raw/materials_project/materials_project-part-130.jsonl

{"cif": "# generated using pymatgen\ndata_Hf2N\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   5.31312402\n_cell_length_b   5.31312402\n_cell_length_c   3.24209839\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   Hf2N\n_chemical_formula_sum   'Hf4 N2'\n_cell_volume   91.52212545\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  Hf  Hf0  1  0.29553637  0.29553637  0.00000000  1.0\n  Hf  Hf1  1  0.70446263  0.70446263  0.00000000  1.0\n  Hf  Hf2  1  0.79553637  0.20446463  0.50000100  1.0\n  Hf  Hf3  1  0.20446463  0.79553637  0.50000100  1.0\n  N  N4  1  -0.00000000  -0.00000000  -0.00000000  1.0\n  N  N5  1  0.50000000  0.50000000  0.50000100  1.0\n", "composition": {"Hf": 4.0, "N": 2.0}, "description": "", "elements": ["Hf", "N"], "formula": "Hf2N", "identifiers": {"materials_project_id": "mp-864647"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 13.462054259511142, "energy_above_hull": 0.0, "formation_energy_per_atom": -1.4078241012500001, "is_stable": true, "ordering": "Unknown", "theoretical": true, "total_magnetization": 0.0, "volume": 91.52212545339628}, "record_id": "mp-864647", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 5.31312402, "alpha": 90.0, "b": 5.31312402, "beta": 90.0, "c": 3.24209839, "gamma": 90.0, "matrix": [[5.31312402, 0.0, 0.0], [-0.0, 5.31312402, 0.0], [0.0, 0.0, 3.24209839]], "pbc": [true, true, true], "volume": 91.52212545339628}, "properties": {}, "sites": [{"abc": [0.29553637, 0.29553637, 0.0], "label": "Hf", "properties": {}, "species": [{"element": "Hf", "occu": 1.0}], "xyz": [1.5702213862306074, 1.5702213862306074, 0.0]}, {"abc": [0.70446263, 0.70446263, 0.0], "label": "Hf", "properties": {}, "species": [{"element": "Hf", "occu": 1.0}], "xyz": [3.7428973206453726, 3.7428973206453726, 0.0]}, {"abc": [0.79553637, 0.20446463, 0.500001], "label": "Hf", "properties": {}, "species": [{"element": "Hf", "occu": 1.0}], "xyz": [4.226783396230608, 1.0863459368934127, 1.6210524370983903]}, {"abc": [0.20446463, 0.79553637, 0.500001], "label": "Hf", "properties": {}, "species": [{"element": "Hf", "occu": 1.0}], "xyz": [1.0863459368934127, 4.226783396230608, 1.6210524370983903]}, {"abc": [-0.0, -0.0, -0.0], "label": "N", "properties": {}, "species": [{"element": "N", "occu": 1.0}], "xyz": [0.0, 0.0, 0.0]}, {"abc": [0.5, 0.5, 0.500001], "label": "N", "properties": {}, "species": [{"element": "N", "occu": 1.0}], "xyz": [2.65656201, 2.65656201, 1.6210524370983903]}], "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_Hf3N2\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   8.17518303\n_cell_length_b   8.17518303\n_cell_length_c   8.17518378\n_cell_angle_alpha   22.48758006\n_cell_angle_beta   22.48758006\n_cell_angle_gamma   22.48757945\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   Hf3N2\n_chemical_formula_sum   'Hf3 N2'\n_cell_volume   70.11077788\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  Hf  Hf0  1  0.00092600  0.00092600  0.00092600  1.0\n  Hf  Hf1  1  0.22308500  0.22308500  0.22308500  1.0\n  Hf  Hf2  1  0.77710600  0.77710600  0.77710600  1.0\n  N  N3  1  0.61248400  0.61248400  0.61248400  1.0\n  N  N4  1  0.49749900  0.49749900  0.49749900  1.0\n", "composition": {"Hf": 3.0, "N": 2.0}, "description": "", "elements": ["Hf", "N"], "formula": "Hf3N2", "identifiers": {"materials_project_id": "mp-1224383"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 13.345825402057354, "energy_above_hull": 0.0943917080000034, "formation_energy_per_atom": -1.589035255500005, "is_stable": false, "ordering": "NM", "theoretical": true, "total_magnetization": 0.0220101, "volume": 70.11077787992289}, "record_id": "mp-1224383", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 8.175183025895139, "alpha": 22.487580064391043, "b": 8.175183025895139, "beta": 22.487580064391043, "c": 8.1751837757585, "gamma": 22.487579450558876, "matrix": [[8.018272, -1.59403, 0.0], [8.018272, 1.59403, 0.0], [7.70138, 0.0, 2.742695]], "pbc": [true, true, true], "volume": 70.11077787992289}, "properties": {}, "sites": [{"abc": [0.000926, 0.000926, 0.000926], "label": "Hf", "properties": {"magmom": 0.003}, "species": [{"element": "Hf", "occu": 1.0}], "xyz": [0.021981317623999998, 0.0, 0.00253973557]}, {"abc": [0.223085, 0.223085, 0.223085], "label": "Hf", "properties": {"magmom": 0.004}, "species": [{"element": "Hf", "occu": 1.0}], "xyz": [5.2955747755400004, 0.0, 0.611854114075]}, {"abc": [0.777106, 0.777106, 0.777106], "label": "Hf", "properties": {"magmom": 0.002}, "species": [{"element": "Hf", "occu": 1.0}], "xyz": [18.446883167944, 0.0, 2.1313647406699996]}, {"abc": [0.612484, 0.612484, 0.612484], "label": "N", "properties": {"magmom": 0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [14.539098643216, 0.0, 1.67985680438]}, {"abc": [0.497499, 0.497499, 0.497499], "label": "N", "properties": {"magmom": 0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [11.809593452076001, 0.0, 1.364488019805]}], "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_Hf3N2\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   3.19863975\n_cell_length_b   3.19863975\n_cell_length_c   7.97253207\n_cell_angle_alpha   78.40547419\n_cell_angle_beta   78.40547419\n_cell_angle_gamma   60.00878681\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   Hf3N2\n_chemical_formula_sum   'Hf3 N2'\n_cell_volume   68.71834819\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  Hf  Hf0  1  0.22075601  0.22075601  0.33873633  1.0\n  Hf  Hf1  1  0.77924399  0.77924399  0.66126367  1.0\n  Hf  Hf2  1  0.00000000  0.00000000  -0.00000000  1.0\n  N  N3  1  0.38808447  0.38808447  0.83622694  1.0\n  N  N4  1  0.61191553  0.61191553  0.16377306  1.0\n", "composition": {"Hf": 3.0, "N": 2.0}, "description": "", "elements": ["Hf", "N"], "formula": "Hf3N2", "identifiers": {"materials_project_id": "mp-1224388"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 13.61624988137524, "energy_above_hull": 0.0, "formation_energy_per_atom": -1.6834269635000054, "is_stable": true, "ordering": "Unknown", "theoretical": true, "total_magnetization": 0.0, "volume": 68.71834818981536}, "record_id": "mp-1224388", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 