Buckets:
| {"cif": "# generated using pymatgen\ndata_Zr10C9\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.81799141\n_cell_length_b 8.81799141\n_cell_length_c 11.05363520\n_cell_angle_alpha 62.92424593\n_cell_angle_beta 62.92424593\n_cell_angle_gamma 44.54408168\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Zr10C9\n_chemical_formula_sum 'Zr20 C18'\n_cell_volume 524.92915239\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 Zr Zr0 1 0.22326917 0.47874042 0.94737650 1.0\n Zr Zr1 1 0.72120405 0.96671728 0.95638962 1.0\n Zr Zr2 1 0.56316682 0.33163549 0.64850425 1.0\n Zr Zr3 1 0.43683318 0.66836451 0.35149575 1.0\n Zr Zr4 1 0.27879595 0.03328272 0.04361038 1.0\n Zr Zr5 1 0.08237162 0.81352820 0.64471915 1.0\n Zr Zr6 1 0.12325720 0.37216539 0.75029363 1.0\n Zr Zr7 1 0.91762838 0.18647180 0.35528085 1.0\n Zr Zr8 1 0.96671728 0.72120405 0.45638962 1.0\n Zr Zr9 1 0.77673083 0.52125958 0.05262350 1.0\n Zr Zr10 1 0.62783461 0.87674280 0.74970637 1.0\n Zr Zr11 1 0.81352820 0.08237162 0.14471915 1.0\n Zr Zr12 1 0.47874042 0.22326917 0.44737650 1.0\n Zr Zr13 1 0.66836451 0.43683318 0.85149575 1.0\n Zr Zr14 1 0.52125958 0.77673083 0.55262350 1.0\n Zr Zr15 1 0.33163549 0.56316682 0.14850425 1.0\n Zr Zr16 1 0.37216539 0.12325720 0.25029363 1.0\n Zr Zr17 1 0.18647180 0.91762838 0.85528085 1.0\n Zr Zr18 1 0.03328272 0.27879595 0.54361038 1.0\n Zr Zr19 1 0.87674280 0.62783461 0.24970637 1.0\n C C20 1 0.07616014 0.32076233 0.15000089 1.0\n C C21 1 0.92383986 0.67923767 0.84999911 1.0\n C C22 1 0.57476831 0.82751862 0.14769900 1.0\n C C23 1 0.77674012 0.02457676 0.55017453 1.0\n C C24 1 0.42523169 0.17248138 0.85230100 1.0\n C C25 1 0.62320866 0.37679134 0.25000000 1.0\n C C26 1 0.27562981 0.52836954 0.55117928 1.0\n C C27 1 0.47163046 0.72437019 0.94882072 1.0\n C C28 1 0.32076233 0.07616014 0.65000089 1.0\n C C29 1 0.17248138 0.42523169 0.35230100 1.0\n C C30 1 0.97542324 0.22325988 0.94982547 1.0\n C C31 1 0.82751862 0.57476831 0.64769900 1.0\n C C32 1 0.02457676 0.77674012 0.05017453 1.0\n C C33 1 0.67923767 0.92383986 0.34999911 1.0\n C C34 1 0.72437019 0.47163046 0.44882072 1.0\n C C35 1 0.52836954 0.27562981 0.05117928 1.0\n C C36 1 0.37679134 0.62320866 0.75000000 1.0\n C C37 1 0.22325988 0.97542324 0.44982547 1.0\n", "composition": {"C": 18.0, "Zr": 20.0}, "description": "", "elements": ["C", "Zr"], "formula": "Zr10C9", "identifiers": {"materials_project_id": "mp-684623"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 6.455378909268918, "energy_above_hull": 0.0, "formation_energy_per_atom": -0.9983573618421067, "is_stable": true, "ordering": "Unknown", "theoretical": true, "total_magnetization": 5e-07, "volume": 524.9291523862418}, "record_id": "mp-684623", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 8.817991406705715, "alpha": 62.92424593305243, "b": 8.817991406705715, "beta": 62.92424593305243, "c": 11.053635199712089, "gamma": 44.54408167966666, "matrix": [[3.34205958, 8.16012254, 0.00321631], [-3.34205958, 8.16012254, 0.00321631], [0.0, 5.43308882, 9.62623483]], "pbc": [true, true, true], "volume": 524.9291523862418}, "properties": {}, "sites": [{"abc": [0.22326917, 0.47874042, 0.9473765], "label": "Zr", "properties": {}, "species": [{"element": "Zr", "occu": 1.0}], "xyz": [-0.8538001384770749, 10.875664949135889, 9.121926541887907]}, {"abc": [0.72120405, 0.96671728, 0.95638962], "label": "Zr", "properties": {}, "species": [{"element": "Zr", "occu": 1.0}], "xyz": [-0.8205198423382432, 