6.477752699845566]}, {"abc": [0.25, 0.85651074, 0.07351905], "label": "F", "properties": {}, "species": [{"element": "F", "occu": 1.0}], "xyz": [0.8909042675, 5.078336398161065, 0.514029160154433]}, {"abc": [0.75, 0.64348926, 0.57351905], "label": "F", "properties": {}, "species": [{"element": "F", "occu": 1.0}], "xyz": [2.6727128025, 3.815311096838936, 4.009920090154433]}, {"abc": [0.25, 0.35651074, 0.42648095], "label": "F", "properties": {}, "species": [{"element": "F", "occu": 1.0}], "xyz": [0.8909042675, 2.113787233161064, 2.981861769845567]}], "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_CaF2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.74957300\n_cell_length_b 3.74957300\n_cell_length_c 3.02289400\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 CaF2\n_chemical_formula_sum 'Ca1 F2'\n_cell_volume 42.49976661\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 Ca Ca0 1 0.00000000 0.00000000 0.50000000 1.0\n F F1 1 0.00000000 0.50000000 0.00000000 1.0\n F F2 1 0.50000000 0.00000000 0.00000000 1.0\n", "composition": {"Ca": 1.0, "F": 2.0}, "description": "", "elements": ["Ca", "F"], "formula": "CaF2", "identifiers": {"materials_project_id": "mp-554355"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 5.1414, "density": 3.050517136270014, "energy_above_hull": 0.24025145999999964, "formation_energy_per_atom": -3.98196411, "is_stable": false, "ordering": "NM", "theoretical": true, "total_magnetization": 1.5e-06, "volume": 42.49976660812624}, "record_id": "mp-554355", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 3.749573, "alpha": 90.0, "b": 3.749573, "beta": 90.0, "c": 3.022894, "gamma": 90.0, "matrix": [[3.749573, 0.0, 0.0], [0.0, 3.749573, 0.0], [0.0, 0.0, 3.022894]], "pbc": [true, true, true], "volume": 42.49976660812624}, "properties": {}, "sites": [{"abc": [0.0, 0.0, 0.5], "label": "Ca", "properties": {"magmom": -0.0}, "species": [{"element": "Ca", "occu": 1.0}], "xyz": [0.0, 0.0, 1.511447]}, {"abc": [0.0, 0.5, 0.0], "label": "F", "properties": {"magmom": 0.0}, "species": [{"element": "F", "occu": 1.0}], "xyz": [0.0, 1.8747865, 0.0]}, {"abc": [0.5, 0.0, 0.0], "label": "F", "properties": {"magmom": 0.0}, "species": [{"element": "F", "occu": 1.0}], "xyz": [1.8747865, 0.0, 0.0]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Tetragonal", "hall": "-P 4 2", "number": 123, "point_group": "4/mmm", "symbol": "P4/mmm", "symprec": 0.1, "version": "2.7.0"}}} | |
| {"cif": "# generated using pymatgen\ndata_CaF2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.53250200\n_cell_length_b 4.16743900\n_cell_length_c 5.97777800\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 CaF2\n_chemical_formula_sum 'Ca2 F4'\n_cell_volume 88.00177874\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 Ca Ca0 1 0.00000000 0.14496700 0.70191100 1.0\n Ca Ca1 1 0.00000000 0.85503300 0.20191100 1.0\n F F2 1 0.50000000 0.08963500 0.98008100 1.0\n F F3 1 0.00000000 0.63318000 0.85100800 1.0\n F F4 1 0.00000000 0.36682000 0.35100800 1.0\n F F5 1 0.50000000 0.91036500 0.48008100 1.0\n", "composition": {"Ca": 2.0, "F": 4.0}, "description": "", "elements": ["Ca", "F"], "formula": "CaF2", "identifiers": {"materials_project_id": "mp-560030"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 6.2538, "density": 2.9464464964984693, "energy_above_hull": 0.1823304349999999, "formation_energy_per_atom": -4.039885135, "is_stable": false, "ordering": "NM", "theoretical": true, "total_magnetization": 1.8e-06, "volume": 