Buckets:
| {"cif": "# generated using pymatgen\ndata_Ta2C\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.11488980\n_cell_length_b 3.11489003\n_cell_length_c 4.93929643\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 120.00000837\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ta2C\n_chemical_formula_sum 'Ta2 C1'\n_cell_volume 41.50315302\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 Ta Ta0 1 0.33333300 0.66666700 0.25389903 1.0\n Ta Ta1 1 0.66666700 0.33333300 0.74610097 1.0\n C C2 1 0.00000000 -0.00000000 -0.00000000 1.0\n", "composition": {"C": 1.0, "Ta": 2.0}, "description": "", "elements": ["C", "Ta"], "formula": "Ta2C", "identifiers": {"materials_project_id": "mp-7088"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 14.95997869642342, "energy_above_hull": 0.0, "formation_energy_per_atom": -0.6790556048888874, "is_stable": true, "ordering": "Unknown", "theoretical": false, "total_magnetization": 0.0, "volume": 41.50315301585372}, "record_id": "mp-7088", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 3.1148898, "alpha": 90.0, "b": 3.114890031800053, "beta": 90.0, "c": 4.93929643, "gamma": 120.00000837058296, "matrix": [[3.1148898, -0.0, 0.0], [-1.55744541, 2.69757367, -0.0], [0.0, -0.0, 4.93929643]], "pbc": [true, true, true], "volume": 41.50315301585372}, "properties": {}, "sites": [{"abc": [0.333333, 0.666667, 0.25389903], "label": "Ta", "properties": {}, "species": [{"element": "Ta", "occu": 1.0}], "xyz": [-1.8974450699538181e-06, 1.7983833458578902, 1.2540825724594629]}, {"abc": [0.666667, 0.333333, 0.74610097], "label": "Ta", "properties": {}, "species": [{"element": "Ta", "occu": 1.0}], "xyz": [1.5574462874450699, 0.89919032414211, 3.685213857540537]}, {"abc": [0.0, -0.0, -0.0], "label": "C", "properties": {}, "species": [{"element": "C", "occu": 1.0}], "xyz": [0.0, 0.0, 0.0]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Trigonal", "hall": "-P 3 2\"", "number": 164, "point_group": "-3m", "symbol": "P-3m1", "symprec": 0.1, "version": "2.7.0"}}} | |
| {"cif": "# generated using pymatgen\ndata_Ta2C\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.50337576\n_cell_length_b 4.50337512\n_cell_length_c 2.69636100\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 58.97224818\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ta2C\n_chemical_formula_sum 'Ta2 C1'\n_cell_volume 46.85904992\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 Ta Ta0 1 0.33508600 0.33508600 0.16632000 1.0\n Ta Ta1 1 0.66491400 0.66491400 0.16632000 1.0\n C C2 1 0.00000000 0.00000000 0.17476000 1.0\n", "composition": {"C": 1.0, "Ta": 2.0}, "description": "", "elements": ["C", "Ta"], "formula": "Ta2C", "identifiers": {"materials_project_id": "mp-1217774"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 13.25008266399812, "energy_above_hull": 2.322597976666671, "formation_energy_per_atom": 1.6435423717777837, "is_stable": false, "ordering": "NM", "theoretical": true, "total_magnetization": 8.02e-05, "volume": 46.85904991661576}, "record_id": "mp-1217774", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 4.503375762955163, "alpha": 90.0, "b": 4.5033751201689824, "beta": 90.0, "c": 2.696361, "gamma": 58.97224818022762, "matrix": [[-2.286576, -3.879686, 0.0], [-4.503194, -0.040389, 0.0], [0.0, 0.0, -2.696361]], "pbc": [true, true, true], "volume": 46.85904991661576}, "properties": {}, "sites": [{"abc": [0.335086, 0.335086, 0.16632], "label": "Ta", "properties": {"magmom": 0.0}, "species": [{"element": "Ta", "occu": 1.0}], "xyz": [-2.27515687022, -1.31356225145, -0.44845876151999997]}, {"abc": [0.664914, 