3.1986397497719357, "alpha": 78.40547419448856, "b": 3.1986397497719357, "beta": 78.40547419448856, "c": 7.9725320692563795, "gamma": 60.00878681027483, "matrix": [[-1.59953228, -2.76998056, 0.00065672], [1.59953228, -2.76998056, 0.00065672], [0.0, -1.84848235, 7.75528082]], "pbc": [true, true, true], "volume": 68.71834818981536}, "properties": {}, "sites": [{"abc": [0.22075601, 0.22075601, 0.33873633], "label": "Hf", "properties": {}, "species": [{"element": "Hf", "occu": 1.0}], "xyz": [0.0, -1.8491278397151067, 2.6272853128599647]}, {"abc": [0.77924399, 0.77924399, 0.66126367], "label": "Hf", "properties": {}, "species": [{"element": "Hf", "occu": 1.0}], "xyz": [0.0, -5.539315630284894, 5.129308947140035]}, {"abc": [0.0, 0.0, -0.0], "label": "Hf", "properties": {}, "species": [{"element": "Hf", "occu": 1.0}], "xyz": [0.0, 0.0, 0.0]}, {"abc": [0.38808447, 0.38808447, 0.83622694], "label": "N", "properties": {}, "species": [{"element": "N", "occu": 1.0}], "xyz": [0.0, -3.6957236142603156, 6.485684474615567]}, {"abc": [0.61191553, 0.61191553, 0.16377306], "label": "N", "properties": {}, "species": [{"element": "N", "occu": 1.0}], "xyz": [0.0, -3.6927198557396848, 1.2709097853844324]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Trigonal", "hall": "-R 3 2\"", "number": 166, "point_group": "-3m", "symbol": "R-3m", "symprec": 0.1, "version": "2.7.0"}}}
{"cif": "# generated using pymatgen\ndata_Hf3N4\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   5.81544892\n_cell_length_b   5.81544892\n_cell_length_c   5.81544892\n_cell_angle_alpha   109.47122063\n_cell_angle_beta   109.47122063\n_cell_angle_gamma   109.47122063\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   Hf3N4\n_chemical_formula_sum   'Hf6 N8'\n_cell_volume   151.40068700\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  Hf  Hf0  1  0.87500000  0.25000000  0.12500000  1.0\n  Hf  Hf1  1  0.12500000  0.87500000  0.25000000  1.0\n  Hf  Hf2  1  0.37500000  0.62500000  0.75000000  1.0\n  Hf  Hf3  1  0.25000000  0.12500000  0.87500000  1.0\n  Hf  Hf4  1  0.75000000  0.37500000  0.62500000  1.0\n  Hf  Hf5  1  0.62500000  0.75000000  0.37500000  1.0\n  N  N6  1  0.50000000  0.00000000  0.63366600  1.0\n  N  N7  1  0.13366600  0.50000000  0.00000000  1.0\n  N  N8  1  0.36633400  0.36633400  0.36633400  1.0\n  N  N9  1  0.00000000  0.13366600  0.50000000  1.0\n  N  N10  1  0.86633400  0.86633400  0.86633400  1.0\n  N  N11  1  0.00000000  0.63366600  0.50000000  1.0\n  N  N12  1  0.50000000  0.00000000  0.13366600  1.0\n  N  N13  1  0.63366600  0.50000000  0.00000000  1.0\n", "composition": {"Hf": 6.0, "N": 8.0}, "description": "", "elements": ["Hf", "N"], "formula": "Hf3N4", "identifiers": {"materials_project_id": "mp-11660"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 1.0259, "density": 12.974888885979452, "energy_above_hull": 0.06918367607143239, "formation_energy_per_atom": -1.9047627092857138, "is_stable": false, "ordering": "NM", "theoretical": false, "total_magnetization": 9.23e-05, "volume": 151.40068699971982}, "record_id": "mp-11660", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 5.815448921003691, "alpha": 109.47122063449069, "b": 5.815448921003691, "beta": 109.47122063449069, "c": 5.815448921003691, "gamma": 109.47122063449069, "matrix": [[-3.357551, 3.357551, 3.357551], [3.357551, -3.357551, 3.357551], [3.357551, 3.357551, -3.357551]], "pbc": [true, true, true], "volume": 151.40068699971982}, "properties": {}, "sites": [{"abc": [0.875, 0.25, 0.125], "label": "Hf", "properties": {"magmom": -0.0}, "species": [{"element": "Hf", "occu": 1.0}], "xyz": [-1.6787754999999995, 2.5181632499999997, 3.357551]}, {"abc": [0.125, 0.875, 0.25], "label": "Hf", "properties": {"magmom": -0.0}, "species": [{"element": "Hf", "occu": 1.0}], "xyz": [3.357551, -1.6787754999999998, 2.5181632499999997]}, {"abc": [0.375, 0.625, 0.75], "label": "Hf", "properties": {"magmom": -0.0}, "species": [{"element": "Hf", "occu": 1.0}], "xyz": [3.357551, 1.6787754999999995, 0.8393877500000002]}, {"abc": [0.25, 0.125, 0.875], "label": "Hf", "properties": {"magmom": -0.0}, "species": [{"element": "Hf", "occu": 1.0}], "xyz": [2.5181632499999997, 3.357551, -1.6787755]}, {"abc": [0.75, 0.375, 0.625], "label": "Hf", "properties": {"magmom": -0.0}, "species": [{"element": "Hf", "occu": 1.0}], "xyz": [0.8393877500000002, 3.357551, 1.6787754999999995]}, {"abc": [0.625, 0.75, 0.375], "label": "Hf", "properties": {"magmom": -0.0}, "species": [{"element": "Hf", "occu": 1.0}], "xyz": [1.6787754999999995, 0.8393877500000002, 3.3575509999999995]}, {"abc": [0.5, 0.0, 0.633666], "label": "N", "properties": {"magmom": 0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [0.4487904119659998, 3.8063414119659997, -0.4487904119659998]}, {"abc": [0.133666, 0.5, 0.0], "label": "N", "properties": {"magmom": 0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [1.229985088034, -1.229985088034, 2.127565911966]}, {"abc": [0.366334, 0.366334, 0.366334], "label": "N", "properties": {"magmom": 0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [1.229985088034, 1.229985088034, 1.229985088034]}, {"abc": [0.0, 0.133666, 0.5], "label": "N", "properties": {"magmom": 0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [2.127565911966, 1.229985088034, -1.229985088034]}, {"abc": [0.866334, 0.866334, 0.866334], "label": "N", "properties": {"magmom": 0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [2.908760588034, 2.908760588034, 2.908760588034]}, {"abc": [0.0, 0.633666, 0.5], "label": "N", "properties": {"magmom": 0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [3.8063414119659997, -0.4487904119659998, 0.4487904119659998]}, {"abc": [0.5, 0.0, 0.133666], "label": "N", "properties": {"magmom": 0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [-1.229985088034, 2.127565911966, 1.229985088034]}, {"abc": [0.633666, 0.5, 0.0], "label": "N", "properties": {"magmom": 0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [-0.4487904119659998, 0.4487904119659998, 3.8063414119659997]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Cubic", "hall": "I -4bd 2c 3", "number": 220, "point_group": "-43m", "symbol": "I-43d", "symprec": 0.1, "version": "2.7.0"}}}