88.00177873898996}, "record_id": "mp-560030", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 3.532502, "alpha": 90.0, "b": 4.167439, "beta": 90.0, "c": 5.977778, "gamma": 90.0, "matrix": [[3.532502, 0.0, 0.0], [0.0, 4.167439, 0.0], [0.0, 0.0, 5.977778]], "pbc": [true, true, true], "volume": 88.00177873898996}, "properties": {}, "sites": [{"abc": [0.0, 0.144967, 0.701911], "label": "Ca", "properties": {"magmom": 0.0}, "species": [{"element": "Ca", "occu": 1.0}], "xyz": [0.0, 0.604141129513, 4.195868133757999]}, {"abc": [0.0, 0.855033, 0.201911], "label": "Ca", "properties": {"magmom": 0.0}, "species": [{"element": "Ca", "occu": 1.0}], "xyz": [0.0, 3.563297870487, 1.206979133758]}, {"abc": [0.5, 0.089635, 0.980081], "label": "F", "properties": {"magmom": 0.0}, "species": [{"element": "F", "occu": 1.0}], "xyz": [1.766251, 0.373548394765, 5.858706640018]}, {"abc": [0.0, 0.63318, 0.851008], "label": "F", "properties": {"magmom": -0.0}, "species": [{"element": "F", "occu": 1.0}], "xyz": [0.0, 2.6387390260199997, 5.0871369002239994]}, {"abc": [0.0, 0.36682, 0.351008], "label": "F", "properties": {"magmom": -0.0}, "species": [{"element": "F", "occu": 1.0}], "xyz": [0.0, 1.5286999739799998, 2.098247900224]}, {"abc": [0.5, 0.910365, 0.480081], "label": "F", "properties": {"magmom": 0.0}, "species": [{"element": "F", "occu": 1.0}], "xyz": [1.766251, 3.7938906052349997, 2.8698176400179998]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Orthorhombic", "hall": "P 2c -2", "number": 26, "point_group": "mm2", "symbol": "Pmc2_1", "symprec": 0.1, "version": "2.7.0"}}} | |
| {"cif": "# generated using pymatgen\ndata_CaF3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.94216487\n_cell_length_b 4.94216487\n_cell_length_c 4.50730300\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 119.99998486\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CaF3\n_chemical_formula_sum 'Ca2 F6'\n_cell_volume 95.34148469\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 Ca Ca0 1 0.33333300 0.66666700 0.75000000 1.0\n Ca Ca1 1 0.66666700 0.33333300 0.25000000 1.0\n F F2 1 0.17634100 0.35268100 0.25000000 1.0\n F F3 1 0.64731900 0.82365900 0.25000000 1.0\n F F4 1 0.17634100 0.82365900 0.25000000 1.0\n F F5 1 0.82365900 0.64731900 0.75000000 1.0\n F F6 1 0.35268100 0.17634100 0.75000000 1.0\n F F7 1 0.82365900 0.17634100 0.75000000 1.0\n", "composition": {"Ca": 2.0, "F": 6.0}, "description": "", "elements": ["Ca", "F"], "formula": "CaF3", "identifiers": {"materials_project_id": "mp-1183589"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 3.3814001872948274, "energy_above_hull": 0.1488350900000004, "formation_energy_per_atom": -3.0178265874999997, "is_stable": false, "ordering": "FM", "theoretical": true, "total_magnetization": 2.0002909, "volume": 95.34148468550097}, "record_id": "mp-1183589", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 4.942164869213592, "alpha": 90.0, "b": 4.942164869213592, "beta": 90.0, "c": 4.507303, "gamma": 119.99998486245777, "matrix": [[2.471083, -4.28004, 0.0], [2.471083, 4.28004, 0.0], [0.0, 0.0, 4.507303]], "pbc": [true, true, true], "volume": 95.34148468550097}, "properties": {}, "sites": [{"abc": [0.333333, 0.666667, 0.75], "label": "Ca", "properties": {"magmom": -0.009}, "species": [{"element": "Ca", "occu": 1.0}], "xyz": [2.471083, 1.42668285336, 3.38047725]}, {"abc": [0.666667, 0.333333, 0.25], "label": "Ca", "properties": {"magmom": -0.009}, "species": [{"element": "Ca", "occu": 1.0}], "xyz": [2.471083, -1.42668285336, 