raw/materials_project/materials_project-part-132.jsonl

{"cif": "# generated using pymatgen\ndata_Nb12N11\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   8.32204365\n_cell_length_b   8.32204365\n_cell_length_c   5.41903173\n_cell_angle_alpha   89.67633932\n_cell_angle_beta   89.67633932\n_cell_angle_gamma   44.21645609\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   Nb12N11\n_chemical_formula_sum   'Nb12 N11'\n_cell_volume   261.72033676\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  Nb  Nb0  1  0.50000000  0.00000000  0.50000000  1.0\n  Nb  Nb1  1  0.15582200  0.68661600  0.84660900  1.0\n  Nb  Nb2  1  0.84417800  0.31338400  0.15339100  1.0\n  Nb  Nb3  1  0.31338400  0.84417800  0.15339100  1.0\n  Nb  Nb4  1  0.00000000  0.50000000  0.50000000  1.0\n  Nb  Nb5  1  0.68661600  0.15582200  0.84660900  1.0\n  Nb  Nb6  1  0.92190800  0.92190800  0.31409900  1.0\n  Nb  Nb7  1  0.58434900  0.58434900  0.67520200  1.0\n  Nb  Nb8  1  0.24983600  0.24983600  0.99610200  1.0\n  Nb  Nb9  1  0.41565100  0.41565100  0.32479800  1.0\n  Nb  Nb10  1  0.07809200  0.07809200  0.68590100  1.0\n  Nb  Nb11  1  0.75016400  0.75016400  0.00389800  1.0\n  N  N12  1  0.74894200  0.25105800  0.50000000  1.0\n  N  N13  1  0.41670700  0.91794700  0.83309000  1.0\n  N  N14  1  0.08205300  0.58329300  0.16691000  1.0\n  N  N15  1  0.58329300  0.08205300  0.16691000  1.0\n  N  N16  1  0.25105800  0.74894200  0.50000000  1.0\n  N  N17  1  0.91794700  0.41670700  0.83309000  1.0\n  N  N18  1  0.83544100  0.83544100  0.65995500  1.0\n  N  N19  1  0.50000000  0.50000000  0.00000000  1.0\n  N  N20  1  0.16455900  0.16455900  0.34004500  1.0\n  N  N21  1  0.66204600  0.66204600  0.33124900  1.0\n  N  N22  1  0.33795400  0.33795400  0.66875100  1.0\n", "composition": {"N": 11.0, "Nb": 12.0}, "description": "", "elements": ["N", "Nb"], "formula": "Nb12N11", "identifiers": {"materials_project_id": "mp-1220830"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 8.051118645816842, "energy_above_hull": 0.16235548086956086, "formation_energy_per_atom": -1.050015661431162, "is_stable": false, "ordering": "NM", "theoretical": true, "total_magnetization": 0.0255147, "volume": 261.7203367560617}, "record_id": "mp-1220830", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 8.322043645528904, "alpha": 89.67633931774844, "b": 8.322043645528904, "beta": 89.67633931774844, "c": 5.419031729971877, "gamma": 44.216456092361874, "matrix": [[3.132062, 7.710162, 0.0], [-3.132062, 7.710162, 0.0], [0.0, 0.033041, 5.418931]], "pbc": [true, true, true], "volume": 261.7203367560617}, "properties": {}, "sites": [{"abc": [0.5, 0.0, 0.5], "label": "Nb", "properties": {"magmom": 0.004}, "species": [{"element": "Nb", "occu": 1.0}], "xyz": [1.566031, 3.8716015, 2.7094655]}, {"abc": [0.155822, 0.686616, 0.846609], "label": "Nb", "properties": {"magmom": -0.001}, "species": [{"element": "Nb", "occu": 1.0}], "xyz": [-1.6624797172280001, 6.523306262925001, 4.5877157549789995]}, {"abc": [0.844178, 0.313384, 0.153391], "label": "Nb", "properties": {"magmom": -0.001}, "species": [{"element": "Nb", "occu": 1.0}], "xyz": [1.662479717228, 8.930058737075, 0.831215245021]}, {"abc": [0.313384, 0.844178, 0.153391], "label": "Nb", "properties": {"magmom": -0.001}, "species": [{"element": "Nb", "occu": 1.0}], "xyz": [-1.662479717228, 8.930058737075, 0.831215245021]}, {"abc": [0.0, 0.5, 0.5], "label": "Nb", "properties": {"magmom": 0.004}, "species": [{"element": "Nb", "occu": 1.0}], "xyz": [-1.566031, 3.8716015, 2.7094655]}, {"abc": [0.686616, 0.155822, 0.846609], "label": "Nb", "properties": {"magmom": -0.001}, "species": [{"element": "Nb", "occu": 1.0}], "xyz": [1.6624797172280001, 6.523306262925001, 4.5877157549789995]}, {"abc": [0.921908, 0.921908, 0.314099], "label": "Nb", "properties": {"magmom": 0.001}, "species": [{"element": "Nb", "occu": 1.0}], "xyz": [0.0, 14.226498203251001, 1.702080808169]}, {"abc": [0.584349, 0.584349, 0.675202], "label": "Nb", "properties": {"magmom": -0.001}, "species": [{"element": "Nb", "occu": 1.0}], "xyz": [0.0, 9.033160258358, 3.6588730490619996]}, {"abc": [0.249836, 0.249836, 0.996102], "label": "Nb", "properties": {"magmom": 0.003}, "species": [{"element": "Nb", "occu": 1.0}], "xyz": [0.0, 3.8854642730460003, 5.397808006962]}, {"abc": [0.415651, 0.415651, 0.324798], "label": "Nb", "properties": {"magmom": -0.001}, "species": [{"element": "Nb", "occu": 1.0}], "xyz": [0.0, 6.420204741642, 1.7600579509379999]}, {"abc": [0.078092, 0.078092, 0.685901], "label": "Nb", "properties": {"magmom": 0.001}, "species": [{"element": "Nb", "occu": 1.0}], "xyz": [0.0, 1.226866796749, 3.7168501918309995]}, {"abc": [0.750164, 0.750164, 0.003898], "label": "Nb", "properties": {"magmom": 0.003}, "species": [{"element": "Nb", "occu": 1.0}], "xyz": [0.0, 11.567900726954, 0.021122993038]}, {"abc": [0.748942, 0.251058, 0.5], "label": "N", "properties": {"magmom": 0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [1.5594035568079998, 7.726682500000001, 2.7094655]}, {"abc": [0.416707, 0.917947, 0.83309], "label": "N", "properties": {"magmom": 0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [-1.5699147568799998, 10.317924680638, 4.514457226789999]}, {"abc": [0.082053, 0.583293, 0.16691], "label": "N", "properties": {"magmom": 0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [-1.5699147568799998, 5.135440319362, 0.90447377321]}, {"abc": [0.583293, 0.082053, 0.16691], "label": "N", "properties": {"magmom": 0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [1.5699147568799998, 5.135440319362, 0.90447377321]}, {"abc": [0.251058, 0.748942, 0.5], "label": "N", "properties": {"magmom": 0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [-1.5594035568079998, 7.726682500000001, 2.7094655]}, {"abc": [0.917947, 0.416707, 0.83309], "label": "N", "properties": {"magmom": 0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [1.5699147568799998, 10.317924680638, 4.514457226789999]}, {"abc": [0.835441, 0.835441, 0.659955], "label": "N", "properties": {"magmom": 0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [0.0, 12.904576476039, 3.5762506081049996]}, {"abc": [0.5, 0.5, 0.0], "label": "N", "properties": {"magmom": 0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [0.0, 7.710162, 0.0]}, {"abc": [0.164559, 0.164559, 0.340045], "label": "N", "properties": {"magmom": 0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [0.0, 2.548788523961, 1.8426803918949999]}, {"abc": [0.662046, 0.662046, 0.331249], "label": "N", "properties": {"magmom": -0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [0.0, 10.219908621113001, 1.795015474819]}, {"abc": [0.337954, 0.337954, 0.668751], "label": "N", "properties": {"magmom": -0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [0.0, 5.233456378887, 3.623915525181]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Monoclinic", "hall": "-C 2y", "number": 12, "point_group": "2/m", "symbol": "C2/m", "symprec": 0.1, "version": "2.7.0"}}}