0.664914, 0.16632], "label": "Ta", "properties": {"magmom": 0.0}, "species": [{"element": "Ta", "occu": 1.0}], "xyz": [-4.51461312978, -2.60651274855, -0.44845876151999997]}, {"abc": [0.0, 0.0, 0.17476], "label": "C", "properties": {"magmom": 0.0}, "species": [{"element": "C", "occu": 1.0}], "xyz": [0.0, 0.0, -0.47121604836]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Hexagonal", "hall": "-P 6 2", "number": 191, "point_group": "6/mmm", "symbol": "P6/mmm", "symprec": 0.1, "version": "2.7.0"}}} | |
| {"cif": "# generated using pymatgen\ndata_Ta3C\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.44817752\n_cell_length_b 5.44817752\n_cell_length_c 4.70315600\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 119.99999419\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ta3C\n_chemical_formula_sum 'Ta6 C2'\n_cell_volume 120.89895344\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 Ta Ta0 1 0.16738400 0.33476700 0.25000000 1.0\n Ta Ta1 1 0.66523300 0.83261600 0.25000000 1.0\n Ta Ta2 1 0.16738400 0.83261600 0.25000000 1.0\n Ta Ta3 1 0.83261600 0.66523300 0.75000000 1.0\n Ta Ta4 1 0.33476700 0.16738400 0.75000000 1.0\n Ta Ta5 1 0.83261600 0.16738400 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, "Ta": 6.0}, "description": "", "elements": ["C", "Ta"], "formula": "Ta3C", "identifiers": {"materials_project_id": "mp-1187218"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 15.241774770380685, "energy_above_hull": 1.427167169999997, "formation_energy_per_atom": 0.917875466333335, "is_stable": false, "ordering": "NM", "theoretical": true, "total_magnetization": 0.0031359, "volume": 120.89895343687837}, "record_id": "mp-1187218", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 5.448177521659972, "alpha": 90.0, "b": 5.448177521659972, "beta": 90.0, "c": 4.703156, "gamma": 119.99999419131959, "matrix": [[2.724089, -4.71826, 0.0], [2.724089, 4.71826, 0.0], [0.0, 0.0, 4.703156]], "pbc": [true, true, true], "volume": 120.89895343687837}, "properties": {}, "sites": [{"abc": [0.167384, 0.334767, 0.25], "label": "Ta", "properties": {"magmom": -0.0}, "species": [{"element": "Ta", "occu": 1.0}], "xyz": [1.367904015439, 0.7897565135799998, 1.175789]}, {"abc": [0.665233, 0.832616, 0.25], "label": "Ta", "properties": {"magmom": -0.0}, "species": [{"element": "Ta", "occu": 1.0}], "xyz": [4.080273984561, 0.78975651358, 1.175789]}, {"abc": [0.167384, 0.832616, 0.25], "label": "Ta", "properties": {"magmom": -0.0}, "species": [{"element": "Ta", "occu": 1.0}], "xyz": [2.724089, 3.13873753632, 1.175789]}, {"abc": [0.832616, 0.665233, 0.75], "label": "Ta", "properties": {"magmom": -0.0}, "species": [{"element": "Ta", "occu": 1.0}], "xyz": [4.080273984561, -0.78975651358, 3.527367]}, {"abc": [0.334767, 0.167384, 0.75], "label": "Ta", "properties": {"magmom": -0.0}, "species": [{"element": "Ta", "occu": 1.0}], "xyz": [1.367904015439, -0.7897565135799998, 3.527367]}, {"abc": [0.832616, 0.167384, 0.75], "label": "Ta", "properties": {"magmom": -0.0}, "species": [{"element": "Ta", "occu": 1.0}], "xyz": [2.724089, -3.13873753632, 3.527367]}, {"abc": [0.333333, 0.666667, 0.75], "label": "C", "properties": {"magmom": -0.0}, "species": [{"element": "C", "occu": 1.0}], "xyz": [2.724089, 1.57275647884, 3.527367]}, {"abc": [0.666667, 0.333333, 0.25], "label": "C", "properties": {"magmom": -0.0}, "species": [{"element": "C", "occu": 1.0}], "xyz": [2.724089, -1.57275647884, 1.175789]}], "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_Ta3C2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.12887742\n_cell_length_b 