{"cif": "# generated using pymatgen\ndata_Hf3N4\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   8.63881242\n_cell_length_b   8.63881242\n_cell_length_c   8.63881224\n_cell_angle_alpha   22.76035456\n_cell_angle_beta   22.76035456\n_cell_angle_gamma   22.76035774\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   Hf3N4\n_chemical_formula_sum   'Hf3 N4'\n_cell_volume   84.66641678\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  Hf  Hf0  1  0.22199100  0.22199100  0.22199100  1.0\n  Hf  Hf1  1  0.77800900  0.77800900  0.77800900  1.0\n  Hf  Hf2  1  0.00000000  0.00000000  0.00000000  1.0\n  N  N3  1  0.62188500  0.62188500  0.62188500  1.0\n  N  N4  1  0.86773700  0.86773700  0.86773700  1.0\n  N  N5  1  0.13226300  0.13226300  0.13226300  1.0\n  N  N6  1  0.37811500  0.37811500  0.37811500  1.0\n", "composition": {"Hf": 3.0, "N": 4.0}, "description": "", "elements": ["Hf", "N"], "formula": "Hf3N4", "identifiers": {"materials_project_id": "mp-754434"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 1.0917000000000003, "density": 11.600863516785573, "energy_above_hull": 0.07350541678571432, "formation_energy_per_atom": -1.9004409685714287, "is_stable": false, "ordering": "NM", "theoretical": true, "total_magnetization": 1.33e-05, "volume": 84.66641678181843}, "record_id": "mp-754434", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 8.638812420523204, "alpha": 22.76035455700477, "b": 8.638812420523204, "beta": 22.76035455700477, "c": 8.638812236108619, "gamma": 22.760357736051965, "matrix": [[8.468969, -1.704595, 0.0], [8.468969, 1.704595, 0.0], [8.125876, 0.0, 2.932442]], "pbc": [true, true, true], "volume": 84.66641678181843}, "properties": {}, "sites": [{"abc": [0.221991, 0.221991, 0.221991], "label": "Hf", "properties": {"magmom": -0.0}, "species": [{"element": "Hf", "occu": 1.0}], "xyz": [5.563941133674, 0.0, 0.650975732022]}, {"abc": [0.778009, 0.778009, 0.778009], "label": "Hf", "properties": {"magmom": -0.0}, "species": [{"element": "Hf", "occu": 1.0}], "xyz": [19.499872866325997, 0.0, 2.281466267978]}, {"abc": [0.0, 0.0, 0.0], "label": "Hf", "properties": {"magmom": -0.0}, "species": [{"element": "Hf", "occu": 1.0}], "xyz": [0.0, 0.0, 0.0]}, {"abc": [0.621885, 0.621885, 0.621885], "label": "N", "properties": {"magmom": 0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [15.58680996939, 0.0, 1.8236416931700001]}, {"abc": [0.867737, 0.867737, 0.867737], "label": "N", "properties": {"magmom": 0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [21.748798768918, 0.0, 2.544588423754]}, {"abc": [0.132263, 0.132263, 0.132263], "label": "N", "properties": {"magmom": 0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [3.3150152310819996, 0.0, 0.387853576246]}, {"abc": [0.378115, 0.378115, 0.378115], "label": "N", "properties": {"magmom": 0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [9.477004030609999, 0.0, 1.1088003068299999]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Trigonal", "hall": "-R 3 2\"", "number": 166, "point_group": "-3m", "symbol": "R-3m", "symprec": 0.1, "version": "2.7.0"}}}
{"cif": "# generated using pymatgen\ndata_Hf3N4\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   6.37597360\n_cell_length_b   6.37597360\n_cell_length_c   6.37597360\n_cell_angle_alpha   60.00000000\n_cell_angle_beta   90.00000000\n_cell_angle_gamma   120.00000000\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   Hf3N4\n_chemical_formula_sum   'Hf6 N8'\n_cell_volume   183.28399096\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  Hf  Hf0  1  0.50000000  -0.00000000  0.00000000  1.0\n  Hf  Hf1  1  0.50000000  -0.00000000  0.50000000  1.0\n  Hf  Hf2  1  0.12500000  0.25000000  0.12500000  1.0\n  Hf  Hf3  1  0.50000000  0.50000000  0.50000000  1.0\n  Hf  Hf4  1  0.87500000  0.75000000  0.87500000  1.0\n  Hf  Hf5  1  -0.00000000  0.50000000  0.50000000  1.0\n  N  N6  1  0.74221312  0.48442625  0.27336063  1.0\n  N  N7  1  0.74221312  0.01557375  0.74221312  1.0\n  N  N8  1  0.27336063  0.01557375  0.74221312  1.0\n  N  N9  1  0.74221312  0.48442625  0.74221312  1.0\n  N  N10  1  0.25778688  0.51557375  0.25778688  1.0\n  N  N11  1  0.72663937  0.98442625  0.25778688  1.0\n  N  N12  1  0.25778688  0.51557375  0.72663937  1.0\n  N  N13  1  0.25778688  0.98442625  0.25778688  1.0\n", "composition": {"Hf": 6.0, "N": 8.0}, "description": "", "elements": ["Hf", "N"], "formula": "Hf3N4", "identifiers": {"materials_project_id": "mp-755988"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.9216000000000006, "density": 10.717832369535305, "energy_above_hull": 0.018690800357141768, "formation_energy_per_atom": -1.9552555850000033, "is_stable": false, "ordering": "Unknown", "theoretical": true, "total_magnetization": 0.0, "volume": 183.2839909556721}, "record_id": "mp-755988", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 6.37597360109403, "alpha": 59.99999999999999, "b": 6.37597360109403, "beta": 90.0, "c": 6.37597360109403, "gamma": 120.00000000000001, "matrix": [[-4.50849417, 4.50849417, 0.0], [4.50849417, -0.0, 4.50849417], [4.50849417, 4.50849417, 0.0]], "pbc": [true, true, true], "volume": 183.2839909556721}, "properties": {}, "sites": [{"abc": [0.5, -0.0, 0.0], "label": "Hf", "properties": {}, "species": [{"element": "Hf", "occu": 1.0}], "xyz": [-2.254247085, 2.254247085, 0.0]}, {"abc": [0.5, -0.0, 0.5], "label": "Hf", "properties": {}, "species": [{"element": "Hf", "occu": 1.0}], "xyz": [0.0, 4.50849417, 0.0]}, {"abc": [0.125, 0.25, 0.125], "label": "Hf", "properties": {}, "species": [{"element": "Hf", "occu": 1.0}], "xyz": [1.1271235425, 1.1271235425, 1.1271235425]}, {"abc": [0.5, 0.5, 0.5], "label": "Hf", "properties": {}, "species": [{"element": "Hf", "occu": 1.0}], "xyz": [2.254247085, 4.50849417, 2.254247085]}, {"abc": [0.875, 0.75, 0.875], "label": "Hf", "properties": {}, "species": [{"element": "Hf", "occu": 1.0}], "xyz": [3.3813706275, 7.8898647975, 3.3813706275]}, {"abc": [-0.0, 0.5, 0.5], "label": "Hf", "properties": {}, "species": [{"element": "Hf", "occu": 1.0}], "xyz": [4.50849417, 2.254247085, 2.254247085]}, {"abc": [0.74221312, 0.48442625, 0.27336063], "label": "N", "properties": {}, "species": [{"element": "N", "occu": 