{"cif": "# generated using pymatgen\ndata_Nb16N13\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   8.26466631\n_cell_length_b   8.26466631\n_cell_length_c   8.26466631\n_cell_angle_alpha   135.42053821\n_cell_angle_beta   116.01703371\n_cell_angle_gamma   81.31998459\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   Nb16N13\n_chemical_formula_sum   'Nb16 N13'\n_cell_volume   344.20797659\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  Nb  Nb0  1  0.62640300  0.87680600  0.25040300  1.0\n  Nb  Nb1  1  0.62640300  0.37600000  0.74959700  1.0\n  Nb  Nb2  1  0.25686700  0.00000000  0.25686700  1.0\n  Nb  Nb3  1  0.37359700  0.12319400  0.74959700  1.0\n  Nb  Nb4  1  0.37359700  0.62400000  0.25040300  1.0\n  Nb  Nb5  1  0.01040000  0.25036000  0.76004000  1.0\n  Nb  Nb6  1  0.12964800  0.36918200  0.23953400  1.0\n  Nb  Nb7  1  0.98960000  0.74964000  0.23996000  1.0\n  Nb  Nb8  1  0.12964800  0.89011400  0.76046600  1.0\n  Nb  Nb9  1  0.74933400  0.50000000  0.24933400  1.0\n  Nb  Nb10  1  0.87035200  0.63081800  0.76046600  1.0\n  Nb  Nb11  1  0.74313300  0.00000000  0.74313300  1.0\n  Nb  Nb12  1  0.87035200  0.10988600  0.23953400  1.0\n  Nb  Nb13  1  0.50968000  0.74964000  0.76004000  1.0\n  Nb  Nb14  1  0.49032000  0.25036000  0.23996000  1.0\n  Nb  Nb15  1  0.25066600  0.50000000  0.75066600  1.0\n  N  N16  1  0.50000000  0.50000000  0.00000000  1.0\n  N  N17  1  0.12553700  0.12453400  0.49974800  1.0\n  N  N18  1  0.12553700  0.62578800  0.00100200  1.0\n  N  N19  1  0.24983400  0.74983400  0.50000000  1.0\n  N  N20  1  0.87446300  0.37421200  0.99899800  1.0\n  N  N21  1  0.00000000  0.50000000  0.50000000  1.0\n  N  N22  1  0.87446300  0.87546600  0.50025200  1.0\n  N  N23  1  0.00000000  0.00000000  0.00000000  1.0\n  N  N24  1  0.62478600  0.62578800  0.50025200  1.0\n  N  N25  1  0.62478600  0.12453400  0.99899800  1.0\n  N  N26  1  0.75016600  0.25016600  0.50000000  1.0\n  N  N27  1  0.37521400  0.87546600  0.00100200  1.0\n  N  N28  1  0.37521400  0.37421200  0.49974800  1.0\n", "composition": {"N": 13.0, "Nb": 16.0}, "description": "", "elements": ["N", "Nb"], "formula": "Nb16N13", "identifiers": {"materials_project_id": "mp-32913"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 8.049660995155088, "energy_above_hull": 0.10180272655172118, "formation_energy_per_atom": -1.0630924128879347, "is_stable": false, "ordering": "NM", "theoretical": true, "total_magnetization": 0.0059869, "volume": 344.20797658868395}, "record_id": "mp-32913", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 8.264666313196257, "alpha": 135.42053820837188, "b": 8.264666313196257, "beta": 116.01703371130967, "c": 8.264666313196257, "gamma": 81.31998459464182, "matrix": [[-3.134708, 4.378564, 6.269489], [3.134708, -4.378564, 6.269489], [3.134708, 4.378564, -6.269489]], "pbc": [true, true, true], "volume": 344.20797658868395}, "properties": {}, "sites": [{"abc": [0.626403, 0.876806, 0.250403], "label": "Nb", "properties": {"magmom": -0.0}, "species": [{"element": "Nb", "occu": 1.0}], "xyz": [1.5698805746479998, 0.0, 7.8544534361339995]}, {"abc": [0.626403, 0.376, 0.749597], "label": "Nb", "properties": {"magmom": -0.0}, "species": [{"element": "Nb", "occu": 1.0}], "xyz": [1.5648274253519998, 4.378564, 1.5849644361340012]}, {"abc": [0.256867, 0.0, 0.256867], "label": "Nb", "properties": {"magmom": -0.0}, "species": [{"element": "Nb", "occu": 1.0}], "xyz": [0.0, 2.2494171979760003, 0.0]}, {"abc": [0.373597, 0.123194, 0.749597], "label": "Nb", "properties": {"magmom": -0.0}, "species": [{"element": "Nb", "occu": 1.0}], "xyz": [1.5648274253519998, 4.378563999999999, -1.5849644361339998]}, {"abc": [0.373597, 0.624, 0.250403], "label": "Nb", "properties": {"magmom": -0.0}, "species": [{"element": "Nb", "occu": 1.0}], "xyz": [1.5698805746479998, -2.220446049250313e-16, 4.684524563865999]}, {"abc": [0.0104, 0.25036, 0.76004], "label": "Nb", "properties": {"magmom": 0.0}, "species": [{"element": "Nb", "occu": 1.0}], "xyz": [3.134708, 2.27720356512, -3.13023046792]}, {"abc": [0.129648, 0.369182, 0.239534], "label": "Nb", "properties": {"magmom": -0.0}, "species": [{"element": "Nb", "occu": 1.0}], "xyz": [1.5017382921439997, 0.0, 1.625653419744]}, {"abc": [0.9896, 0.74964, 0.23996], "label": "Nb", "properties": {"magmom": 0.0}, "species": [{"element": "Nb", "occu": 1.0}], "xyz": [-3.3306690738754696e-16, 2.1013604348800006, 9.39971946792]}, {"abc": [0.129648, 0.890114, 0.760466], "label": "Nb", "properties": {"magmom": -0.0}, "species": [{"element": "Nb", "occu": 1.0}], "xyz": [4.767677707855999, 0.0, 1.6256534197439994]}, {"abc": [0.749334, 0.5, 0.249334], "label": "Nb", "properties": {"magmom": -0.0}, "species": [{"element": "Nb", "occu": 1.0}], "xyz": [3.3306690738754696e-16, 2.183449752752, 6.269489]}, {"abc": [0.870352, 0.630818, 0.760466], "label": "Nb", "properties": {"magmom": -0.0}, "species": [{"element": "Nb", "occu": 1.0}], "xyz": [1.6329697078559997, 4.378564, 4.643835580256001]}, {"abc": [0.743133, 0.0, 0.743133], "label": "Nb", "properties": {"magmom": -0.0}, "species": [{"element": "Nb", "occu": 1.0}], "xyz": [0.0, 6.507710802024, 0.0]}, {"abc": [0.870352, 0.109886, 0.239534], "label": "Nb", "properties": {"magmom": -0.0}, "species": [{"element": "Nb", "occu": 1.0}], "xyz": [-1.6329697078560002, 4.378564, 4.643835580256]}, {"abc": [0.50968, 0.74964, 0.76004], "label": "Nb", "properties": {"magmom": 0.0}, "species": [{"element": "Nb", "occu": 1.0}], "xyz": [3.134708, 2.2772035651200007, 3.1302304679199997]}, {"abc": [0.49032, 0.25036, 0.23996], "label": "Nb", "properties": {"magmom": 0.0}, "species": [{"element": "Nb", "occu": 1.0}], "xyz": [3.3306690738754696e-16, 2.1013604348799997, 3.13925853208]}, {"abc": [0.250666, 0.5, 0.750666], "label": "Nb", "properties": {"magmom": -0.0}, "species": [{"element": "Nb", "occu": 1.0}], "xyz": [3.1347080000000003, 2.195114247248, 0.0]}, {"abc": [0.5, 0.5, 0.0], "label": "N", "properties": {"magmom": 0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [0.0, 0.0, 6.269489]}, {"abc": [0.125537, 0.124534, 0.499748], "label": "N", "properties": {"magmom": 0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [1.5634199414599999, 2.192570301564, -1.5653472050530002]}, {"abc": [0.125537, 0.625788, 0.001002], "label": "N", "properties": {"magmom": 0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [1.571281789124, -2.1859936984359996, 4.704141794947]}, {"abc": [0.249834, 0.749834, 0.5], "label": "N", "properties": {"magmom": 0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [3.134708, -4.440892098500626e-16, 3.132663029652001]}, {"abc": [0.874463, 0.374212, 0.998998], "label": "N", "properties": {"magmom": 0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [1.563426210876, 6.5645576984359995, 1.5653472050530004]}, {"abc": [0.0, 0.5, 0.5], "label": "N", "properties": {"magmom": 0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [3.134708, 0.0, 0.0]}, {"abc": [0.874463, 0.875466, 0.500252], "label": "N", "properties": {"magmom": 0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [1.5712880585399998, 2.1859936984360004, 7.8348362050530005]}, {"abc": [0.0, 0.0, 0.0], "label": "N", "properties": {"magmom": 0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [0.0, 0.0, 0.0]}, {"abc": [0.624786, 0.625788, 0.500252], "label": "N", "properties": {"magmom": 0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [1.5712849238320004, 2.185998077, 4.704135525458]}, {"abc": [0.624786, 0.124534, 0.998998], "label": "N", "properties": {"magmom": 0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [1.5634230761680004, 6.564562077, -1.5653534745420004]}, {"abc": [0.750166, 0.250166, 0.5], "label": "N", "properties": {"magmom": 0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [0.0, 4.378563999999999, 3.1368259703479993]}, {"abc": [0.375214, 0.875466, 0.001002], "label": "N", "properties": {"magmom": 0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [1.5712849238319997, -2.185998077, 7.834842474542]}, {"abc": [0.375214, 0.374212, 0.499748], "label": "N", "properties": {"magmom": 0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [1.563423076168, 2.192565923, 1.565353474542]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Orthorhombic", "hall": "-I 2 2", "number": 71, "point_group": "mmm", "symbol": "Immm", "symprec": 0.1, "version": "2.7.0"}}}