3.12887654\n_cell_length_c 30.19391157\n_cell_angle_alpha 89.99999808\n_cell_angle_beta 90.00002953\n_cell_angle_gamma 119.99992141\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ta3C2\n_chemical_formula_sum 'Ta12 C8'\n_cell_volume 255.99255220\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 Ta Ta0 1 0.00000100 0.00000100 0.87662922 1.0\n Ta Ta1 1 0.66666500 0.33333400 0.20533188 1.0\n Ta Ta2 1 0.33333300 0.66666700 0.54100770 1.0\n Ta Ta3 1 0.33333500 0.66666600 0.79464537 1.0\n Ta Ta4 1 -0.00000000 0.99999900 0.12337402 1.0\n Ta Ta5 1 0.66666700 0.33333300 0.45901776 1.0\n Ta Ta6 1 0.99999900 -0.00000000 0.71183680 1.0\n Ta Ta7 1 0.66666500 0.33333300 0.04162708 1.0\n Ta Ta8 1 0.33333400 0.66666700 0.37653929 1.0\n Ta Ta9 1 0.33333600 0.66666800 0.95839558 1.0\n Ta Ta10 1 0.99999900 0.00000000 0.28814089 1.0\n Ta Ta11 1 0.66666600 0.33333200 0.62346444 1.0\n C C12 1 0.66666900 0.33333500 0.91660037 1.0\n C C13 1 0.33333300 0.66666600 0.24546716 1.0\n C C14 1 -0.00000000 -0.00000000 0.58087961 1.0\n C C15 1 0.66666700 0.33333300 0.75451573 1.0\n C C16 1 0.33333200 0.66666600 0.08341346 1.0\n C C17 1 0.00000000 0.00000000 0.41912527 1.0\n C C18 1 0.66666600 0.33333300 0.33220742 1.0\n C C19 1 0.33333300 0.66666700 0.66778094 1.0\n", "composition": {"C": 8.0, "Ta": 12.0}, "description": "", "elements": ["C", "Ta"], "formula": "Ta3C2", "identifiers": {"materials_project_id": "mp-1218120"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 14.70826455912181, "energy_above_hull": 0.005637808499997732, "formation_energy_per_atom": -0.665579795900004, "is_stable": false, "ordering": "Unknown", "theoretical": true, "total_magnetization": 0.0, "volume": 255.9925521984494}, "record_id": "mp-1218120", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 3.1288774177025145, "alpha": 89.99999808343782, "b": 3.1288765400006584, "beta": 90.00002952715968, "c": 30.19391157000064, "gamma": 119.9999214072777, "matrix": [[-1.56443675, -2.70968846, -1.01e-06], [3.12887654, -2.03e-06, 0.0], [1.01e-06, 6.13e-06, 30.19391157]], "pbc": [true, true, true], "volume": 255.99255219844937}, "properties": {}, "sites": [{"abc": [1e-06, 1e-06, 0.87662922], "label": "Ta", "properties": {}, "species": [{"element": "Ta", "occu": 1.0}], "xyz": [2.4498353022e-06, 2.6640466286e-06, 26.468865148357068]}, {"abc": [0.666665, 0.333334, 0.20533188], "label": "Ta", "properties": {}, "species": [{"element": "Ta", "occu": 1.0}], "xyz": [5.9140308088596245e-06, -1.8064538751694956, 6.199771953890202]}, {"abc": [0.333333, 0.666667, 0.5410077], "label": "Ta", "properties": {}, "species": [{"element": "Ta", "occu": 1.0}], "xyz": [1.5644408875222071, -0.903226620393989, 16.33513831582276]}, {"abc": [0.333335, 0.666666, 0.79464537], "label": "Ta", "properties": {}, "species": [{"element": "Ta", "occu": 1.0}], "xyz": [1.5644348859462136, -0.9032304849699619, 23.993451694621584]}, {"abc": [-0.0, 0.999999, 0.12337402], "label": "Ta", "properties": {}, "species": [{"element": "Ta", "occu": 1.0}], "xyz": [3.12887353573122, -1.2737152274000001e-06, 3.7251442499154117]}, {"abc": [0.666667, 0.333333, 0.45901776], "label": "Ta", "properties": {}, "species": [{"element": "Ta", "occu": 1.0}], "xyz": [-8.74964924909873e-08, -1.8064577394499413, 13.859540981165814]}, {"abc": [0.999999, -0.0, 0.7118368], "label": "Ta", "properties": {}, "species": [{"element": "Ta", "occu": 1.0}], "xyz": [-1.5644344666080818, -2.709681386751956, 21.493136381472787]}, {"abc": [0.666665, 0.333333, 0.04162708], "label": "Ta", "properties": {}, "species": [{"element": "Ta", "occu": 