1.0}], "xyz": [0.07021420616497953, 4.578708331080037, 2.1840329239199625]}, {"abc": [0.74221312, 0.01557375, 0.74221312], "label": "N", "properties": {}, "species": [{"element": "N", "occu": 1.0}], "xyz": [0.07021416108003731, 6.69252704883502, 0.0702141610800375]}, {"abc": [0.27336063, 0.01557375, 0.74221312], "label": "N", "properties": {}, "species": [{"element": "N", "occu": 1.0}], "xyz": [2.1840328788350205, 4.578708331080037, 0.0702141610800375]}, {"abc": [0.74221312, 0.48442625, 0.74221312], "label": "N", "properties": {}, "species": [{"element": "N", "occu": 1.0}], "xyz": [2.1840329239199625, 6.69252704883502, 2.1840329239199625]}, {"abc": [0.25778688, 0.51557375, 0.25778688], "label": "N", "properties": {}, "species": [{"element": "N", "occu": 1.0}], "xyz": [2.3244612460800376, 2.324461291164979, 2.3244612460800376]}, {"abc": [0.72663937, 0.98442625, 0.25778688], "label": "N", "properties": {}, "species": [{"element": "N", "occu": 1.0}], "xyz": [2.3244612911649796, 4.438280008919962, 4.438280008919962]}, {"abc": [0.25778688, 0.51557375, 0.72663937], "label": "N", "properties": {}, "species": [{"element": "N", "occu": 1.0}], "xyz": [4.43827996383502, 4.438280008919962, 2.3244612460800376]}, {"abc": [0.25778688, 0.98442625, 0.25778688], "label": "N", "properties": {}, "species": [{"element": "N", "occu": 1.0}], "xyz": [4.438280008919962, 2.324461291164979, 4.438280008919962]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Cubic", "hall": "F 4d 2 3 -1d", "number": 227, "point_group": "m-3m", "symbol": "Fd-3m", "symprec": 0.1, "version": "2.7.0"}}}
{"cif": "# generated using pymatgen\ndata_Hf3N4\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   9.75732786\n_cell_length_b   10.65892137\n_cell_length_c   3.22583835\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   Hf3N4\n_chemical_formula_sum   'Hf12 N16'\n_cell_volume   335.49554474\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  Hf  Hf0  1  0.06941974  0.12467310  0.75299057  1.0\n  Hf  Hf1  1  0.10602315  0.59322620  0.75303017  1.0\n  Hf  Hf2  1  0.22710293  0.85344600  0.75299914  1.0\n  Hf  Hf3  1  0.27289707  0.35344600  0.25299914  1.0\n  Hf  Hf4  1  0.39397685  0.09322620  0.25303017  1.0\n  Hf  Hf5  1  0.43058026  0.62467310  0.25299057  1.0\n  Hf  Hf6  1  0.56941974  0.37532690  0.75299057  1.0\n  Hf  Hf7  1  0.60602315  0.90677380  0.75303017  1.0\n  Hf  Hf8  1  0.72710293  0.64655400  0.75299914  1.0\n  Hf  Hf9  1  0.77289707  0.14655400  0.25299914  1.0\n  Hf  Hf10  1  0.89397685  0.40677380  0.25303017  1.0\n  Hf  Hf11  1  0.93058026  0.87532690  0.25299057  1.0\n  N  N12  1  0.00854063  0.77539126  0.75298815  1.0\n  N  N13  1  0.10346002  0.47032329  0.25302597  1.0\n  N  N14  1  0.14119650  0.98206525  0.25298675  1.0\n  N  N15  1  0.23856265  0.71479866  0.25298126  1.0\n  N  N16  1  0.26143735  0.21479866  0.75298126  1.0\n  N  N17  1  0.35880350  0.48206525  0.75298675  1.0\n  N  N18  1  0.39653998  0.97032329  0.75302597  1.0\n  N  N19  1  0.49145937  0.27539126  0.25298815  1.0\n  N  N20  1  0.50854063  0.72460874  0.75298815  1.0\n  N  N21  1  0.60346002  0.02967671  0.25302597  1.0\n  N  N22  1  0.64119650  0.51793475  0.25298675  1.0\n  N  N23  1  0.73856265  0.78520134  0.25298126  1.0\n  N  N24  1  0.76143735  0.28520134  0.75298126  1.0\n  N  N25  1  0.85880350  0.01793475  0.75298675  1.0\n  N  N26  1  0.89653998  0.52967671  0.75302597  1.0\n  N  N27  1  0.99145937  0.22460874  0.25298815  1.0\n", "composition": {"Hf": 12.0, "N": 16.0}, "description": "", "elements": ["Hf", "N"], "formula": "Hf3N4", "identifiers": {"materials_project_id": "mp-776470"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 1.0064000000000002, "density": 11.710480939952689, "energy_above_hull": 0.0, "formation_energy_per_atom": -1.973946385357144, "is_stable": true, "ordering": "Unknown", "theoretical": true, "total_magnetization": 0.0, "volume": 335.4955447440837}, "record_id": "mp-776470", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 9.75732786, "alpha": 90.0, "b": 10.65892137, "beta": 90.0, "c": 3.22583835, "gamma": 90.0, "matrix": [[9.75732786, 0.0, 0.0], [0.0, 10.65892137, 0.0], [0.0, 0.0, 3.22583835]], "pbc": [true, true, true], "volume": 335.4955447440837}, "properties": {}, "sites": [{"abc": [0.06941974, 0.1246731, 0.75299057], "label": "Hf", "properties": {}, "species": [{"element": "Hf", "occu": 1.0}], "xyz": [0.6773511631359563, 1.328880769854147, 2.4290258578943598]}, {"abc": [0.10602315, 0.5932262, 0.75303017], "label": "Hf", "properties": {}, "species": [{"element": "Hf", "occu": 1.0}], "xyz": [1.034502635299959, 6.323151420423894, 2.4291536010930197]}, {"abc": [0.22710293, 0.853446, 0.75299914], "label": "Hf", "properties": {}, "species": [{"element": "Hf", "occu": 1.0}], "xyz": [2.21591774597663, 9.09681380754102, 2.429053503329019]}, {"abc": [0.27289707, 0.353446, 0.25299914], "label": "Hf", "properties": {}, "species": [{"element": "Hf", "occu": 1.0}], "xyz": [2.6627461840233706, 3.76735312254102, 0.8161343283290191]}, {"abc": [0.39397685, 0.0932262, 0.25303017], "label": "Hf", "properties": {}, "species": [{"element": "Hf", "occu": 1.0}], "xyz": [3.844161294700041, 0.993690735423894, 0.8162344260930195]}, {"abc": [0.43058026, 0.6246731, 0.25299057], "label": "Hf", "properties": {}, "species": [{"element": "Hf", "occu": 1.0}], "xyz": [4.201312766864044, 6.658341454854146, 0.8161066828943596]}, {"abc": [0.56941974, 0.3753269, 0.75299057], "label": "Hf", "properties": {}, "species": [{"element": "Hf", "occu": 1.0}], "xyz": [5.556015093135956, 4.000579915145853, 2.4290258578943598]}, {"abc": [0.60602315, 0.9067738, 0.75303017], "label": "Hf", "properties": {}, "species": [{"element": "Hf", "occu": 1.0}], "xyz": [5.913166565299958, 9.665230634576105, 2.4291536010930197]}, {"abc": [0.72710293, 0.646554, 0.75299914], "label": "Hf", "properties": {}, "species": [{"element": "Hf", "occu": 1.0}], "xyz": [7.09458167597663, 6.89156824745898, 2.429053503329019]}, {"abc": [0.77289707, 0.146554, 0.25299914], "label": "Hf", "properties": {}, "species": [{"element": "Hf", "occu": 1.0}], "xyz": [7.54141011402337, 1.56210756245898, 0.8161343283290191]}, {"abc": [0.89397685, 0.4067738, 