18.969794642665825, 9.211859949347357]}, {"abc": [0.56316682, 0.33163549, 0.64850425], "label": "Zr", "properties": {}, "species": [{"element": "Zr", "occu": 1.0}], "xyz": [0.7737914994966413, 10.82507768907255, 6.245532160370703]}, {"abc": [0.43683318, 0.66836451, 0.35149575], "label": "Zr", "properties": {}, "species": [{"element": "Zr", "occu": 1.0}], "xyz": [-0.7737914994966415, 10.928256210927447, 3.3871352896292963]}, {"abc": [0.27879595, 0.03328272, 0.04361038], "label": "Zr", "properties": {}, "species": [{"element": "Zr", "occu": 1.0}], "xyz": [0.8205198423382434, 2.783539257334173, 0.42080750065264305]}, {"abc": [0.08237162, 0.8135282, 0.64471915], "label": "Zr", "properties": {}, "species": [{"element": "Zr", "occu": 1.0}], "xyz": [-2.4435688526690367, 10.813468720668846, 6.2090994288480585]}, {"abc": [0.1232572, 0.37216539, 0.75029363], "label": "Zr", "properties": {}, "species": [{"element": "Zr", "occu": 1.0}], "xyz": [-0.8318660009299601, 8.119120976354395, 7.224096106463576]}, {"abc": [0.91762838, 0.1864718, 0.35528085], "label": "Zr", "properties": {}, "species": [{"element": "Zr", "occu": 1.0}], "xyz": [2.4435688526690367, 10.939865179331154, 3.423568021151941]}, {"abc": [0.96671728, 0.72120405, 0.45638962], "label": "Zr", "properties": {}, "species": [{"element": "Zr", "occu": 1.0}], "xyz": [0.8205198423382432, 16.253250232665824, 4.398742534347356]}, {"abc": [0.77673083, 0.52125958, 0.0526235], "label": "Zr", "properties": {}, "species": [{"element": "Zr", "occu": 1.0}], "xyz": [0.8538001384770753, 10.877668950864111, 0.510740908112092]}, {"abc": [0.62783461, 0.8767428, 0.74970637], "label": "Zr", "properties": {}, "species": [{"element": "Zr", "occu": 1.0}], "xyz": [-0.8318660009299603, 16.350757333645603, 7.221688758536423]}, {"abc": [0.8135282, 0.08237162, 0.14471915], "label": "Zr", "properties": {}, "species": [{"element": "Zr", "occu": 1.0}], "xyz": [2.4435688526690367, 8.096924310668847, 1.3959820138480585]}, {"abc": [0.47874042, 0.22326917, 0.4473765], "label": "Zr", "properties": {}, "species": [{"element": "Zr", "occu": 1.0}], "xyz": [0.8538001384770749, 8.159120539135888, 4.308809126887907]}, {"abc": [0.66836451, 0.43683318, 0.85149575], "label": "Zr", "properties": {}, "species": [{"element": "Zr", "occu": 1.0}], "xyz": [0.7737914994966415, 13.644800620927448, 8.200252704629296]}, {"abc": [0.52125958, 0.77673083, 0.5526235], "label": "Zr", "properties": {}, "species": [{"element": "Zr", "occu": 1.0}], "xyz": [-0.8538001384770753, 13.59421336086411, 5.323858323112092]}, {"abc": [0.33163549, 0.56316682, 0.14850425], "label": "Zr", "properties": {}, "species": [{"element": "Zr", "occu": 1.0}], "xyz": [-0.7737914994966413, 8.108533279072551, 1.4324147453707037]}, {"abc": [0.37216539, 0.1232572, 0.25029363], "label": "Zr", "properties": {}, "species": [{"element": "Zr", "occu": 1.0}], "xyz": [0.8318660009299601, 5.402576566354395, 2.4109786914635754]}, {"abc": [0.1864718, 0.91762838, 0.85528085], "label": "Zr", "properties": {}, "species": [{"element": "Zr", "occu": 1.0}], "xyz": [-2.4435688526690367, 13.656409589331155, 8.23668543615194]}, {"abc": [0.03328272, 0.27879595, 0.54361038], "label": "Zr", "properties": {}, "species": [{"element": "Zr", "occu": 1.0}], "xyz": [-0.8205198423382434, 5.500083667334173, 5.233924915652643]}, {"abc": [0.8767428, 0.62783461, 0.24970637], "label": "Zr", "properties": {}, "species": [{"element": "Zr", "occu": 