1.0}], "xyz": [2.6198124207779752e-06, -1.8064548786778896, 1.2568836991056656]}, {"abc": [0.333334, 0.666667, 0.37653929], "label": "Ta", "properties": {}, "species": [{"element": "Ta", "occu": 1.0}], "xyz": [1.5644391569723628, -0.9032303382738024, 11.369193688223246]}, {"abc": [0.333336, 0.666668, 0.95839558], "label": "Ta", "properties": {}, "species": [{"element": "Ta", "occu": 1.0}], "xyz": [1.564439744650256, -0.9032321908736947, 28.937711054929505]}, {"abc": [0.999999, 0.0, 0.28814089], "label": "Ta", "properties": {}, "species": [{"element": "Ta", "occu": 1.0}], "xyz": [-1.564434894540951, -2.709683984007884, 8.700099542362107]}, {"abc": [0.666666, 0.333332, 0.62346444], "label": "Ta", "properties": {}, "species": [{"element": "Ta", "occu": 1.0}], "xyz": [-1.4858451356271324e-06, -1.8064540217013028, 18.82482949506691]}, {"abc": [0.666669, 0.333335, 0.91660037], "label": "C", "properties": {}, "species": [{"element": "C", "occu": 1.0}], "xyz": [3.5035415237033477e-06, -1.8064603538495219, 27.675749843473593]}, {"abc": [0.333333, 0.666666, 0.24546716], "label": "C", "properties": {}, "species": [{"element": "C", "occu": 1.0}], "xyz": [1.5644374601497215, -0.9032284320554693, 7.411613385712711]}, {"abc": [-0.0, -0.0, 0.58087961], "label": "C", "properties": {}, "species": [{"element": "C", "occu": 1.0}], "xyz": [5.866884061000001e-07, 3.5607920093e-06, 17.539027577156087]}, {"abc": [0.666667, 0.333333, 0.75451573], "label": "C", "properties": {}, "species": [{"element": "C", "occu": 1.0}], "xyz": [2.1095645720901278e-07, -1.806455928047385, 22.78178055646033]}, {"abc": [0.333332, 0.666666, 0.08341346], "label": "C", "properties": {}, "species": [{"element": "C", "occu": 1.0}], "xyz": [1.5644388609122346, -0.9032267157561903, 2.518578298322412]}, {"abc": [0.0, 0.0, 0.41912527], "label": "C", "properties": {}, "species": [{"element": "C", "occu": 1.0}], "xyz": [4.2331652270000004e-07, 2.5692379051e-06, 12.655031339132375]}, {"abc": [0.666666, 0.333333, 0.33220742], "label": "C", "properties": {}, "species": [{"element": "C", "occu": 1.0}], "xyz": [1.3488618142545163e-06, -1.8064558071088654, 10.030640789045188]}, {"abc": [0.333333, 0.666667, 0.66778094], "label": "C", "properties": {}, "species": [{"element": "C", "occu": 1.0}], "xyz": [1.5644410155631794, -0.9032258432740278, 20.16291831382515]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Trigonal", "hall": "-P 3 2\"", "number": 164, "point_group": "-3m", "symbol": "P-3m1", "symprec": 0.1, "version": "2.7.0"}}} | |
| {"cif": "# generated using pymatgen\ndata_Ta4C3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.44528100\n_cell_length_b 4.44528100\n_cell_length_c 4.44528100\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 Ta4C3\n_chemical_formula_sum 'Ta4 C3'\n_cell_volume 87.84107819\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 Ta Ta0 1 0.00000000 0.50000000 0.50000000 1.0\n Ta Ta1 1 0.50000000 0.00000000 0.50000000 1.0\n Ta Ta2 1 0.50000000 0.50000000 0.00000000 1.0\n Ta Ta3 1 0.00000000 0.00000000 0.00000000 1.0\n C C4 1 0.50000000 0.00000000 0.00000000 1.0\n C C5 1 0.00000000 0.50000000 0.00000000 1.0\n C C6 1 0.00000000 0.00000000 0.50000000 1.0\n", "composition": {"C": 3.0, "Ta": 4.0}, "description": "", "elements": ["C", "Ta"], "formula": "Ta4C3", "identifiers": {"materials_project_id": "mp-1025192"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 14.363630689111512, "energy_above_hull": 0.13371323714285666, "formation_energy_per_atom": -0.5341452241904757, "is_stable": false, "ordering": "NM", "theoretical": true, "total_magnetization": 