{"cif": "# generated using pymatgen\ndata_Nb16N9\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   8.21031299\n_cell_length_b   8.21031299\n_cell_length_c   8.21031299\n_cell_angle_alpha   136.19638126\n_cell_angle_beta   114.49750620\n_cell_angle_gamma   82.16214364\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   Nb16N9\n_chemical_formula_sum   'Nb16 N9'\n_cell_volume   336.74738143\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  Nb  Nb0  1  0.37765300  0.63210300  0.25445100  1.0\n  Nb  Nb1  1  0.37765300  0.12320200  0.74554900  1.0\n  Nb  Nb2  1  0.75637900  0.00000000  0.75637900  1.0\n  Nb  Nb3  1  0.62234700  0.36789700  0.74554900  1.0\n  Nb  Nb4  1  0.62234700  0.87679800  0.25445100  1.0\n  Nb  Nb5  1  0.99723100  0.74807300  0.24915800  1.0\n  Nb  Nb6  1  0.87239800  0.12656500  0.25416700  1.0\n  Nb  Nb7  1  0.00276900  0.25192700  0.75084200  1.0\n  Nb  Nb8  1  0.87239800  0.61823100  0.74583300  1.0\n  Nb  Nb9  1  0.24862800  0.50000000  0.74862800  1.0\n  Nb  Nb10  1  0.12760200  0.87343500  0.74583300  1.0\n  Nb  Nb11  1  0.24362100  0.00000000  0.24362100  1.0\n  Nb  Nb12  1  0.12760200  0.38176900  0.25416700  1.0\n  Nb  Nb13  1  0.50108500  0.25192700  0.24915800  1.0\n  Nb  Nb14  1  0.49891500  0.74807300  0.75084200  1.0\n  Nb  Nb15  1  0.75137200  0.50000000  0.25137200  1.0\n  N  N16  1  0.87443600  0.37457600  0.99875200  1.0\n  N  N17  1  0.87443600  0.87568400  0.49986000  1.0\n  N  N18  1  0.12556400  0.12431600  0.50014000  1.0\n  N  N19  1  0.12556400  0.62542400  0.00124800  1.0\n  N  N20  1  0.37582400  0.87568400  0.00124800  1.0\n  N  N21  1  0.37582400  0.37457600  0.50014000  1.0\n  N  N22  1  0.62417600  0.62542400  0.49986000  1.0\n  N  N23  1  0.62417600  0.12431600  0.99875200  1.0\n  N  N24  1  0.00000000  0.00000000  0.00000000  1.0\n", "composition": {"N": 9.0, "Nb": 16.0}, "description": "", "elements": ["N", "Nb"], "formula": "Nb16N9", "identifiers": {"materials_project_id": "mp-685050"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 7.951725776401219, "energy_above_hull": 0.13588780799999967, "formation_energy_per_atom": -0.8892379790166683, "is_stable": false, "ordering": "NM", "theoretical": true, "total_magnetization": 0.0190223, "volume": 336.74738143101547}, "record_id": "mp-685050", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 8.210312985145269, "alpha": 136.19638125876827, "b": 8.210312985145269, "beta": 114.49750620330639, "c": 8.210312985145269, "gamma": 82.1621436378565, "matrix": [[-3.062587, 4.44172, 6.188774], [3.062587, -4.44172, 6.188774], [3.062587, 4.44172, -6.188774]], "pbc": [true, true, true], "volume": 336.74738143101547}, "properties": {}, "sites": [{"abc": [0.377653, 0.632103, 0.254451], "label": "Nb", "properties": {"magmom": 0.0}, "species": [{"element": "Nb", "occu": 1.0}], "xyz": [1.5585535868869997, 4.4417200000257395e-06, 4.67441194607]}, {"abc": [0.377653, 0.123202, 0.745549], "label": "Nb", "properties": {"magmom": 0.0}, "species": [{"element": "Nb", "occu": 1.0}], "xyz": [1.504030350526, 4.44172, -1.5143558651560003]}, {"abc": [0.756379, 0.0, 0.756379], "label": "Nb", "properties": {"magmom": -0.001}, "species": [{"element": "Nb", "occu": 1.0}], "xyz": [0.0, 6.71924746376, 0.0]}, {"abc": [0.622347, 0.367897, 0.745549], "label": "Nb", "properties": {"magmom": 0.0}, "species": [{"element": "Nb", "occu": 1.0}], "xyz": [1.504033413113, 4.44171555828, 1.5143620539299993]}, {"abc": [0.622347, 0.876798, 0.254451], "label": "Nb", "properties": {"magmom": 0.0}, "species": [{"element": "Nb", "occu": 1.0}], "xyz": [1.5585566494740002, 2.220446049250313e-16, 7.703129865156002]}, {"abc": [0.997231, 0.748073, 0.249158], "label": "Nb", "properties": {"magmom": 0.0}, "species": [{"element": "Nb", "occu": 1.0}], "xyz": [0.0, 2.2133801435200002, 9.259309465004]}, {"abc": [0.872398, 0.126565, 0.254167], "label": "Nb", "properties": {"magmom": -0.0}, "species": [{"element": "Nb", "occu": 1.0}], "xyz": [-1.5057698999420004, 4.44172, 4.609374120104001]}, {"abc": [0.002769, 0.251927, 0.750842], "label": "Nb", "properties": {"magmom": 0.0}, "species": [{"element": "Nb", "occu": 1.0}], "xyz": [3.062587, 2.22833985648, -3.0705354650040007]}, {"abc": [0.872398, 0.618231, 0.745833], "label": "Nb", "properties": {"magmom": -0.0}, "species": [{"element": "Nb", "occu": 1.0}], "xyz": [1.5057698999419995, 4.44172, 4.609374120104]}, {"abc": [0.248628, 0.5, 0.748628], "label": "Nb", "properties": {"magmom": -0.001}, "species": [{"element": "Nb", "occu": 1.0}], "xyz": [3.062587, 2.2086719203199996, 0.0]}, {"abc": [0.127602, 0.873435, 0.745833], "label": "Nb", "properties": {"magmom": -0.0}, "species": [{"element": "Nb", "occu": 1.0}], "xyz": [4.568356899942, 0.0, 1.579399879896]}, {"abc": [0.243621, 0.0, 0.243621], "label": "Nb", "properties": {"magmom": -0.001}, "species": [{"element": "Nb", "occu": 1.0}], "xyz": [0.0, 2.1641925362400003, 0.0]}, {"abc": [0.127602, 0.381769, 0.254167], "label": "Nb", "properties": {"magmom": -0.0}, "species": [{"element": "Nb", "occu": 1.0}], "xyz": [1.5568171000580002, -4.440892098500626e-16, 1.5793998798960003]}, {"abc": [0.501085, 0.251927, 0.249158], "label": "Nb", "properties": {"magmom": 0.0}, "species": [{"element": "Nb", "occu": 1.0}], "xyz": [0.0, 2.2133801435200002, 3.1182385349960007]}, {"abc": [0.498915, 0.748073, 0.750842], "label": "Nb", "properties": {"magmom": 0.0}, "species": [{"element": "Nb", "occu": 1.0}], "xyz": [3.062587, 2.22833985648, 3.0705354650039993]}, {"abc": [0.751372, 0.5, 0.251372], "label": "Nb", "properties": {"magmom": -0.001}, "species": [{"element": "Nb", "occu": 1.0}], "xyz": [0.0, 2.2330480796800005, 6.188774]}, {"abc": [0.874436, 0.374576, 0.998752], "label": "N", "properties": {"magmom": 0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [1.527900153604, 6.65641489264, 1.5488025812400004]}, {"abc": [0.874436, 0.875684, 0.49986], "label": "N", "properties": {"magmom": 0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [1.5346868463960004, 2.21469489264, 7.737576581240001]}, {"abc": [0.125564, 0.124316, 0.50014], "label": "N", "properties": {"magmom": 0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [1.5279001536040002, 2.2270251073600003, -1.5488025812400004]}, {"abc": [0.125564, 0.625424, 0.001248], "label": "N", "properties": {"magmom": 0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [1.534686846396, -2.21469489264, 4.639971418760001]}, {"abc": [0.375824, 0.875684, 0.001248], "label": "N", "properties": {"magmom": 0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [1.5346868463960002, -2.2146948926400003, 7.737576581240001]}, {"abc": [0.375824, 0.374576, 0.50014], "label": "N", "properties": {"magmom": 0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [1.5279001536040002, 2.22702510736, 1.5488025812399995]}, {"abc": [0.624176, 0.625424, 0.49986], "label": "N", "properties": {"magmom": 0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [1.5346868463960002, 2.21469489264, 4.63997141876]}, {"abc": [0.624176, 0.124316, 0.998752], "label": "N", "properties": {"magmom": 0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [1.527900153604, 6.65641489264, -1.5488025812400004]}, {"abc": [0.0, 0.0, 0.0], "label": "N", "properties": {"magmom": 0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [0.0, 0.0, 0.0]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Orthorhombic", "hall": "-I 2 2", "number": 71, "point_group": "mmm", "symbol": "Immm", "symprec": 0.1, "version": "2.7.0"}}}