1.0}], "xyz": [0.8318660009299603, 13.634212923645604, 2.4085713435364244]}, {"abc": [0.07616014, 0.32076233, 0.15000089], "label": "C", "properties": {}, "species": [{"element": "C", "occu": 1.0}], "xyz": [-0.8174750923784802, 4.053904152528523, 1.4452204175584842]}, {"abc": [0.92383986, 0.67923767, 0.84999911], "label": "C", "properties": {}, "species": [{"element": "C", "occu": 1.0}], "xyz": [0.8174750923784799, 17.699429747471477, 8.187447032441515]}, {"abc": [0.57476831, 0.82751862, 0.147699], "label": "C", "properties": {}, "species": [{"element": "C", "occu": 1.0}], "xyz": [-0.8447065948834698, 12.245294970665581, 1.4262954476319982]}, {"abc": [0.77674012, 0.02457676, 0.55017453], "label": "C", "properties": {}, "species": [{"element": "C", "occu": 1.0}], "xyz": [2.513774763012989, 9.52799102216223, 5.298686506759193]}, {"abc": [0.42523169, 0.17248138, 0.852301], "label": "C", "properties": {}, "species": [{"element": "C", "occu": 1.0}], "xyz": [0.8447065948834699, 9.508038929334418, 8.206372002368001]}, {"abc": [0.62320866, 0.37679134, 0.25], "label": "C", "properties": {}, "species": [{"element": "C", "occu": 1.0}], "xyz": [0.8235413649839256, 9.518394745, 2.4097750175]}, {"abc": [0.27562981, 0.52836954, 0.55117928], "label": "C", "properties": {}, "species": [{"element": "C", "occu": 1.0}], "xyz": [-0.8446712358931135, 9.555339202064, 5.308367093859721]}, {"abc": [0.47163046, 0.72437019, 0.94882072], "label": "C", "properties": {}, "species": [{"element": "C", "occu": 1.0}], "xyz": [-0.8446712358931137, 14.914539107936001, 9.137417771140278]}, {"abc": [0.32076233, 0.07616014, 0.65000089], "label": "C", "properties": {}, "species": [{"element": "C", "occu": 1.0}], "xyz": [0.8174750923784802, 6.770448562528523, 6.258337832558484]}, {"abc": [0.17248138, 0.42523169, 0.352301], "label": "C", "properties": {}, "species": [{"element": "C", "occu": 1.0}], "xyz": [-0.8447065948834699, 6.791494519334417, 3.3932545873680016]}, {"abc": [0.97542324, 0.22325988, 0.94982547], "label": "C", "properties": {}, "species": [{"element": "C", "occu": 1.0}], "xyz": [2.5137747630129885, 14.941887287837769, 9.147098358240806]}, {"abc": [0.82751862, 0.57476831, 0.647699], "label": "C", "properties": {}, "species": [{"element": "C", "occu": 1.0}], "xyz": [0.8447065948834698, 14.96183938066558, 6.2394128626319985]}, {"abc": [0.02457676, 0.77674012, 0.05017453], "label": "C", "properties": {}, "species": [{"element": "C", "occu": 1.0}], "xyz": [-2.513774763012989, 6.8114466121622295, 0.4855690917591927]}, {"abc": [0.67923767, 0.92383986, 0.34999911], "label": "C", "properties": {}, "species": [{"element": "C", "occu": 1.0}], "xyz": [-0.8174750923784799, 14.982885337471476, 3.374329617441515]}, {"abc": [0.72437019, 0.47163046, 0.44882072], "label": "C", "properties": {}, "species": [{"element": "C", "occu": 1.0}], "xyz": [0.8446712358931137, 12.197994697936, 4.324300356140279]}, {"abc": [0.52836954, 0.27562981, 0.05117928], "label": "C", "properties": {}, "species": [{"element": "C", "occu": 1.0}], "xyz": [0.8446712358931135, 6.838794792063998, 0.4952496788597209]}, {"abc": [0.37679134, 0.62320866, 0.75], "label": "C", "properties": {}, "species": [{"element": "C", "occu": 1.0}], "xyz": [-0.8235413649839256, 12.234939155, 7.222892432499999]}, {"abc": [0.22325988, 0.97542324, 0.44982547], "label": "C", "properties": {}, "species": [{"element": "C", "occu": 1.0}], "xyz": [-2.5137747630129885, 12.225342877837768, 4.333980943240807]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Monoclinic", "hall": "-C 2yc", "number": 15, "point_group": "2/m", "symbol": "C2/c", "symprec": 0.1, "version": "2.7.0"}}} | |