9.01e-05, "volume": 87.84107819304211}, "record_id": "mp-1025192", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 4.445281, "alpha": 90.0, "b": 4.445281, "beta": 90.0, "c": 4.445281, "gamma": 90.0, "matrix": [[4.445281, 0.0, 0.0], [0.0, 4.445281, 0.0], [0.0, 0.0, 4.445281]], "pbc": [true, true, true], "volume": 87.84107819304211}, "properties": {}, "sites": [{"abc": [0.0, 0.5, 0.5], "label": "Ta", "properties": {"magmom": -0.0}, "species": [{"element": "Ta", "occu": 1.0}], "xyz": [0.0, 2.2226405, 2.2226405]}, {"abc": [0.5, 0.0, 0.5], "label": "Ta", "properties": {"magmom": -0.0}, "species": [{"element": "Ta", "occu": 1.0}], "xyz": [2.2226405, 0.0, 2.2226405]}, {"abc": [0.5, 0.5, 0.0], "label": "Ta", "properties": {"magmom": 0.0}, "species": [{"element": "Ta", "occu": 1.0}], "xyz": [2.2226405, 2.2226405, 0.0]}, {"abc": [0.0, 0.0, 0.0], "label": "Ta", "properties": {"magmom": 0.0}, "species": [{"element": "Ta", "occu": 1.0}], "xyz": [0.0, 0.0, 0.0]}, {"abc": [0.5, 0.0, 0.0], "label": "C", "properties": {"magmom": -0.0}, "species": [{"element": "C", "occu": 1.0}], "xyz": [2.2226405, 0.0, 0.0]}, {"abc": [0.0, 0.5, 0.0], "label": "C", "properties": {"magmom": 0.0}, "species": [{"element": "C", "occu": 1.0}], "xyz": [0.0, 2.2226405, 0.0]}, {"abc": [0.0, 0.0, 0.5], "label": "C", "properties": {"magmom": -0.0}, "species": [{"element": "C", "occu": 1.0}], "xyz": [0.0, 0.0, 2.2226405]}], "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_Ta4C3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 10.38498942\n_cell_length_b 10.38498942\n_cell_length_c 10.38498962\n_cell_angle_alpha 17.28555425\n_cell_angle_beta 17.28555425\n_cell_angle_gamma 17.28555247\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ta4C3\n_chemical_formula_sum 'Ta4 C3'\n_cell_volume 86.28493650\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 Ta Ta0 1 0.62655911 0.62655911 0.62655911 1.0\n Ta Ta1 1 0.37552845 0.37552845 0.37552845 1.0\n Ta Ta2 1 0.79017499 0.79017499 0.79017499 1.0\n Ta Ta3 1 0.20556752 0.20556752 0.20556752 1.0\n C C4 1 0.49763404 0.49763404 0.49763405 1.0\n C C5 1 0.00429503 0.00429503 0.00429503 1.0\n C C6 1 0.91524085 0.91524085 0.91524085 1.0\n", "composition": {"C": 3.0, "Ta": 4.0}, "description": "", "elements": ["C", "Ta"], "formula": "Ta4C3", "identifiers": {"materials_project_id": "mp-1218000"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 14.622677580387172, "energy_above_hull": 0.03350051428571277, "formation_energy_per_atom": -0.6343579470476186, "is_stable": false, "ordering": "Unknown", "theoretical": true, "total_magnetization": 0.0, "volume": 86.28493650099455}, "record_id": "mp-1218000", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 10.384989418683375, "alpha": 17.285554249091106, "b": 10.384989418683375, "beta": 17.285554249091106, "c": 10.384989618694101, "gamma": 17.28555246959082, "matrix": [[10.26706217, -1.56058864, 0.00164931], [10.26706217, 1.56058864, 0.00164931], [10.02942099, -0.0, 2.69420192]], "pbc": [true, true, true], "volume": 86.28493650099455}, "properties": {}, "sites": [{"abc": [0.62655911, 0.62655911, 0.62655911], "label": "Ta", "properties": {}, "species": [{"element": "Ta", "occu": 1.0}], "xyz": [19.149867760409457, 0.0, 1.6901435375669194]}, {"abc": [0.37552845, 0.37552845, 0.37552845], "label": "Ta", "properties": {}, "species": [{"element": "Ta", "occu": 1.0}], "xyz": [11.47748080427964, 0.0, 1.0129881966603629]}, {"abc": [0.79017499, 0.79017499, 0.79017499], "label": "Ta", "properties": {}, "species": [{"element": "Ta", "occu": 