{"cif": "# generated using pymatgen\ndata_Nb20N17\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   8.28385745\n_cell_length_b   8.28385745\n_cell_length_c   10.35817115\n_cell_angle_alpha   62.70946778\n_cell_angle_beta   62.70946778\n_cell_angle_gamma   44.48321365\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   Nb20N17\n_chemical_formula_sum   'Nb20 N17'\n_cell_volume   432.65773377\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  Nb  Nb0  1  0.00000000  0.50000000  0.00000000  1.0\n  Nb  Nb1  1  0.60861600  0.08876800  0.19513900  1.0\n  Nb  Nb2  1  0.71404200  0.18997600  0.40405700  1.0\n  Nb  Nb3  1  0.18997600  0.71404200  0.40405700  1.0\n  Nb  Nb4  1  0.28595800  0.81002400  0.59594300  1.0\n  Nb  Nb5  1  0.85981500  0.85981500  0.68731800  1.0\n  Nb  Nb6  1  0.81002400  0.28595800  0.59594300  1.0\n  Nb  Nb7  1  0.91123200  0.39138400  0.80486100  1.0\n  Nb  Nb8  1  0.44991100  0.44991100  0.90011500  1.0\n  Nb  Nb9  1  0.39138400  0.91123200  0.80486100  1.0\n  Nb  Nb10  1  0.50000000  0.00000000  0.00000000  1.0\n  Nb  Nb11  1  0.05721700  0.05721700  0.09151300  1.0\n  Nb  Nb12  1  0.14018500  0.14018500  0.31268200  1.0\n  Nb  Nb13  1  0.08876800  0.60861600  0.19513900  1.0\n  Nb  Nb14  1  0.65688400  0.65688400  0.29175400  1.0\n  Nb  Nb15  1  0.75111800  0.75111800  0.49941800  1.0\n  Nb  Nb16  1  0.24888200  0.24888200  0.50058200  1.0\n  Nb  Nb17  1  0.34311600  0.34311600  0.70824600  1.0\n  Nb  Nb18  1  0.94278300  0.94278300  0.90848700  1.0\n  Nb  Nb19  1  0.55008900  0.55008900  0.09988500  1.0\n  N  N20  1  0.39928200  0.39928200  0.30087500  1.0\n  N  N21  1  0.50000000  0.50000000  0.50000000  1.0\n  N  N22  1  0.09569100  0.09569100  0.70572500  1.0\n  N  N23  1  0.64912100  0.14981900  0.79996700  1.0\n  N  N24  1  0.60071800  0.60071800  0.69912500  1.0\n  N  N25  1  0.70455900  0.70455900  0.89443100  1.0\n  N  N26  1  0.24839200  0.75160800  0.00000000  1.0\n  N  N27  1  0.35087900  0.85018100  0.20003300  1.0\n  N  N28  1  0.29544100  0.29544100  0.10556900  1.0\n  N  N29  1  0.85018100  0.35087900  0.20003300  1.0\n  N  N30  1  0.94999100  0.45046400  0.39888000  1.0\n  N  N31  1  0.90430900  0.90430900  0.29427500  1.0\n  N  N32  1  0.45046400  0.94999100  0.39888000  1.0\n  N  N33  1  0.54953600  0.05000900  0.60112000  1.0\n  N  N34  1  0.05000900  0.54953600  0.60112000  1.0\n  N  N35  1  0.14981900  0.64912100  0.79996700  1.0\n  N  N36  1  0.75160800  0.24839200  0.00000000  1.0\n", "composition": {"N": 17.0, "Nb": 20.0}, "description": "", "elements": ["N", "Nb"], "formula": "Nb20N17", "identifiers": {"materials_project_id": "mp-1173647"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 8.045368514019435, "energy_above_hull": 0.12533317432432156, "formation_energy_per_atom": -1.0572692310472975, "is_stable": false, "ordering": "NM", "theoretical": true, "total_magnetization": 0.0086722, "volume": 432.65773377264776}, "record_id": "mp-1173647", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 8.283857445980646, "alpha": 62.70946777821348, "b": 8.283857445980646, "beta": 62.70946777821348, "c": 10.358171153090877, "gamma": 44.48321364535237, "matrix": [[3.135548, 7.667505, 0.0], [-3.135548, 7.667505, 0.0], [0.0, 5.131018, 8.99802]], "pbc": [true, true, true], "volume": 432.65773377264776}, "properties": {}, "sites": [{"abc": [0.0, 0.5, 0.0], "label": "Nb", "properties": {"magmom": -0.0}, "species": [{"element": "Nb", "occu": 1.0}], "xyz": [-1.567774, 3.8337525, 0.0]}, {"abc": [0.608616, 0.088768, 0.195139], "label": "Nb", "properties": {"magmom": 0.0}, "species": [{"element": "Nb", "occu": 1.0}], "xyz": [1.630008356704, 6.348457028422, 1.75586462478]}, {"abc": [0.714042, 0.189976, 0.404057], "label": "Nb", "properties": {"magmom": 0.0}, "species": [{"element": "Nb", "occu": 1.0}], "xyz": [1.643234098168, 9.004786275116, 3.63571296714]}, {"abc": [0.189976, 0.714042, 0.404057], "label": "Nb", "properties": {"magmom": 0.0}, "species": [{"element": "Nb", "occu": 1.0}], "xyz": [-1.643234098168, 9.004786275116, 3.63571296714]}, {"abc": [0.285958, 0.810024, 0.595943], "label": "Nb", "properties": {"magmom": 0.0}, "species": [{"element": "Nb", "occu": 1.0}], "xyz": [-1.643234098168, 11.461241724884001, 5.36230703286]}, {"abc": [0.859815, 0.859815, 0.687318], "label": "Nb", "properties": {"magmom": -0.0}, "species": [{"element": "Nb", "occu": 1.0}], "xyz": [0.0, 16.711912652874002, 6.18450111036]}, {"abc": [0.810024, 0.285958, 0.595943], "label": "Nb", "properties": {"magmom": 0.0}, "species": [{"element": "Nb", "occu": 1.0}], "xyz": [1.643234098168, 11.461241724884001, 5.36230703286]}, {"abc": [0.911232, 0.391384, 0.804861], "label": "Nb", "properties": {"magmom": 0.0}, "species": [{"element": "Nb", "occu": 1.0}], "xyz": [1.630008356704, 14.117570971578001, 7.24215537522]}, {"abc": [0.449911, 0.449911, 0.900115], "label": "Nb", "properties": {"magmom": 0.0}, "species": [{"element": "Nb", "occu": 1.0}], "xyz": [0.0, 11.51789595118, 8.0992527723]}, {"abc": [0.391384, 0.911232, 0.804861], "label": "Nb", "properties": {"magmom": 0.0}, "species": [{"element": "Nb", "occu": 1.0}], "xyz": [-1.630008356704, 14.117570971578001, 7.24215537522]}, {"abc": [0.5, 0.0, 0.0], "label": "Nb", "properties": {"magmom": -0.0}, "species": [{"element": "Nb", "occu": 1.0}], "xyz": [1.567774, 3.8337525, 0.0]}, {"abc": [0.057217, 0.057217, 0.091513], "label": "Nb", "properties": {"magmom": 0.0}, "species": [{"element": "Nb", "occu": 1.0}], "xyz": [0.0, 1.3469781174039999, 0.82343580426]}, {"abc": [0.140185, 0.140185, 0.312682], "label": "Nb", "properties": {"magmom": -0.0}, "species": [{"element": "Nb", "occu": 1.0}], "xyz": [0.0, 3.7541153471260005, 2.81351888964]}, {"abc": [0.088768, 0.608616, 0.195139], "label": "Nb", "properties": {"magmom": 0.0}, "species": [{"element": "Nb", "occu": 1.0}], "xyz": [-1.630008356704, 6.348457028422, 1.75586462478]}, {"abc": [0.656884, 0.656884, 0.291754], "label": "Nb", "properties": {"magmom": 0.0}, "species": [{"element": "Nb", "occu": 1.0}], "xyz": [0.0, 11.570317734412, 2.62520832708]}, {"abc": [0.751118, 0.751118, 0.499418], "label": "Nb", "properties": {"magmom": 0.0}, "species": [{"element": "Nb", "occu": 1.0}], "xyz": [0.0, 14.080924788704, 4.49377315236]}, {"abc": [0.248882, 0.248882, 0.500582], "label": "Nb", "properties": {"magmom": 0.0}, "species": [{"element": "Nb", "occu": 1.0}], "xyz": [0.0, 6.385103211296, 4.50424684764]}, {"abc": [0.343116, 0.343116, 0.708246], "label": "Nb", "properties": {"magmom": 0.0}, "species": [{"element": "Nb", "occu": 1.0}], "xyz": [0.0, 8.895710265588, 6.372811672920001]}, {"abc": [0.942783, 0.942783, 0.908487], "label": "Nb", "properties": {"magmom": 0.0}, "species": [{"element": "Nb", "occu": 1.0}], "xyz": [0.0, 19.119049882596002, 8.174584195740001]}, {"abc": [0.550089, 0.550089, 0.099885], "label": "Nb", "properties": {"magmom": 0.0}, "species": [{"element": "Nb", "occu": 1.0}], "xyz": [0.0, 8.94813204882, 0.8987672277000001]}, {"abc": [0.399282, 0.399282, 0.300875], "label": "N", "properties": {"magmom": -0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [0.0, 7.66678850357, 2.7072792675]}, {"abc": [0.5, 0.5, 0.5], "label": "N", "properties": {"magmom": -0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [0.0, 10.233014, 4.49901]}, {"abc": [0.095691, 0.095691, 0.705725], "label": "N", "properties": {"magmom": -0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [0.0, 5.0885101199600005, 6.3501276645]}, {"abc": [0.649121, 0.149819, 0.799967], "label": "N", "properties": {"magmom": 0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [1.565585387496, 10.230521521105999, 7.19811906534]}, {"abc": [0.600718, 0.600718, 0.699125], "label": "N", "properties": {"magmom": -0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [0.0, 12.799239496430001, 6.290740732500001]}, {"abc": [0.704559, 0.704559, 0.894431], "label": "N", "properties": {"magmom": -0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [0.0, 15.393760871348, 8.04810802662]}, {"abc": [0.248392, 0.751608, 0.0], "label": "N", "properties": {"magmom": -0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [-1.5778579223680003, 7.667505, 0.0]}, {"abc": [0.350879, 0.850181, 0.200033], "label": "N", "properties": {"magmom": 0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [-1.5655853874959997, 10.235506478894, 1.79990093466]}, {"abc": [0.295441, 0.295441, 0.105569], "label": "N", "properties": {"magmom": -0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [0.0, 5.072267128652, 0.94991197338]}, {"abc": [0.850181, 0.350879, 0.200033], "label": "N", "properties": {"magmom": 0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [1.5655853874959997, 10.235506478894, 1.79990093466]}, {"abc": [0.949991, 0.450464, 0.39888], "label": "N", "properties": {"magmom": -0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [1.5662908857960003, 