0.25303017], "label": "Hf", "properties": {}, "species": [{"element": "Hf", "occu": 1.0}], "xyz": [8.722825224700042, 4.335769949576106, 0.8162344260930195]}, {"abc": [0.93058026, 0.8753269, 0.25299057], "label": "Hf", "properties": {}, "species": [{"element": "Hf", "occu": 1.0}], "xyz": [9.079976696864044, 9.330040600145853, 0.8161066828943596]}, {"abc": [0.00854063, 0.77539126, 0.75298815], "label": "N", "properties": {}, "species": [{"element": "N", "occu": 1.0}], "xyz": [0.08333372704095181, 8.264834471325226, 2.4290180513655524]}, {"abc": [0.10346002, 0.47032329, 0.25302597], "label": "N", "properties": {}, "species": [{"element": "N", "occu": 1.0}], "xyz": [1.0094933355421571, 5.0131389665897075, 0.8162208775719495]}, {"abc": [0.1411965, 0.98206525, 0.25298675], "label": "N", "properties": {}, "species": [{"element": "N", "occu": 1.0}], "xyz": [1.37770054318449, 10.467756279959392, 0.8160943601918624]}, {"abc": [0.23856265, 0.71479866, 0.25298126], "label": "N", "properties": {}, "species": [{"element": "N", "occu": 1.0}], "xyz": [2.327733991200429, 7.6189827123213645, 0.816076650339321]}, {"abc": [0.26143735, 0.21479866, 0.75298126], "label": "N", "properties": {}, "species": [{"element": "N", "occu": 1.0}], "xyz": [2.550929938799571, 2.289522027321364, 2.428995825339321]}, {"abc": [0.3588035, 0.48206525, 0.75298675], "label": "N", "properties": {}, "species": [{"element": "N", "occu": 1.0}], "xyz": [3.50096338681551, 5.138295594959392, 2.4290135351918627]}, {"abc": [0.39653998, 0.97032329, 0.75302597], "label": "N", "properties": {}, "species": [{"element": "N", "occu": 1.0}], "xyz": [3.869170594457843, 10.342599651589707, 2.4291400525719498]}, {"abc": [0.49145937, 0.27539126, 0.25298815], "label": "N", "properties": {}, "species": [{"element": "N", "occu": 1.0}], "xyz": [4.7953302029590485, 2.9353737863252265, 0.8160988763655526]}, {"abc": [0.50854063, 0.72460874, 0.75298815], "label": "N", "properties": {}, "species": [{"element": "N", "occu": 1.0}], "xyz": [4.9619976570409525, 7.723547583674773, 2.4290180513655524]}, {"abc": [0.60346002, 0.02967671, 0.25302597], "label": "N", "properties": {}, "species": [{"element": "N", "occu": 1.0}], "xyz": [5.888157265542157, 0.31632171841029266, 0.8162208775719495]}, {"abc": [0.6411965, 0.51793475, 0.25298675], "label": "N", "properties": {}, "species": [{"element": "N", "occu": 1.0}], "xyz": [6.256364473184489, 5.520625775040608, 0.8160943601918624]}, {"abc": [0.73856265, 0.78520134, 0.25298126], "label": "N", "properties": {}, "species": [{"element": "N", "occu": 1.0}], "xyz": [7.206397921200429, 8.369399342678635, 0.816076650339321]}, {"abc": [0.76143735, 0.28520134, 0.75298126], "label": "N", "properties": {}, "species": [{"element": "N", "occu": 1.0}], "xyz": [7.4295938687995715, 3.0399386576786362, 2.428995825339321]}, {"abc": [0.8588035, 0.01793475, 0.75298675], "label": "N", "properties": {}, "species": [{"element": "N", "occu": 1.0}], "xyz": [8.37962731681551, 0.1911650900406075, 2.4290135351918627]}, {"abc": [0.89653998, 0.52967671, 0.75302597], "label": "N", "properties": {}, "species": [{"element": "N", "occu": 1.0}], "xyz": [8.747834524457843, 5.645782403410293, 2.4291400525719498]}, {"abc": [0.99145937, 0.22460874, 0.25298815], "label": "N", "properties": {}, "species": [{"element": "N", "occu": 1.0}], "xyz": [9.673994132959049, 2.394086898674774, 0.8160988763655526]}], "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_Hf4N3\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   6.36273903\n_cell_length_b   8.43831261\n_cell_length_c   5.54167197\n_cell_angle_alpha   29.17188785\n_cell_angle_beta   54.96467599\n_cell_angle_gamma   41.05933357\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   Hf4N3\n_chemical_formula_sum   'Hf4 N3'\n_cell_volume   91.89858535\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  Hf  Hf0  1  0.98960494  0.00018044  0.02042924  1.0\n  Hf  Hf1  1  0.25000000  0.50000000  -0.00000000  1.0\n  Hf  Hf2  1  0.75000000  0.50000000  -0.00000000  1.0\n  Hf  Hf3  1  0.51039506  0.99981956  0.97957076  1.0\n  N  N4  1  0.00014153  0.50000000  0.50000000  1.0\n  N  N5  1  0.49985847  0.50000000  0.50000000  1.0\n  N  N6  1  0.75000000  -0.00000000  0.50000000  1.0\n", "composition": {"Hf": 4.0, "N": 3.0}, "description": "", "elements": ["Hf", "N"], "formula": "Hf4N3", "identifiers": {"materials_project_id": "mp-32994"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 13.659997992818043, "energy_above_hull": 0.06713862142857252, "formation_energy_per_atom": -1.7017315123214303, "is_stable": false, "ordering": "Unknown", "theoretical": true, "total_magnetization": 0.0, "volume": 91.89858534650297}, "record_id": "mp-32994", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 6.36273903, "alpha": 29.171887851965614, "b": 8.438312613797656, "beta": 54.96467598624275, "c": 5.541671972791464, "gamma": 41.0593335726677, "matrix": [[6.36273903, 0.0, 1e-08], [6.36273903, 5.54258425, 0.02077585], [3.18137053, 3.70484712, 2.61975526]], "pbc": [true, true, true], "volume": 91.89858534650295}, "properties": {}, "sites": [{"abc": [0.98960494, 0.00018044, 0.02042924], "label": "Hf", "properties": {}, "species": [{"element": "Hf", "occu": 1.0}], "xyz": [6.362739050735678, 0.07668731487985882, 0.0535233676382258]}, {"abc": [0.25, 0.5, -0.0], "label": "Hf", "properties": {}, "species": [{"element": "Hf", "occu": 1.0}], "xyz": [4.7720542725, 2.771292125, 0.0103879275]}, {"abc": [0.75, 0.5, -0.0], "label": "Hf", "properties": {}, "species": [{"element": "Hf", "occu": 1.0}], "xyz": [7.9534237875, 2.771292125, 0.010387932499999999]}, {"abc": [0.51039506, 0.99981956, 0.97957076], "label": "Hf", "properties": {}, "species": [{"element": "Hf", "occu": 1.0}], "xyz": [12.725479054264323, 9.170744055120142, 2.587007757361774]}, {"abc": [0.00014153, 0.5, 0.5], "label": "N", "properties": {}, "species": [{"element": "N", "occu": 1.0}], "xyz": [4.772955298454916, 4.6237156850000005, 1.3202655550014153]}, {"abc": [0.49985847, 0.5, 0.5], "label": "N", "properties": {}, "species": [{"element": "N", "occu": 1.0}], "xyz": [7.9525237765450845, 4.6237156850000005, 1.3202655599985846]}, {"abc": [0.75, -0.0, 0.5], "label": "N", "properties": {}, "species": [{"element": "N", "occu": 1.0}], "xyz": [6.3627395375, 1.85242356, 1.3098776374999999]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Tetragonal", "hall": "-I 4 2", "number": 139, "point_group": "4/mmm", "symbol": "I4/mmm", "symprec": 0.1, "version": "2.7.0"}}}