| {"cif": "# generated using pymatgen\ndata_Zr3C\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.89925775\n_cell_length_b 5.89925775\n_cell_length_c 4.63969700\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 119.99999717\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Zr3C\n_chemical_formula_sum 'Zr6 C2'\n_cell_volume 139.83471663\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 Zr Zr0 1 0.17542400 0.35084900 0.25000000 1.0\n Zr Zr1 1 0.64915100 0.82457600 0.25000000 1.0\n Zr Zr2 1 0.17542400 0.82457600 0.25000000 1.0\n Zr Zr3 1 0.82457600 0.64915100 0.75000000 1.0\n Zr Zr4 1 0.35084900 0.17542400 0.75000000 1.0\n Zr Zr5 1 0.82457600 0.17542400 0.75000000 1.0\n C C6 1 0.33333300 0.66666700 0.75000000 1.0\n C C7 1 0.66666700 0.33333300 0.25000000 1.0\n", "composition": {"C": 2.0, "Zr": 6.0}, "description": "", "elements": ["C", "Zr"], "formula": "Zr3C", "identifiers": {"materials_project_id": "mp-1188023"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 6.784971516147129, "energy_above_hull": 1.1510861962499987, "formation_energy_per_atom": 0.6059553452500026, "is_stable": false, "ordering": "NM", "theoretical": true, "total_magnetization": 0.0003158, "volume": 139.83471663383907}, "record_id": "mp-1188023", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 5.899257747572147, "alpha": 90.0, "b": 5.899257747572147, "beta": 90.0, "c": 4.639697, "gamma": 119.99999716905194, "matrix": [[2.949629, -5.108907, 0.0], [2.949629, 5.108907, 0.0], [0.0, 0.0, 4.639697]], "pbc": [true, true, true], "volume": 139.83471663383907}, "properties": {}, "sites": [{"abc": [0.175424, 0.350849, 0.25], "label": "Zr", "properties": {"magmom": 0.0}, "species": [{"element": "Zr", "occu": 1.0}], "xyz": [1.552310102717, 0.8962300104750002, 1.15992425]}, {"abc": [0.649151, 0.824576, 0.25], "label": "Zr", "properties": {"magmom": 0.0}, "species": [{"element": "Zr", "occu": 1.0}], "xyz": [4.346947897283, 0.8962300104750001, 1.15992425]}, {"abc": [0.175424, 0.824576, 0.25], "label": "Zr", "properties": {"magmom": 0.0}, "species": [{"element": "Zr", "occu": 1.0}], "xyz": [2.949629, 3.3164571968640004, 1.15992425]}, {"abc": [0.824576, 0.649151, 0.75], "label": "Zr", "properties": {"magmom": 0.0}, "species": [{"element": "Zr", "occu": 1.0}], "xyz": [4.346947897283, -0.8962300104750001, 3.47977275]}, {"abc": [0.350849, 0.175424, 0.75], "label": "Zr", "properties": {"magmom": 0.0}, "species": [{"element": "Zr", "occu": 1.0}], "xyz": [1.552310102717, -0.8962300104750002, 3.47977275]}, {"abc": [0.824576, 0.175424, 0.75], "label": "Zr", "properties": {"magmom": 0.0}, "species": [{"element": "Zr", "occu": 1.0}], "xyz": [2.949629, -3.3164571968640004, 3.47977275]}, {"abc": [0.333333, 0.666667, 0.75], "label": "C", "properties": {"magmom": 0.0}, "species": [{"element": "C", "occu": 1.0}], "xyz": [2.949629, 1.7029724059380003, 3.47977275]}, {"abc": [0.666667, 0.333333, 0.25], "label": "C", "properties": {"magmom": 0.0}, "species": [{"element": "C", "occu": 1.0}], "xyz": [2.949629, -1.7029724059380003, 1.15992425]}], "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_ZrC\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.33249812\n_cell_length_b 3.33249961\n_cell_length_c 3.33250012\n_cell_angle_alpha 60.00002562\n_cell_angle_beta 