12.784656174615, 3.5891302176]}, {"abc": [0.904309, 0.904309, 0.294275], "label": "N", "properties": {"magmom": -0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [0.0, 15.377517880040001, 2.6478923355000004]}, {"abc": [0.450464, 0.949991, 0.39888], "label": "N", "properties": {"magmom": -0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [-1.5662908857960003, 12.784656174615, 3.5891302176]}, {"abc": [0.549536, 0.050009, 0.60112], "label": "N", "properties": {"magmom": -0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [1.566290885796, 7.681371825385001, 5.4088897824]}, {"abc": [0.050009, 0.549536, 0.60112], "label": "N", "properties": {"magmom": -0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [-1.566290885796, 7.681371825385001, 5.4088897824]}, {"abc": [0.149819, 0.649121, 0.799967], "label": "N", "properties": {"magmom": 0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [-1.565585387496, 10.230521521105999, 7.19811906534]}, {"abc": [0.751608, 0.248392, 0.0], "label": "N", "properties": {"magmom": -0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [1.5778579223680003, 7.667505, 0.0]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Monoclinic", "hall": "-C 2y", "number": 12, "point_group": "2/m", "symbol": "C2/m", "symprec": 0.1, "version": "2.7.0"}}}
{"cif": "# generated using pymatgen\ndata_Nb2N\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   5.01212402\n_cell_length_b   5.33466798\n_cell_length_c   5.33479099\n_cell_angle_alpha   120.00076276\n_cell_angle_beta   89.99929145\n_cell_angle_gamma   90.00034971\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   Nb2N\n_chemical_formula_sum   'Nb6 N3'\n_cell_volume   123.53041659\n_cell_formula_units_Z   3\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  Nb  Nb0  1  0.24770154  0.33416706  0.33417731  1.0\n  Nb  Nb1  1  0.24770156  0.66583210  0.00001022  1.0\n  Nb  Nb2  1  0.24771587  -0.00000004  0.66583906  1.0\n  Nb  Nb3  1  0.75229849  0.66583209  0.66582269  1.0\n  Nb  Nb4  1  0.75229838  0.33416707  0.99998981  1.0\n  Nb  Nb5  1  0.75228414  -0.00000012  0.33416089  1.0\n  N  N6  1  0.50000005  0.66665818  0.33332950  1.0\n  N  N7  1  0.49999997  0.33334174  0.66667053  1.0\n  N  N8  1  0.00000001  -0.00000009  -0.00000002  1.0\n", "composition": {"N": 3.0, "Nb": 6.0}, "description": "", "elements": ["N", "Nb"], "formula": "Nb2N", "identifiers": {"materials_project_id": "mp-1079585"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 8.058129225542817, "energy_above_hull": 0.0, "formation_energy_per_atom": -0.982903795138886, "is_stable": true, "ordering": "Unknown", "theoretical": true, "total_magnetization": 3e-06, "volume": 123.53041659175386}, "record_id": "mp-1079585", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 5.012124020064261, "alpha": 120.0007627593405, "b": 5.334667979413429, "beta": 89.99929145031408, "c": 5.334790989002125, "gamma": 90.0003497079091, "matrix": [[-1.293e-05, 2.184e-05, -5.01212402], [-2.66727226, -4.61999363, 1.931e-05], [-2.66739572, 4.62006439, -3.896e-05]], "pbc": [true, true, true], "volume": 123.53041659175386}, "properties": {}, "sites": [{"abc": [0.24770154, 0.33416706, 0.33417731], "label": "Nb", "properties": {}, "species": [{"element": "Nb", "occu": 1.0}], "xyz": [-1.7827008585397808, 7.641112279666018e-05, -1.2415174052070597]}, {"abc": [0.24770156, 0.6658321, 1.022e-05], "label": "Nb", "properties": {}, "species": [{"element": "Nb", "occu": 1.0}], "xyz": [-1.7759859537129752, -3.076087433789387, -1.2414980818477914]}, {"abc": [0.24771587, -4e-08, 0.66583906], "label": "Nb", "properties": {}, "species": [{"element": "Nb", "occu": 1.0}], "xyz": [-1.7760593551281318, 3.0762249254914193, -1.2416086032527476]}, {"abc": [0.75229849, 0.66583209, 0.66582269], "label": "Nb", "properties": {}, "species": [{"element": "Nb", "occu": 1.0}], "xyz": [-3.551977784279186, 2.01158724442152e-05, -3.770626415173074]}, {"abc": [0.75229838, 0.33416707, 0.99998981], "label": "Nb", "properties": {}, "species": [{"element": "Nb", "occu": 1.0}], "xyz": [-3.5586928224721444, 3.0761840069847204, -3.770645287441963]}, {"abc": [0.75228414, -1.2e-07, 0.33416089], "label": "Nb", "properties": {}, "species": [{"element": "Nb", "occu": 1.0}], "xyz": [-0.8913487347386497, 1.54386181270456, -3.7705544268696345]}, {"abc": [0.50000005, 0.66665818, 0.3333295], "label": "N", "properties": {}, "species": [{"element": "N", "occu": 1.0}], "xyz": [-2.6672870170664735, -1.5399418718997964, -2.5060623739540655]}, {"abc": [0.49999997, 0.33334174, 0.66667053], "label": "N", "properties": {}, "species": [{"element": "N", "occu": 1.0}], "xyz": [-2.667393759573876, 1.5400349801016553, -2.5060813962911284]}, {"abc": [1e-08, -9e-08, -2e-08], "label": "N", "properties": {}, "species": [{"element": "N", "occu": 1.0}], "xyz": [2.934022885e-07, 3.233983573e-07, -5.012219890000001e-08]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Trigonal", "hall": "-P 3 2", "number": 162, "point_group": "-3m", "symbol": "P-31m", "symprec": 0.1, "version": "2.7.0"}}}
{"cif": "# generated using pymatgen\ndata_Nb2N\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   3.15742006\n_cell_length_b   3.15742006\n_cell_length_c   4.85669300\n_cell_angle_alpha   90.00000000\n_cell_angle_beta   90.00000000\n_cell_angle_gamma   120.00000126\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   Nb2N\n_chemical_formula_sum   'Nb2 N1'\n_cell_volume   41.93107587\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  Nb  Nb0  1  0.66666700  0.33333300  0.25242000  1.0\n  Nb  Nb1  1  0.33333300  0.66666700  0.74758000  1.0\n  N  N2  1  0.00000000  0.00000000  0.50000000  1.0\n", "composition": {"N": 1.0, "Nb": 2.0}, "description": "", "elements": ["N", "Nb"], "formula": "Nb2N", "identifiers": {"materials_project_id": "mp-1220726"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 7.913176877458671, "energy_above_hull": 0.11733092999999784, "formation_energy_per_atom": -0.8655728651388918, "is_stable": false, "ordering": "NM", "theoretical": true, "total_magnetization": 0.0012896, "volume": 41.931075874934535}, "record_id": "mp-1220726", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 3.1574200602605917, "alpha": 90.0, "b": 3.1574200602605917, "beta": 90.0, "c": 4.856693, "gamma": 120.0000012626792, "matrix": [[1.57871, -2.734406, 0.0], [1.57871, 2.734406, 0.0], [0.0, 0.0, 4.856693]], "pbc": [true, true, true], "volume": 41.931075874934535}, "properties": {}, "sites": [{"abc": [0.666667, 0.333333, 0.25242], "label": "Nb", "properties": {"magmom": 0.0}, "species": [{"element": "Nb", "occu": 1.0}], "xyz": [1.57871, -0.911470489604, 1.22592644706]}, {"abc": [0.333333, 0.666667, 0.74758], "label": "Nb", "properties": {"magmom": 0.0}, "species": [{"element": "Nb", "occu": 1.0}], "xyz": [1.57871, 0.911470489604, 3.63076655294]}, {"abc": [0.0, 0.0, 0.5], "label": "N", "properties": {"magmom": -0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [0.0, 0.0, 2.4283465]}], "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_Nb2N3\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   3.01394272\n_cell_length_b   8.19175301\n_cell_length_c   8.30330112\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   Nb2N3\n_chemical_formula_sum   'Nb8 N12'\n_cell_volume   205.00414001\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  Nb  Nb0  1  0.25000000  0.18724323  0.47826195  1.0\n  Nb  Nb1  1  0.25000000  0.31275677  0.97826195  1.0\n  Nb  Nb2  1  0.75000000  0.81275677  0.52173805  1.0\n  Nb  Nb3  1  0.75000000  0.68724323  0.02173805  1.0\n  Nb  Nb4  1  0.25000000  0.99552424  0.80563984  1.0\n  Nb  Nb5  1  0.25000000  0.50447576  0.30563984  1.0\n  Nb  Nb6  1  0.75000000  0.00447576  0.19436016  1.0\n  Nb  Nb7  1  0.75000000  0.49552424  0.69436016  1.0\n  N  N8  1  0.25000000  0.62623223  0.54562515  1.0\n  N  N9  1  0.25000000  0.87376777  0.04562515  