{"cif": "# generated using pymatgen\ndata_Hf4N3\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   10.69416843\n_cell_length_b   10.69416843\n_cell_length_c   10.69416930\n_cell_angle_alpha   17.07120858\n_cell_angle_beta   17.07120858\n_cell_angle_gamma   17.07120627\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   Hf4N3\n_chemical_formula_sum   'Hf4 N3'\n_cell_volume   91.95301366\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  Hf  Hf0  1  0.62563396  0.62563396  0.62563396  1.0\n  Hf  Hf1  1  0.37500246  0.37500246  0.37500246  1.0\n  Hf  Hf2  1  0.79070665  0.79070665  0.79070665  1.0\n  Hf  Hf3  1  0.20642060  0.20642060  0.20642060  1.0\n  N  N4  1  0.50108312  0.50108312  0.50108312  1.0\n  N  N5  1  0.00193703  0.00193703  0.00193703  1.0\n  N  N6  1  0.91421620  0.91421620  0.91421620  1.0\n", "composition": {"Hf": 4.0, "N": 3.0}, "description": "", "elements": ["Hf", "N"], "formula": "Hf4N3", "identifiers": {"materials_project_id": "mp-1224391"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 13.65191244336214, "energy_above_hull": 0.04349364714285642, "formation_energy_per_atom": -1.7253764866071444, "is_stable": false, "ordering": "Unknown", "theoretical": true, "total_magnetization": 0.7300141, "volume": 91.95301365900714}, "record_id": "mp-1224391", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 10.694168428439838, "alpha": 17.071208577996646, "b": 10.694168428439838, "beta": 17.071208577996646, "c": 10.694169298660231, "gamma": 17.071206272886393, "matrix": [[10.57571733, -1.58727071, 0.00360901], [10.57571733, 1.58727071, 0.00360901], [10.33655576, -0.0, 2.74242083]], "pbc": [true, true, true], "volume": 91.95301365900714}, "properties": {}, "sites": [{"abc": [0.62563396, 0.62563396, 0.62563396], "label": "Hf", "properties": {}, "species": [{"element": "Hf", "occu": 1.0}], "xyz": [19.699956138906664, 0.0, 1.7202674422953461]}, {"abc": [0.37500246, 0.37500246, 0.37500246], "label": "Hf", "properties": {}, "species": [{"element": "Hf", "occu": 1.0}], "xyz": [11.808073867956432, 0.0, 1.031121332861571]}, {"abc": [0.79070665, 0.79070665, 0.79070665], "label": "Hf", "properties": {}, "species": [{"element": "Hf", "occu": 1.0}], "xyz": [24.89776342023029, 0.0, 2.174157723793352]}, {"abc": [0.2064206, 0.2064206, 0.2064206], "label": "Hf", "properties": {}, "species": [{"element": "Hf", "occu": 1.0}], "xyz": [6.499769875290652, 0.0, 0.5675821012003099]}, {"abc": [0.50108312, 0.50108312, 0.50108312], "label": "N", "properties": {}, "species": [{"element": "N", "occu": 1.0}], "xyz": [15.77810048218371, 0.0, 1.377797613831212]}, {"abc": [0.00193703, 0.00193703, 0.00193703], "label": "N", "properties": {}, "species": [{"element": "N", "occu": 1.0}], "xyz": [0.06099318208325259, 0.0, 0.0053261329416155]}, {"abc": [0.9142162, 0.9142162, 0.9142162], "label": "N", "properties": {}, "species": [{"element": "N", "occu": 1.0}], "xyz": [28.786830947408802, 0.0, 2.51376438081937]}], "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_HfN\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   3.19026836\n_cell_length_b   3.19026808\n_cell_length_c   3.19026823\n_cell_angle_alpha   59.99998800\n_cell_angle_beta   59.99999087\n_cell_angle_gamma   59.99999110\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   HfN\n_chemical_formula_sum   'Hf1 N1'\n_cell_volume   22.95971528\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  Hf  Hf0  1  0.00000000  -0.00000000  0.00000000  1.0\n  N  N1  1  0.50000000  0.50000000  0.50000000  1.0\n", "composition": {"Hf": 1.0, "N": 1.0}, "description": "", "elements": ["Hf", "N"], "formula": "HfN", "identifiers": {"materials_project_id": "mp-2828"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 13.922136535863249, "energy_above_hull": 0.0, "formation_energy_per_atom": -1.9824780593750013, "is_stable": true, "ordering": "Unknown", "theoretical": false, "total_magnetization": 4e-07, "volume": 22.95971528254751}, "record_id": "mp-2828", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 3.190268359466915, "alpha": 59.99998799742608, "b": 3.190268082450593, "beta": 59.99999086979587, "c": 3.19026823, "gamma": 59.99999110069224, "matrix": [[2.76285319, 0.0, 1.59513462], [0.92095106, 2.60484263, 1.59513462], [0.0, 0.0, 3.19026823]], "pbc": [true, true, true], "volume": 22.95971528254751}, "properties": {}, "sites": [{"abc": [0.0, -0.0, 0.0], "label": "Hf", "properties": {}, "species": [{"element": "Hf", "occu": 1.0}], "xyz": [0.0, 0.0, 0.0]}, {"abc": [0.5, 0.5, 0.5], "label": "N", "properties": {}, "species": [{"element": "N", "occu": 1.0}], "xyz": [1.841902125, 1.302421315, 3.190268735]}], "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_HfN\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   2.81617600\n_cell_length_b   2.81617600\n_cell_length_c   2.81617600\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   HfN\n_chemical_formula_sum   'Hf1 N1'\n_cell_volume   22.33466172\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  Hf  Hf0  1  0.00000000  0.00000000  0.00000000  1.0\n  N  N1  1  0.50000000  0.50000000  0.50000000  1.0\n", "composition": {"Hf": 1.0, "N": 1.0}, "description": "", "elements": ["Hf", "N"], "formula": "HfN", "identifiers": {"materials_project_id": "mp-1001834"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 14.31175877977137, "energy_above_hull": 0.9913501350000011, "formation_energy_per_atom": -0.9911279243750002, "is_stable": false, "ordering": "NM", "theoretical": true, "total_magnetization": 0.0005003, "volume": 22.3346617216587}, "record_id": "mp-1001834", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 2.816176, "alpha": 90.0, "b": 2.816176, "beta": 90.0, "c": 2.816176, "gamma": 90.0, "matrix": [[2.816176, 0.0, 0.0], [0.0, 2.816176, 0.0], [0.0, 0.0, 2.816176]], "pbc": [true, true, true], "volume": 22.3346617216587}, "properties": {}, "sites": [{"abc": [0.0, 0.0, 0.0], "label": "Hf", "properties": {"magmom": 0.0}, "species": [{"element": "Hf", "occu": 