60.00001090\n_cell_angle_gamma 60.00002210\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ZrC\n_chemical_formula_sum 'Zr1 C1'\n_cell_volume 26.16949786\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 Zr Zr0 1 -0.00000000 0.00000000 0.00000000 1.0\n C C1 1 0.50000000 0.50000000 0.50000000 1.0\n", "composition": {"C": 1.0, "Zr": 1.0}, "description": "", "elements": ["C", "Zr"], "formula": "ZrC", "identifiers": {"materials_project_id": "mp-2795"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 6.550574777068193, "energy_above_hull": 0.0, "formation_energy_per_atom": -1.0136533575000009, "is_stable": true, "ordering": "Unknown", "theoretical": false, "total_magnetization": 1.1e-06, "volume": 26.16949786121813}, "record_id": "mp-2795", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 3.3324981234818902, "alpha": 60.000025620033696, "b": 3.3324996131221782, "beta": 60.000010900414466, "c": 3.33250012, "gamma": 60.000022101183696, "matrix": [[2.88602834, -1e-08, 1.66624853], [0.96200944, 2.72097544, 1.66624853], [-2e-08, -1e-08, 3.33250012]], "pbc": [true, true, true], "volume": 26.16949786121813}, "properties": {}, "sites": [{"abc": [-0.0, 0.0, 0.0], "label": "Zr", "properties": {}, "species": [{"element": "Zr", "occu": 1.0}], "xyz": [0.0, 0.0, 0.0]}, {"abc": [0.5, 0.5, 0.5], "label": "C", "properties": {}, "species": [{"element": "C", "occu": 1.0}], "xyz": [1.9240188800000002, 1.3604877100000001, 3.33249859]}], "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_ZrC\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.93476800\n_cell_length_b 2.93476800\n_cell_length_c 2.93476800\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 ZrC\n_chemical_formula_sum 'Zr1 C1'\n_cell_volume 25.27675535\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 Zr Zr0 1 0.00000000 0.00000000 0.00000000 1.0\n C C1 1 0.50000000 0.50000000 0.50000000 1.0\n", "composition": {"C": 1.0, "Zr": 1.0}, "description": "", "elements": ["C", "Zr"], "formula": "ZrC", "identifiers": {"materials_project_id": "mp-1009878"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 6.7819326593162454, "energy_above_hull": 1.219416865000003, "formation_energy_per_atom": 0.20576350750000216, "is_stable": false, "ordering": "NM", "theoretical": true, "total_magnetization": 0.0003626, "volume": 25.276755348307837}, "record_id": "mp-1009878", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 2.934768, "alpha": 90.0, "b": 2.934768, "beta": 90.0, "c": 2.934768, "gamma": 90.0, "matrix": [[2.934768, 0.0, 0.0], [0.0, 2.934768, 0.0], [0.0, 0.0, 2.934768]], "pbc": [true, true, true], "volume": 25.276755348307837}, "properties": {}, "sites": [{"abc": [0.0, 0.0, 0.0], "label": "Zr", "properties": {"magmom": 0.0}, "species": [{"element": "Zr", "occu": 1.0}], "xyz": [0.0, 0.0, 0.0]}, {"abc": [0.5, 0.5, 0.5], "label": "C", "properties": {"magmom": 0.0}, "species": [{"element": "C", "occu": 1.0}], "xyz": [1.467384, 1.467384, 1.467384]}], "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_ZrC\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.61059470\n_cell_length_b 3.61059470\n_cell_length_c 3.61059470\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 ZrC\n_chemical_formula_sum 'Zr1 C1'\n_cell_volume 33.28290496\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 Zr Zr0 1 0.00000000 0.00000000 0.00000000 1.0\n C C1 1 0.25000000 0.25000000 0.25000000 1.0\n", "composition": {"C": 1.0, "Zr": 