1.0}], "xyz": [24.1505491254973, 0.0, 2.1314974622194947]}, {"abc": [0.20556752, 0.20556752, 0.20556752], "label": "Ta", "properties": {}, "species": [{"element": "Ta", "occu": 1.0}], "xyz": [6.282872215895683, 0.0, 0.5545184962064608]}, {"abc": [0.49763404, 0.49763404, 0.49763405], "label": "C", "properties": {}, "species": [{"element": "C", "occu": 1.0}], "xyz": [15.209460639585243, 0.0, 1.3423681185644005]}, {"abc": [0.00429503, 0.00429503, 0.00429503], "label": "C", "properties": {}, "species": [{"element": "C", "occu": 1.0}], "xyz": [0.1312713440987099, 0.0, 0.0115858457443162]}, {"abc": [0.91524085, 0.91524085, 0.91524085], "label": "C", "properties": {}, "species": [{"element": "C", "occu": 1.0}], "xyz": [27.973005206842736, 0.0, 2.4688626871050587]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Trigonal", "hall": "R 3 -2\"", "number": 160, "point_group": "3m", "symbol": "R3m", "symprec": 0.1, "version": "2.7.0"}}} | |
| {"cif": "# generated using pymatgen\ndata_TaC\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.15920881\n_cell_length_b 3.15920818\n_cell_length_c 3.15920808\n_cell_angle_alpha 60.00000106\n_cell_angle_beta 60.00000768\n_cell_angle_gamma 59.99999850\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TaC\n_chemical_formula_sum 'Ta1 C1'\n_cell_volume 22.29563444\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 Ta Ta0 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, "Ta": 1.0}, "description": "", "elements": ["C", "Ta"], "formula": "TaC", "identifiers": {"materials_project_id": "mp-1086"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 14.37121072211497, "energy_above_hull": 0.0, "formation_energy_per_atom": -0.6594606036666661, "is_stable": true, "ordering": "Unknown", "theoretical": false, "total_magnetization": 1.2e-06, "volume": 22.295634443676896}, "record_id": "mp-1086", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 3.1592088134187035, "alpha": 60.00000106052844, "b": 3.1592081812834674, "beta": 60.00000767954762, "c": 3.15920808, "gamma": 59.99999850067804, "matrix": [[2.7359553, -0.0, 1.57960404], [0.9119851, 2.57948262, 1.57960404], [0.0, 0.0, 3.15920808]], "pbc": [true, true, true], "volume": 22.295634443676896}, "properties": {}, "sites": [{"abc": [-0.0, 0.0, 0.0], "label": "Ta", "properties": {}, "species": [{"element": "Ta", "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": [1.8239702, 1.28974131, 3.15920808]}], "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_TaC\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.05739771\n_cell_length_b 3.05739771\n_cell_length_c 2.88087900\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 119.99999368\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TaC\n_chemical_formula_sum 'Ta1 C1'\n_cell_volume 23.32166477\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 Ta Ta0 1 0.66666700 0.33333300 0.00000000 1.0\n C C1 1 0.00000000 0.00000000 0.50000000 1.0\n", "composition": {"C": 1.0, "Ta": 1.0}, "description": "", "elements": ["C", "Ta"], "formula": "TaC", "identifiers": {"materials_project_id": "mp-1009817"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 13.738953196767776, "energy_above_hull": 0.41246863499999975, "formation_energy_per_atom": -0.2469919686666664, "is_stable": false, "ordering": "NM", "theoretical": true, "total_magnetization": 0.0219694, "volume": 23.321664772007964}, "record_id": "mp-1009817", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 3.057397707733981, "alpha": 90.0, "b": 3.057397707733981, "beta": 90.0, "c": 2.880879, "gamma": 