1.0}], "xyz": [0.0, 0.0, 0.0]}, {"abc": [0.5, 0.5, 0.5], "label": "N", "properties": {"magmom": -0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [1.408088, 1.408088, 1.408088]}], "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_HfN\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   3.47164257\n_cell_length_b   3.47164257\n_cell_length_c   3.47164257\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   HfN\n_chemical_formula_sum   'Hf1 N1'\n_cell_volume   29.58625635\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  Hf  Hf0  1  0.00000000  0.00000000  0.00000000  1.0\n  N  N1  1  0.25000000  0.25000000  0.25000000  1.0\n", "composition": {"Hf": 1.0, "N": 1.0}, "description": "", "elements": ["Hf", "N"], "formula": "HfN", "identifiers": {"materials_project_id": "mp-1001916"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 10.80394515492735, "energy_above_hull": 0.27269066999999936, "formation_energy_per_atom": -1.709787389375002, "is_stable": false, "ordering": "NM", "theoretical": true, "total_magnetization": 0.0026727, "volume": 29.586256353994045}, "record_id": "mp-1001916", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 3.471642565611846, "alpha": 59.99999999999999, "b": 3.471642565611846, "beta": 59.99999999999999, "c": 3.471642565611846, "gamma": 59.99999999999999, "matrix": [[0.0, 2.454822, 2.454822], [2.454822, 0.0, 2.454822], [2.454822, 2.454822, 0.0]], "pbc": [true, true, true], "volume": 29.586256353994045}, "properties": {}, "sites": [{"abc": [0.0, 0.0, 0.0], "label": "Hf", "properties": {"magmom": 0.0}, "species": [{"element": "Hf", "occu": 1.0}], "xyz": [0.0, 0.0, 0.0]}, {"abc": [0.25, 0.25, 0.25], "label": "N", "properties": {"magmom": -0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [1.227411, 1.227411, 1.227411]}], "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_HfN\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   3.13390860\n_cell_length_b   3.13390860\n_cell_length_c   5.41676772\n_cell_angle_alpha   90.00000000\n_cell_angle_beta   90.00000000\n_cell_angle_gamma   120.00002457\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   HfN\n_chemical_formula_sum   'Hf2 N2'\n_cell_volume   46.07267097\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  Hf  Hf0  1  0.33333300  0.66666700  0.25000000  1.0\n  Hf  Hf1  1  0.66666700  0.33333300  0.75000000  1.0\n  N  N2  1  -0.00000000  -0.00000000  0.50000000  1.0\n  N  N3  1  -0.00000000  0.00000000  0.00000000  1.0\n", "composition": {"Hf": 2.0, "N": 2.0}, "description": "", "elements": ["Hf", "N"], "formula": "HfN", "identifiers": {"materials_project_id": "mp-1096994"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 13.875830694050878, "energy_above_hull": 0.020751347500002737, "formation_energy_per_atom": -1.9617267118749986, "is_stable": false, "ordering": "Unknown", "theoretical": true, "total_magnetization": 0.0, "volume": 46.0726709681199}, "record_id": "mp-1096994", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 3.133908603809128, "alpha": 90.0, "b": 3.133908603809128, "beta": 90.0, "c": 5.41676772, "gamma": 120.00002456899583, "matrix": [[1.56695372, -2.7140448, -0.0], [1.56695372, 2.7140448, 0.0], [0.0, 0.0, 5.41676772]], "pbc": [true, true, true], "volume": 46.0726709681199}, "properties": {}, "sites": [{"abc": [0.333333, 0.666667, 0.25], "label": "Hf", "properties": {}, "species": [{"element": "Hf", "occu": 1.0}], "xyz": [1.56695372, 0.9046834093632001, 1.35419193]}, {"abc": [0.666667, 0.333333, 0.75], "label": "Hf", "properties": {}, "species": [{"element": "Hf", "occu": 1.0}], "xyz": [1.56695372, -0.9046834093632001, 4.06257579]}, {"abc": [-0.0, -0.0, 0.5], "label": "N", "properties": {}, "species": [{"element": "N", "occu": 1.0}], "xyz": [0.0, 0.0, 2.70838386]}, {"abc": [-0.0, 0.0, 0.0], "label": "N", "properties": {}, "species": [{"element": "N", "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"}}}
{"cif": "# generated using pymatgen\ndata_HfN2\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   3.26171024\n_cell_length_b   3.26171024\n_cell_length_c   3.81113700\n_cell_angle_alpha   90.00000000\n_cell_angle_beta   90.00000000\n_cell_angle_gamma   120.00000492\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   HfN2\n_chemical_formula_sum   'Hf1 N2'\n_cell_volume   35.11364594\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  Hf  Hf0  1  0.33333300  0.66666700  0.50000000  1.0\n  N  N1  1  0.66666700  0.33333300  0.81098100  1.0\n  N  N2  1  0.66666700  0.33333300  0.18901900  1.0\n", "composition": {"Hf": 1.0, "N": 2.0}, "description": "", "elements": ["Hf", "N"], "formula": "HfN2", "identifiers": {"materials_project_id": "mp-1009219"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 9.76563254381017, "energy_above_hull": 0.5010182063888884, "formation_energy_per_atom": -1.0342734266666653, "is_stable": false, "ordering": "NM", "theoretical": true, "total_magnetization": 0.0001363, "volume": 35.11364594423141}, "record_id": "mp-1009219", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 3.2617102426795976, "alpha": 90.0, "b": 3.2617102426795976, "beta": 90.0, "c": 3.811137, "gamma": 120.00000492243382, "matrix": [[1.630855, -2.824724, 0.0], [1.630855, 2.824724, 0.0], [0.0, 0.0, 3.811137]], "pbc": [true, true, true], "volume": 35.11364594423141}, "properties": {}, "sites": [{"abc": [0.333333, 0.666667, 0.5], "label": "Hf", "properties": {"magmom": -0.0}, "species": [{"element": "Hf", "occu": 1.0}], "xyz": [1.630855, 0.9415765498159999, 1.9055685]}, {"abc": [0.666667, 0.333333, 0.810981], "label": "N", "properties": {"magmom": -0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [1.630855, -0.9415765498159999, 3.090759695397]}, {"abc": [0.666667, 0.333333, 0.189019], "label": "N", "properties": {"magmom": -0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [1.630855, -0.9415765498159999, 0.720377304603]}], "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_HfN2\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   3.25691601\n_cell_length_b   3.25691601\n_cell_length_c   7.60669900\n_cell_angle_alpha   90.00000000\n_cell_angle_beta   90.00000000\n_cell_angle_gamma   120.00000011\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   