1.0}, "description": "", "elements": ["C", "Zr"], "formula": "ZrC", "identifiers": {"materials_project_id": "mp-1009894"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.48009999999999975, "density": 5.150549593157213, "energy_above_hull": 0.6132527400000001, "formation_energy_per_atom": -0.4004006175000008, "is_stable": false, "ordering": "NM", "theoretical": true, "total_magnetization": 0.0002096, "volume": 33.28290496338164}, "record_id": "mp-1009894", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 3.6105947049692517, "alpha": 59.99999999999999, "b": 3.6105947049692517, "beta": 59.99999999999999, "c": 3.6105947049692517, "gamma": 59.99999999999999, "matrix": [[0.0, 2.553076, 2.553076], [2.553076, 0.0, 2.553076], [2.553076, 2.553076, 0.0]], "pbc": [true, true, true], "volume": 33.28290496338164}, "properties": {}, "sites": [{"abc": [0.0, 0.0, 0.0], "label": "Zr", "properties": {"magmom": -0.0}, "species": [{"element": "Zr", "occu": 1.0}], "xyz": [0.0, 0.0, 0.0]}, {"abc": [0.25, 0.25, 0.25], "label": "C", "properties": {"magmom": 0.0}, "species": [{"element": "C", "occu": 1.0}], "xyz": [1.276538, 1.276538, 1.276538]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Cubic", "hall": "F -4 2 3", "number": 216, "point_group": "-43m", "symbol": "F-43m", "symprec": 0.1, "version": "2.7.0"}}} | |
| {"cif": "# generated using pymatgen\ndata_ZrC\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.39147654\n_cell_length_b 3.39147654\n_cell_length_c 5.29005300\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 120.00001060\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ZrC\n_chemical_formula_sum 'Zr2 C2'\n_cell_volume 52.69485865\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 Zr Zr0 1 0.66666700 0.33333300 0.75000000 1.0\n Zr Zr1 1 0.33333300 0.66666700 0.25000000 1.0\n C C2 1 0.00000000 0.00000000 0.50000000 1.0\n C C3 1 0.00000000 0.00000000 0.00000000 1.0\n", "composition": {"C": 2.0, "Zr": 2.0}, "description": "", "elements": ["C", "Zr"], "formula": "ZrC", "identifiers": {"materials_project_id": "mp-1014307"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 6.506336937444277, "energy_above_hull": 0.1685184349999993, "formation_energy_per_atom": -0.8451349225000016, "is_stable": false, "ordering": "NM", "theoretical": true, "total_magnetization": 0.0009774, "volume": 52.6948586482434}, "record_id": "mp-1014307", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 3.391476543582308, "alpha": 90.0, "b": 3.391476543582308, "beta": 90.0, "c": 5.290053, "gamma": 120.00001060396988, "matrix": [[1.695738, -2.937105, 0.0], [1.695738, 2.937105, 0.0], [0.0, 0.0, 5.290053]], "pbc": [true, true, true], "volume": 52.6948586482434}, "properties": {}, "sites": [{"abc": [0.666667, 0.333333, 0.75], "label": "Zr", "properties": {"magmom": 0.0}, "species": [{"element": "Zr", "occu": 1.0}], "xyz": [1.695738, -0.97903695807, 3.9675397500000003]}, {"abc": [0.333333, 0.666667, 0.25], "label": "Zr", "properties": {"magmom": 0.0}, "species": [{"element": "Zr", "occu": 1.0}], "xyz": [1.695738, 0.97903695807, 1.32251325]}, {"abc": [0.0, 0.0, 0.5], "label": "C", "properties": {"magmom": -0.0}, "species": [{"element": "C", "occu": 1.0}], "xyz": [0.0, 0.0, 2.6450265]}, {"abc": [0.0, 0.0, 0.0], "label": "C", "properties": {"magmom": -0.0}, "species": [{"element": "C", "occu": 1.0}], "xyz": [0.0, 0.0, 0.0]}], "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"}}} | |
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