119.9999936756136, "matrix": [[1.528699, -2.647784, 0.0], [1.528699, 2.647784, 0.0], [0.0, 0.0, 2.880879]], "pbc": [true, true, true], "volume": 23.321664772007964}, "properties": {}, "sites": [{"abc": [0.666667, 0.333333, 0.0], "label": "Ta", "properties": {"magmom": 0.011}, "species": [{"element": "Ta", "occu": 1.0}], "xyz": [1.528699, -0.8825964318560001, 0.0]}, {"abc": [0.0, 0.0, 0.5], "label": "C", "properties": {"magmom": -0.0}, "species": [{"element": "C", "occu": 1.0}], "xyz": [0.0, 0.0, 1.4404395]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Hexagonal", "hall": "P -6 2", "number": 187, "point_group": "-6m2", "symbol": "P-6m2", "symprec": 0.1, "version": "2.7.0"}}} | |
| {"cif": "# generated using pymatgen\ndata_TaC\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.42138849\n_cell_length_b 3.42138849\n_cell_length_c 3.42138849\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 TaC\n_chemical_formula_sum 'Ta1 C1'\n_cell_volume 28.31992970\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 Ta Ta0 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, "Ta": 1.0}, "description": "", "elements": ["C", "Ta"], "formula": "TaC", "identifiers": {"materials_project_id": "mp-1009832"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 11.314126276072724, "energy_above_hull": 0.5182955350000036, "formation_energy_per_atom": -0.14116506866666256, "is_stable": false, "ordering": "NM", "theoretical": true, "total_magnetization": 0.0006839, "volume": 28.319929701592955}, "record_id": "mp-1009832", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 3.4213884866729183, "alpha": 59.99999999999999, "b": 3.4213884866729183, "beta": 59.99999999999999, "c": 3.4213884866729183, "gamma": 59.99999999999999, "matrix": [[0.0, 2.419287, 2.419287], [2.419287, 0.0, 2.419287], [2.419287, 2.419287, 0.0]], "pbc": [true, true, true], "volume": 28.319929701592955}, "properties": {}, "sites": [{"abc": [0.0, 0.0, 0.0], "label": "Ta", "properties": {"magmom": 0.0}, "species": [{"element": "Ta", "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": [1.2096435, 1.2096435, 1.2096435]}], "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_TaC\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.79724700\n_cell_length_b 2.79724700\n_cell_length_c 2.79724700\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 TaC\n_chemical_formula_sum 'Ta1 C1'\n_cell_volume 21.88731308\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 Ta Ta0 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, "Ta": 1.0}, "description": "", "elements": ["C", "Ta"], "formula": "TaC", "identifiers": {"materials_project_id": "mp-1009835"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 14.639314545418843, "energy_above_hull": 1.0325644500000024, "formation_energy_per_atom": 0.37310384633333626, "is_stable": false, "ordering": "NM", "theoretical": true, "total_magnetization": 0.000438, "volume": 21.88731308281059}, "record_id": "mp-1009835", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 2.797247, "alpha": 90.0, "b": 2.797247, "beta": 90.0, "c": 2.797247, "gamma": 90.0, "matrix": [[2.797247, 0.0, 0.0], [0.0, 2.797247, 0.0], [0.0, 0.0, 2.797247]], "pbc": [true, true, true], "volume": 21.88731308281059}, "properties": {}, "sites": [{"abc": [0.0, 0.0, 0.0], "label": "Ta", "properties": {"magmom": 0.0}, "species": [{"element": "Ta", "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": [1.3986235, 1.3986235, 1.3986235]}], "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"}}} | |
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