1.0\n  N  N10  1  0.75000000  0.37376777  0.45437485  1.0\n  N  N11  1  0.75000000  0.12623223  0.95437485  1.0\n  N  N12  1  0.25000000  0.95272518  0.37877164  1.0\n  N  N13  1  0.25000000  0.54727482  0.87877164  1.0\n  N  N14  1  0.75000000  0.04727482  0.62122836  1.0\n  N  N15  1  0.75000000  0.45272518  0.12122836  1.0\n  N  N16  1  0.25000000  0.29858760  0.72113622  1.0\n  N  N17  1  0.25000000  0.20141240  0.22113622  1.0\n  N  N18  1  0.75000000  0.70141240  0.27886378  1.0\n  N  N19  1  0.75000000  0.79858760  0.77886378  1.0\n", "composition": {"N": 12.0, "Nb": 8.0}, "description": "", "elements": ["N", "Nb"], "formula": "Nb2N3", "identifiers": {"materials_project_id": "mp-1188869"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 7.381809268723996, "energy_above_hull": 0.017388997749996804, "formation_energy_per_atom": -1.019466941249999, "is_stable": false, "ordering": "Unknown", "theoretical": true, "total_magnetization": 4e-07, "volume": 205.0041400103404}, "record_id": "mp-1188869", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 3.01394272, "alpha": 90.0, "b": 8.19175301, "beta": 90.0, "c": 8.30330112, "gamma": 90.0, "matrix": [[3.01394272, -0.0, 0.0], [-0.0, 8.19175301, 0.0], [0.0, 0.0, 8.30330112]], "pbc": [true, true, true], "volume": 205.0041400103404}, "properties": {}, "sites": [{"abc": [0.25, 0.18724323, 0.47826195], "label": "Nb", "properties": {}, "species": [{"element": "Nb", "occu": 1.0}], "xyz": [0.75348568, 1.5338502929546223, 3.971152985088384]}, {"abc": [0.25, 0.31275677, 0.97826195], "label": "Nb", "properties": {}, "species": [{"element": "Nb", "occu": 1.0}], "xyz": [0.75348568, 2.5620262120453776, 8.122803545088384]}, {"abc": [0.75, 0.81275677, 0.52173805], "label": "Nb", "properties": {}, "species": [{"element": "Nb", "occu": 1.0}], "xyz": [2.2604570400000004, 6.657902717045378, 4.332148134911616]}, {"abc": [0.75, 0.68724323, 0.02173805], "label": "Nb", "properties": {}, "species": [{"element": "Nb", "occu": 1.0}], "xyz": [2.2604570400000004, 5.629726797954621, 0.180497574911616]}, {"abc": [0.25, 0.99552424, 0.80563984], "label": "Nb", "properties": {}, "species": [{"element": "Nb", "occu": 1.0}], "xyz": [0.75348568, 8.155088689547961, 6.689470185788621]}, {"abc": [0.25, 0.50447576, 0.30563984], "label": "Nb", "properties": {}, "species": [{"element": "Nb", "occu": 1.0}], "xyz": [0.75348568, 4.132540825452038, 2.5378196257886207]}, {"abc": [0.75, 0.00447576, 0.19436016], "label": "Nb", "properties": {}, "species": [{"element": "Nb", "occu": 1.0}], "xyz": [2.2604570400000004, 0.036664320452037595, 1.6138309342113792]}, {"abc": [0.75, 0.49552424, 0.69436016], "label": "Nb", "properties": {}, "species": [{"element": "Nb", "occu": 1.0}], "xyz": [2.2604570400000004, 4.059212184547962, 5.76548149421138]}, {"abc": [0.25, 0.62623223, 0.54562515], "label": "N", "properties": {}, "species": [{"element": "N", "occu": 1.0}], "xyz": [0.75348568, 5.129939755061511, 4.530489919095168]}, {"abc": [0.25, 0.87376777, 0.04562515], "label": "N", "properties": {}, "species": [{"element": "N", "occu": 1.0}], "xyz": [0.75348568, 7.157689759938488, 0.378839359095168]}, {"abc": [0.75, 0.37376777, 0.45437485], "label": "N", "properties": {}, "species": [{"element": "N", "occu": 1.0}], "xyz": [2.2604570400000004, 3.0618132549384875, 3.7728112009048322]}, {"abc": [0.75, 0.12623223, 0.95437485], "label": "N", "properties": {}, "species": [{"element": "N", "occu": 1.0}], "xyz": [2.2604570400000004, 1.0340632500615121, 7.9244617609048325]}, {"abc": [0.25, 0.95272518, 0.37877164], "label": "N", "properties": {}, "species": [{"element": "N", "occu": 1.0}], "xyz": [0.75348568, 7.804489360967791, 3.1450549826362373]}, {"abc": [0.25, 0.54727482, 0.87877164], "label": "N", "properties": {}, "species": [{"element": "N", "occu": 1.0}], "xyz": [0.75348568, 4.483140154032208, 7.296705542636237]}, {"abc": [0.75, 0.04727482, 0.62122836], "label": "N", "properties": {}, "species": [{"element": "N", "occu": 1.0}], "xyz": [2.2604570400000004, 0.38726364903220817, 5.158246137363764]}, {"abc": [0.75, 0.45272518, 0.12122836], "label": "N", "properties": {}, "species": [{"element": "N", "occu": 1.0}], "xyz": [2.2604570400000004, 3.7086128559677913, 1.0065955773637631]}, {"abc": [0.25, 0.2985876, 0.72113622], "label": "N", "properties": {}, "species": [{"element": "N", "occu": 1.0}], "xyz": [0.75348568, 2.445955871048676, 5.987811183198566]}, {"abc": [0.25, 0.2014124, 0.22113622], "label": "N", "properties": {}, "species": [{"element": "N", "occu": 1.0}], "xyz": [0.75348568, 1.6499206339513237, 1.8361606231985665]}, {"abc": [0.75, 0.7014124, 0.27886378], "label": "N", "properties": {}, "species": [{"element": "N", "occu": 1.0}], "xyz": [2.2604570400000004, 5.745797138951324, 2.3154899368014337]}, {"abc": [0.75, 0.7985876, 0.77886378], "label": "N", "properties": {}, "species": [{"element": "N", "occu": 1.0}], "xyz": [2.2604570400000004, 6.541832376048675, 6.467140496801434]}], "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_Nb32N27\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   3.12698219\n_cell_length_b   3.12698230\n_cell_length_c   100.53569953\n_cell_angle_alpha   60.15527236\n_cell_angle_beta   60.15527118\n_cell_angle_gamma   60.00000061\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   Nb32N27\n_chemical_formula_sum   'Nb32 N27'\n_cell_volume   696.74108574\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  Nb  Nb0  1  0.50446756  0.50446756  0.01520617  1.0\n  Nb  Nb1  1  0.50009766  0.50009766  0.04686584  1.0\n  Nb  Nb2  1  0.49992709  0.49992709  0.07813184  1.0\n  Nb  Nb3  1  0.49518376  0.49518376  0.10982652  1.0\n  Nb  Nb4  1  0.49886794  0.49886794  0.14073113  1.0\n  Nb  Nb5  1  0.50046318  0.50046318  0.17183158  1.0\n  Nb  Nb6  1  0.49932302  0.49932302  0.20318847  1.0\n  Nb  Nb7  1  0.50067698  0.50067698  0.23431153  1.0\n  Nb  Nb8  1  0.49953682  0.49953682  0.26566842  1.0\n  Nb  Nb9  1  0.50113206  0.50113206  0.29676887  1.0\n  Nb  Nb10  1  0.50481624  0.50481624  0.32767348  1.0\n  Nb  Nb11  1  0.50007291  0.50007291  0.35936816  1.0\n  Nb  Nb12  1  0.49990234  0.49990234  0.39063416  1.0\n  Nb  Nb13  1  0.49553244  0.49553244  0.42229383  1.0\n  Nb  Nb14  1  0.50137317  0.50137317  0.45299627  1.0\n  Nb  Nb15  1  0.50358350  0.50358350  0.48403905  1.0\n  Nb  Nb16  1  0.50257147  0.50257147  0.51538392  1.0\n  Nb  Nb17  1  0.49862063  0.49862063  0.54700432  1.0\n  Nb  Nb18  1  0.49992194  0.49992194  0.57813232  1.0\n  Nb  Nb19  1  0.50088306  0.50088306  0.60929221  1.0\n  Nb  Nb20  1  0.49943909  0.49943909  0.64067759  1.0\n  Nb  Nb21  1  0.49995245  0.49995245  0.67187946  1.0\n  Nb  Nb22  1  0.50017337  0.50017337  0.70310875  1.0\n  Nb  Nb23  1  0.49982663  0.49982663  0.73439125  1.0\n  Nb  Nb24  1  0.50004755  0.50004755  0.76562054  1.0\n  Nb  Nb25  1  0.50056091  0.50056091  0.79682241  1.0\n  Nb  Nb26  1  0.49911694  0.49911694  0.82820779  1.0\n  Nb  Nb27  1  0.50007806  0.50007806  0.85936768  1.0\n  Nb  Nb28  1  0.50137937  0.50137937  0.89049568  1.0\n  Nb  Nb29  1  0.49742853  0.49742853  0.92211608  1.0\n  Nb  Nb30  1  0.49641650  0.49641650  0.95346095  1.0\n  Nb  Nb31  1  0.49862683  0.49862683  0.98450373  1.0\n  N  N32  1  0.00598363  0.00598363  0.03068903  1.0\n  N  N33  1  0.99993740  0.99993740  0.06250587  1.0\n  N  N34  1  0.99362881  0.99362881  0.09434730  1.0\n  N  N35  1  0.00275548  0.00275548  0.15599167  1.0\n  N  N36  1  0.99672881  0.99672881  0.18780667  1.0\n  N  N37  1  0.00327119  0.00327119  0.24969333  1.0\n  N  N38  1  0.99724452  0.99724452  0.28150833  1.0\n  N  N39  1  0.00637119  0.00637119  0.34315270  1.0\n  N  N40  1  0.00006260  0.00006260  0.37499413  1.0\n  N  N41  1  0.99401637  0.99401637  0.40681097  1.0\n  N  N42  1  0.00598226  0.00598226  0.46818916  1.0\n  N  N43  1  0.00436231  0.00436231  0.49959103  1.0\n  N  N44  1  0.99971481  0.99971481  0.53127674  1.0\n  