1.12682575]}, {"abc": [0.176341, 0.352681, 0.25], "label": "F", "properties": {"magmom": 0.363}, "species": [{"element": "F", "occu": 1.0}], "xyz": [1.3072572708260002, 0.7547422536000001, 1.12682575]}, {"abc": [0.647319, 0.823659, 0.25], "label": "F", "properties": {"magmom": 0.148}, "species": [{"element": "F", "occu": 1.0}], "xyz": [3.6349087291740005, 0.7547422536000004, 1.12682575]}, {"abc": [0.176341, 0.823659, 0.25], "label": "F", "properties": {"magmom": 0.439}, "species": [{"element": "F", "occu": 1.0}], "xyz": [2.471083, 2.7705469327200003, 1.12682575]}, {"abc": [0.823659, 0.647319, 0.75], "label": "F", "properties": {"magmom": 0.357}, "species": [{"element": "F", "occu": 1.0}], "xyz": [3.6349087291740005, -0.7547422536000004, 3.38047725]}, {"abc": [0.352681, 0.176341, 0.75], "label": "F", "properties": {"magmom": 0.141}, "species": [{"element": "F", "occu": 1.0}], "xyz": [1.3072572708260002, -0.7547422536000001, 3.38047725]}, {"abc": [0.823659, 0.176341, 0.75], "label": "F", "properties": {"magmom": 0.433}, "species": [{"element": "F", "occu": 1.0}], "xyz": [2.471083, -2.7705469327200003, 3.38047725]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Hexagonal", "hall": "-P 6c 2c", "number": 194, "point_group": "6/mmm", "symbol": "P6_3/mmc", "symprec": 0.1, "version": "2.7.0"}}} | |
| {"cif": "# generated using pymatgen\ndata_CaF3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.19537598\n_cell_length_b 4.19537598\n_cell_length_c 4.19537598\n_cell_angle_alpha 126.16099866\n_cell_angle_beta 126.16099866\n_cell_angle_gamma 79.62368947\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CaF3\n_chemical_formula_sum 'Ca1 F3'\n_cell_volume 46.50649908\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 Ca Ca0 1 0.00000000 0.00000000 0.00000000 1.0\n F F1 1 0.75000000 0.25000000 0.50000000 1.0\n F F2 1 0.25000000 0.75000000 0.50000000 1.0\n F F3 1 0.50000000 0.50000000 0.00000000 1.0\n", "composition": {"Ca": 1.0, "F": 3.0}, "description": "", "elements": ["Ca", "F"], "formula": "CaF3", "identifiers": {"materials_project_id": "mp-1183590"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 3.4660501281241816, "energy_above_hull": 0.14284861875000043, "formation_energy_per_atom": -3.0238130587499996, "is_stable": false, "ordering": "FM", "theoretical": true, "total_magnetization": 1.0036018, "volume": 46.50649907752422}, "record_id": "mp-1183590", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 4.19537598098037, "alpha": 126.16099866372515, "b": 4.19537598098037, "beta": 126.16099866372515, "c": 4.19537598098037, "gamma": 79.62368947044384, "matrix": [[-1.899407, 1.899407, 3.222683], [1.899407, -1.899407, 3.222683], [1.899407, 1.899407, -3.222683]], "pbc": [true, true, true], "volume": 46.50649907752422}, "properties": {}, "sites": [{"abc": [0.0, 0.0, 0.0], "label": "Ca", "properties": {"magmom": -0.003}, "species": [{"element": "Ca", "occu": 1.0}], "xyz": [0.0, 0.0, 0.0]}, {"abc": [0.75, 0.25, 0.5], "label": "F", "properties": {"magmom": 0.213}, "species": [{"element": "F", "occu": 1.0}], "xyz": [0.0, 1.899407, 1.6113415]}, {"abc": [0.25, 0.75, 0.5], "label": "F", "properties": {"magmom": 0.213}, "species": [{"element": "F", "occu": 1.0}], "xyz": [1.899407, 0.0, 1.6113415]}, {"abc": [0.5, 0.5, 0.0], "label": "F", "properties": {"magmom": 0.494}, "species": [{"element": "F", "occu": 1.0}], "xyz": [0.0, 0.0, 3.222683]}], "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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