HfN2\n_chemical_formula_sum   'Hf2 N4'\n_cell_volume   69.87792164\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  Hf  Hf0  1  0.66666700  0.33333300  0.25000000  1.0\n  Hf  Hf1  1  0.33333300  0.66666700  0.75000000  1.0\n  N  N2  1  0.00000000  0.00000000  0.40592500  1.0\n  N  N3  1  0.00000000  0.00000000  0.59407500  1.0\n  N  N4  1  0.00000000  0.00000000  0.90592500  1.0\n  N  N5  1  0.00000000  0.00000000  0.09407500  1.0\n", "composition": {"Hf": 2.0, "N": 4.0}, "description": "", "elements": ["Hf", "N"], "formula": "HfN2", "identifiers": {"materials_project_id": "mp-1018716"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.5762, "density": 9.814458000449944, "energy_above_hull": 0.4568620513888888, "formation_energy_per_atom": -1.078429581666666, "is_stable": false, "ordering": "NM", "theoretical": true, "total_magnetization": 2.8e-05, "volume": 69.877921643578}, "record_id": "mp-1018716", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 3.2569160052030814, "alpha": 90.0, "b": 3.2569160052030814, "beta": 90.0, "c": 7.606699, "gamma": 120.00000010569298, "matrix": [[1.628458, -2.820572, 0.0], [1.628458, 2.820572, 0.0], [0.0, 0.0, 7.606699]], "pbc": [true, true, true], "volume": 69.877921643578}, "properties": {}, "sites": [{"abc": [0.666667, 0.333333, 0.25], "label": "Hf", "properties": {"magmom": -0.0}, "species": [{"element": "Hf", "occu": 1.0}], "xyz": [1.6284579999999997, -0.9401925470479999, 1.90167475]}, {"abc": [0.333333, 0.666667, 0.75], "label": "Hf", "properties": {"magmom": -0.0}, "species": [{"element": "Hf", "occu": 1.0}], "xyz": [1.6284579999999997, 0.9401925470479999, 5.70502425]}, {"abc": [0.0, 0.0, 0.405925], "label": "N", "properties": {"magmom": -0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [0.0, 0.0, 3.0877492915749998]}, {"abc": [0.0, 0.0, 0.594075], "label": "N", "properties": {"magmom": -0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [0.0, 0.0, 4.518949708425]}, {"abc": [0.0, 0.0, 0.905925], "label": "N", "properties": {"magmom": -0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [0.0, 0.0, 6.891098791575]}, {"abc": [0.0, 0.0, 0.094075], "label": "N", "properties": {"magmom": -0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [0.0, 0.0, 0.715600208425]}], "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_HfN2\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   5.12818900\n_cell_length_b   5.12818900\n_cell_length_c   5.12818900\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   HfN2\n_chemical_formula_sum   'Hf4 N8'\n_cell_volume   134.86276775\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  Hf  Hf0  1  0.50000000  0.50000000  0.00000000  1.0\n  Hf  Hf1  1  0.50000000  0.00000000  0.50000000  1.0\n  Hf  Hf2  1  0.00000000  0.50000000  0.50000000  1.0\n  Hf  Hf3  1  0.00000000  0.00000000  0.00000000  1.0\n  N  N4  1  0.08525200  0.91474800  0.41474800  1.0\n  N  N5  1  0.91474800  0.41474800  0.08525200  1.0\n  N  N6  1  0.41474800  0.08525200  0.91474800  1.0\n  N  N7  1  0.58525200  0.58525200  0.58525200  1.0\n  N  N8  1  0.91474800  0.08525200  0.58525200  1.0\n  N  N9  1  0.08525200  0.58525200  0.91474800  1.0\n  N  N10  1  0.58525200  0.91474800  0.08525200  1.0\n  N  N11  1  0.41474800  0.41474800  0.41474800  1.0\n", "composition": {"Hf": 4.0, "N": 8.0}, "description": "", "elements": ["Hf", "N"], "formula": "HfN2", "identifiers": {"materials_project_id": "mp-1102429"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 1.1880999999999995, "density": 10.170545044641313, "energy_above_hull": 0.4150223622222242, "formation_energy_per_atom": -1.1202692708333306, "is_stable": false, "ordering": "NM", "theoretical": true, "total_magnetization": 0.0004168, "volume": 134.8627677512666}, "record_id": "mp-1102429", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 5.128189, "alpha": 90.0, "b": 5.128189, "beta": 90.0, "c": 5.128189, "gamma": 90.0, "matrix": [[5.128189, 0.0, 0.0], [0.0, 5.128189, 0.0], [0.0, 0.0, 5.128189]], "pbc": [true, true, true], "volume": 134.8627677512666}, "properties": {}, "sites": [{"abc": [0.5, 0.5, 0.0], "label": "Hf", "properties": {"magmom": -0.0}, "species": [{"element": "Hf", "occu": 1.0}], "xyz": [2.5640945, 2.5640945, 0.0]}, {"abc": [0.5, 0.0, 0.5], "label": "Hf", "properties": {"magmom": -0.0}, "species": [{"element": "Hf", "occu": 1.0}], "xyz": [2.5640945, 0.0, 2.5640945]}, {"abc": [0.0, 0.5, 0.5], "label": "Hf", "properties": {"magmom": -0.0}, "species": [{"element": "Hf", "occu": 1.0}], "xyz": [0.0, 2.5640945, 2.5640945]}, {"abc": [0.0, 0.0, 0.0], "label": "Hf", "properties": {"magmom": -0.0}, "species": [{"element": "Hf", "occu": 1.0}], "xyz": [0.0, 0.0, 0.0]}, {"abc": [0.085252, 0.914748, 0.414748], "label": "N", "properties": {"magmom": 0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [0.437188368628, 4.691000631372, 2.126906131372]}, {"abc": [0.914748, 0.414748, 0.085252], "label": "N", "properties": {"magmom": 0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [4.691000631372, 2.126906131372, 0.437188368628]}, {"abc": [0.414748, 0.085252, 0.914748], "label": "N", "properties": {"magmom": 0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [2.126906131372, 0.437188368628, 4.691000631372]}, {"abc": [0.585252, 0.585252, 0.585252], "label": "N", "properties": {"magmom": 0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [3.001282868628, 3.001282868628, 3.001282868628]}, {"abc": [0.914748, 0.085252, 0.585252], "label": "N", "properties": {"magmom": 0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [4.691000631372, 0.437188368628, 3.001282868628]}, {"abc": [0.085252, 0.585252, 0.914748], "label": "N", "properties": {"magmom": 0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [0.437188368628, 3.001282868628, 4.691000631372]}, {"abc": [0.585252, 0.914748, 0.085252], "label": "N", "properties": {"magmom": 0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [3.001282868628, 4.691000631372, 0.437188368628]}, {"abc": [0.414748, 0.414748, 0.414748], "label": "N", "properties": {"magmom": 0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [2.126906131372, 2.126906131372, 2.126906131372]}], "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"}}}