N  N45  1  0.99939614  0.99939614  0.56255661  1.0\n  N  N46  1  0.00017795  0.00017795  0.59373332  1.0\n  N  N47  1  0.00010938  0.00010938  0.62498975  1.0\n  N  N48  1  0.99951964  0.99951964  0.65629503  1.0\n  N  N49  1  0.00016285  0.00016285  0.68748473  1.0\n  N  N50  1  0.99983715  0.99983715  0.75001527  1.0\n  N  N51  1  0.00000000  0.00000000  0.71875000  1.0\n  N  N52  1  0.00048036  0.00048036  0.78120497  1.0\n  N  N53  1  0.99989062  0.99989062  0.81251025  1.0\n  N  N54  1  0.99982205  0.99982205  0.84376668  1.0\n  N  N55  1  0.00060386  0.00060386  0.87494339  1.0\n  N  N56  1  0.00028519  0.00028519  0.90622326  1.0\n  N  N57  1  0.99563769  0.99563769  0.93790897  1.0\n  N  N58  1  0.99401774  0.99401774  0.96931084  1.0\n", "composition": {"N": 27.0, "Nb": 32.0}, 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"species": [{"element": "Nb", "occu": 1.0}], "xyz": [1.5678217932162926, 1.1086174802870767, 91.0939177747884]}, {"abc": [0.49742853, 0.49742853, 0.92211608], "label": "Nb", "properties": {"magmom": 0.001}, "species": [{"element": "Nb", "occu": 1.0}], "xyz": [1.5449447024585732, 1.0924409334609375, 94.26052510509878]}, {"abc": [0.4964165, 0.4964165, 0.95346095], "label": "Nb", "properties": {"magmom": 0.001}, "species": [{"element": "Nb", "occu": 1.0}], "xyz": [1.5327538946551535, 1.0838207301715974, 97.40862159331218]}, {"abc": [0.49862683, 0.49862683, 0.98450373], "label": "Nb", "properties": {"magmom": 0.001}, "species": [{"element": "Nb", "occu": 1.0}], "xyz": [1.5322804252312496, 1.083485936740034, 100.53642368176536]}, {"abc": [0.00598363, 0.00598363, 0.03068903], "label": "N", "properties": {"magmom": 0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [0.013247232816900602, 0.0093672086716029, 3.1040368226465898]}, {"abc": [0.9999374, 0.9999374, 0.06250587], "label": "N", "properties": {"magmom": 0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [3.593478749133156, 2.5409733242289936, 9.410823289718719]}, {"abc": [0.99362881, 0.99362881, 0.0943473], "label": "N", "properties": {"magmom": 0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [3.562028267871471, 2.5187344745235327, 12.59227926097017]}, {"abc": [0.00275548, 0.00275548, 0.15599167], "label": "N", "properties": {"magmom": 0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [-0.032534382717850696, -0.023005283710326098, 15.691261686509938]}, {"abc": [0.99672881, 0.99672881, 0.18780667], "label": "N", "properties": {"magmom": 0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [3.5477682605541063, 2.5086511262023894, 21.997924332686065]}, {"abc": [0.00327119, 0.00327119, 0.24969333], "label": "N", "properties": {"magmom": 0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [-0.05619154492910599, -0.0397334243273893, 25.113184389813934]}, {"abc": [0.99724452, 0.99724452, 0.28150833], "label": "N", "properties": {"magmom": 0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [3.5241110983428507, 2.491922985585326, 31.41984703599006]}, {"abc": [0.00637119, 0.00637119, 0.3431527], "label": "N", "properties": {"magmom": 0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [-0.0704515522464709, -0.049816772648532785, 34.518829461529826]}, {"abc": [6.26e-05, 6.26e-05, 0.37499413], "label": "N", "properties": {"magmom": 0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [-0.10190203350815609, -0.07205562235399349, 37.700285432781286]}, {"abc": [0.99401637, 0.99401637, 0.40681097], "label": "N", "properties": {"magmom": 0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [3.4783294828080997, 2.459550493203397, 44.00707189985341]}, {"abc": [0.00598226, 0.00598226, 0.46818916], "label": "N", "properties": {"magmom": 0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [-0.10590902366039581, -0.07488899233189919, 47.0881720707499]}, {"abc": [0.00436231, 0.00436231, 0.49959103], "label": "N", "properties": {"magmom": 0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [-0.12031038893238619, -0.08507229587899869, 50.24009810724121]}, {"abc": [0.99971481, 0.99971481, 0.53127674], "label": "N", "properties": {"magmom": 0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [3.465007273646142, 2.4501302683781407, 56.53807520448866]}, {"abc": [0.99939614, 0.99939614, 0.56255661], "label": "N", "properties": {"magmom": 0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [3.455337702676919, 2.443292848844228, 59.681805032618854]}, {"abc": [0.00017795, 0.00017795, 0.59373332], "label": "N", "properties": {"magmom": 0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [-0.1610582291642359, -0.113885371449845, 59.69162257650455]}, {"abc": [0.00010938, 0.00010938, 0.62498975], "label": "N", "properties": {"magmom": 0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [-0.16981837327831129, -0.12007972905394809, 62.833777919071046]}, {"abc": [0.99951964, 0.99951964, 0.65629503], "label": "N", "properties": {"magmom": 0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [3.4302543654102005, 2.425556250121687, 69.10619697418497]}, {"abc": [0.00016285, 0.00016285, 0.68748473], "label": "N", "properties": {"magmom": 0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [-0.1866455511019206, -0.1319783411694285, 69.11688706987856]}, {"abc": [0.99983715, 0.99983715, 0.75001527], "label": "N", "properties": {"magmom": 0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [3.4058764967269206, 2.4083184930444284, 78.52936785262143]}, {"abc": [0.0, 0.0, 0.71875], "label": "N", "properties": {"magmom": 0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [-0.1957485221875, -0.13841511406249998, 72.25963633125]}, {"abc": [0.00048036, 0.00048036, 0.78120497], "label": "N", "properties": {"magmom": 0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [-0.2110234197852005, -0.1492160982466867, 78.54005794831502]}, {"abc": [0.99989062, 0.99989062, 0.81251025], "label": "N", "properties": {"magmom": 0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [3.3890493189033113, 2.396419880928948, 84.81247700342894]}, {"abc": [0.99982205, 0.99982205, 0.84376668], "label": "N", "properties": {"magmom": 0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [3.380289174789236, 2.3902255233248453, 87.95463234599545]}, {"abc": [0.00060386, 0.00060386, 0.87494339], "label": "N", "properties": {"magmom": 0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [-0.2361067570519189, -0.1669526969692277, 87.96444988988114]}, {"abc": [0.00028519, 0.00028519, 0.90622326], "label": "N", "properties": {"magmom": 0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [-0.24577632802114208, -0.17379011650314077, 91.10817971801134]}, {"abc": [0.99563769, 0.99563769, 0.93790897], "label": "N", "properties": {"magmom": 0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [3.339541334557386, 2.361412447753999, 97.4061568152588]}, {"abc": [0.99401774, 0.99401774, 0.96931084], "label": "N", "properties": {"magmom": 0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [3.3251399692853956, 2.3512291442068993, 100.5580828517501]}], "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_Nb3N\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   5.44016800\n_cell_length_b   5.30040000\n_cell_length_c   9.86545734\n_cell_angle_alpha   62.03620830\n_cell_angle_beta   90.00000000\n_cell_angle_gamma   90.00000000\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   Nb3N\n_chemical_formula_sum   'Nb12 N4'\n_cell_volume   251.25743701\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  Nb  Nb0  1  0.94224900  0.31023300  0.86236800  1.0\n  Nb  Nb1  1  0.05775100  0.31023300  0.36236800  1.0\n  Nb  Nb2  1  0.44240400  0.21879100  0.89428200  1.0\n  Nb  Nb3  1  0.55759600  0.21879100  0.39428200  1.0\n  Nb  Nb4  1  0.15884300  0.66603000  0.00769200  1.0\n  Nb  Nb5  1  0.84115700  0.66603000  0.50769200  1.0\n  Nb  Nb6  1  0.32417300  0.40348500  0.59559700  1.0\n  Nb  Nb7  1  0.67582700  0.40348500  0.09559700  1.0\n  Nb  Nb8  1  0.81121800  0.95388900  0.70740100  1.0\n  Nb  Nb9  1  0.18878200  0.95388900  0.20740100  1.0\n  Nb  Nb10  1  0.30641900  0.82849700  0.67794600  1.0\n  Nb  Nb11  1  0.69358100  0.82849700  0.17794600  1.0\n  N  N12  1  0.16013100  0.04754200  0.79577200  1.0\n  N  N13  1  0.83986900  0.04754200  0.29577200  1.0\n  N  N14  1  0.36778500  0.57153700  0.20894600  1.0\n  N  N15  1  0.63221500  0.57153700  0.70894600  1.0\n", "composition": {"N": 4.0, "Nb": 12.0}, "description": "", "elements": ["N", "Nb"], "formula": "Nb3N", "identifiers": {"materials_project_id": "mp-1120827"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 7.7384008939839015, "energy_above_hull": 0.3928502931249973, "formation_energy_per_atom": -0.3443275532291672, "is_stable": false, "ordering": "NM", "theoretical": true, "total_magnetization": 0.0007476, "volume": 251.25743701405915}, "record_id": "mp-1120827", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 5.440168, "alpha": 62.03620830183193, "b": 5.3004, "beta": 90.0, "c": 9.865457340871988, "gamma": 90.0, "matrix": [[5.440168, 0.0, 0.0], [0.0, 5.3004, 0.0], [0.0, 4.626046, 8.713607]], "pbc": [true, true, true], "volume": 251.25743701405915}, "properties": {}, "sites": [{"abc": [0.942249, 0.310233, 0.862368], "label": "Nb", "properties": {"magmom": -0.0}, "species": [{"element": "Nb", "occu": 1.0}], "xyz": [5.125992857832, 5.633713030128, 7.514335841376]}, {"abc": [0.057751, 0.310233, 0.362368], "label": "Nb", "properties": {"magmom": -0.0}, "species": [{"element": "Nb", "occu": 1.0}], "xyz": [0.31417514216799997, 3.3206900301279996, 3.157532341376]}, {"abc": [0.442404, 0.218791, 0.894282], "label": "Nb", "properties": {"magmom": -0.0}, "species": [{"element": "Nb", "occu": 1.0}], "xyz": [2.406752083872, 5.296669485371999, 7.792421895174]}, {"abc": [0.557596, 0.218791, 0.394282], "label": "Nb", "properties": {"magmom": -0.0}, "species": [{"element": "Nb", "occu": 1.0}], "xyz": [3.033415916128, 2.9836464853719997, 3.435618395174]}, {"abc": [0.158843, 0.66603, 0.007692], "label": "Nb", "properties": {"magmom": -0.0}, "species": [{"element": "Nb", "occu": 1.0}], "xyz": [0.8641326056240001, 3.565808957832, 0.06702506504399999]}, {"abc": [0.841157, 0.66603, 0.507692], "label": "Nb", "properties": {"magmom": -0.0}, "species": [{"element": "Nb", "occu": 1.0}], "xyz": [4.576035394376, 5.878831957832, 4.423828565044]}, {"abc": [0.324173, 0.403485, 0.595597], "label": "Nb", "properties": {"magmom": 0.0}, "species": [{"element": "Nb", "occu": 1.0}], "xyz": [1.763555581064, 4.8938910134619995, 5.189798188379]}, {"abc": [0.675827, 0.403485, 0.095597], "label": "Nb", "properties": {"magmom": 0.0}, "species": [{"element": "Nb", "occu": 1.0}], "xyz": [3.6766124189359997, 2.580868013462, 0.8329946883789999]}, {"abc": [0.811218, 0.953889, 0.707401], "label": "Nb", "properties": {"magmom": 0.001}, "species": [{"element": "Nb", "occu": 1.0}], "xyz": [4.413162204624, 8.328462822046, 6.164014305406999]}, {"abc": [0.188782, 0.953889, 0.207401], "label": "Nb", "properties": {"magmom": 0.001}, "species": [{"element": "Nb", "occu": 1.0}], "xyz": [1.0270057953760001, 6.015439822046, 1.807210805407]}, {"abc": [0.306419, 0.828497, 0.677946], "label": "Nb", "properties": {"magmom": -0.0}, "species": [{"element": "Nb", "occu": 1.0}], "xyz": [1.6669708383919999, 7.527574880316, 5.907355011222]}, {"abc": [0.693581, 0.828497, 0.177946], "label": "Nb", "properties": {"magmom": -0.0}, "species": [{"element": "Nb", "occu": 1.0}], "xyz": [3.773197161608, 5.214551880316, 1.5505515112219999]}, {"abc": [0.160131, 0.047542, 0.795772], "label": "N", "properties": {"magmom": -0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [0.8711395420079999, 3.933269494312, 6.934044469604]}, {"abc": [0.839869, 0.047542, 0.295772], "label": "N", "properties": {"magmom": -0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [4.569028457992, 1.6202464943119999, 2.5772409696039995]}, {"abc": [0.367785, 0.571537, 0.208946], "label": "N", "properties": {"magmom": 0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [2.00081218788, 3.9959685223159997, 1.8206733282219998]}, {"abc": [0.632215, 0.571537, 0.708946], "label": "N", "properties": {"magmom": 0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [3.4393558121199996, 6.308991522315999, 6.177476828222]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Monoclinic", "hall": "P -2yc", "number": 7, "point_group": "m", "symbol": "Pc", "symprec": 0.1, "version": "2.7.0"}}}
{"cif": "# generated using pymatgen\ndata_Nb3N5\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   3.89927146\n_cell_length_b   5.55321496\n_cell_length_c   10.39362921\n_cell_angle_alpha   90.00000071\n_cell_angle_beta   89.99999989\n_cell_angle_gamma   110.56349089\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   Nb3N5\n_chemical_formula_sum   'Nb6 N10'\n_cell_volume   210.71845065\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  Nb  Nb0  1  0.13036553  0.26119366  0.94025561  1.0\n  Nb  Nb1  1  0.13036553  0.26119365  0.55974439  1.0\n  Nb  Nb2  1  0.20229125  0.40409770  0.24999999  1.0\n  Nb  Nb3  1  0.79770115  0.59590245  0.75000000  1.0\n  Nb  Nb4  1  0.86963407  0.73880586  0.05974372  1.0\n  Nb  Nb5  1  0.86963408  0.73880588  0.44025628  1.0\n  N  N6  1  0.30867393  0.61710929  0.42544958  1.0\n  N  N7  1  0.04726095  0.09433175  0.11962161  1.0\n  N  N8  1  0.04726093  0.09433174  0.38037838  1.0\n  N  N9  1  0.30867394  0.61710927  0.07455042  1.0\n  N  N10  1  0.23512697  0.47048328  0.75000001  1.0\n  N  N11  1  0.95273963  0.90566899  0.88037944  1.0\n  N  N12  1  0.69132871  0.38289045  0.57455000  1.0\n  N  N13  1  0.69132869  0.38289044  0.92545001  1.0\n  N  N14  1  0.76487399  0.52951661  0.24999999  1.0\n  N  N15  1  0.95273965  0.90566898  0.61962056  1.0\n", "composition": {"N": 10.0, "Nb": 6.0}, "description": "", "elements": ["N", "Nb"], "formula": "Nb3N5", "identifiers": {"materials_project_id": "mp-754556"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.6958000000000002, "density": 5.496598729865714, "energy_above_hull": 0.01460937796874795, "formation_energy_per_atom": -0.9574430648437495, "is_stable": false, "ordering": "Unknown", "theoretical": true, "total_magnetization": 0.0, "volume": 210.71845065289676}, "record_id": "mp-754556", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 3.89927146472926, "alpha": 90.00000070954987, "b": 5.553214956153782, "beta": 89.99999988971473, "c": 10.39362921, "gamma": 110.56349089315816, "matrix": [[3.89927145, -0.00033892, 0.0], [-1.9500877, 5.19955328, -3e-08], [2e-08, -7e-08, 10.39362921]], "pbc": [true, true, true], "volume": 210.71845065289676}, "properties": {}, "sites": [{"abc": [0.13036553, 0.26119366, 0.94025561], "label": "Nb", "properties": {}, "species": [{"element": "Nb", "occu": 1.0}], "xyz": [-0.0010199356857512505, 1.3580461022648844, 9.772668165126559]}, {"abc": [0.13036553, 0.26119365, 0.55974439], "label": "Nb", "properties": {}, "species": [{"element": "Nb", "occu": 1.0}], "xyz": [-0.0010199237950986263, 1.358046076905137, 5.817775634201823]}, {"abc": [0.20229125, 0.4040977, 0.24999999], "label": "Nb", "properties": {}, "species": [{"element": "Nb", "occu": 1.0}], "xyz": [0.000762546341522338, 2.101058943425007, 2.598407186440777]}, {"abc": [0.79770115, 0.59590245, 0.75], "label": "Nb", "properties": {}, "species": [{"element": "Nb", "occu": 1.0}], "xyz": [1.9483912966823025, 3.098156129083778, 7.795221889622927]}, {"abc": [0.86963407, 0.73880586, 0.05974372], "label": "Nb", "properties": {}, "species": [{"element": "Nb", "occu": 1.0}], "xyz": [1.950203082019254, 3.8411656920851565, 0.6209540511418854]}, {"abc": [0.86963408, 0.73880588, 0.44025628], "label": "Nb", "properties": {}, "species": [{"element": "Nb", "occu": 1.0}], "xyz": [1.9502030896204656, 3.8411657694369534, 4.575860509529763]}, {"abc": [0.30867393, 0.61710929, 0.42544958], "label": "N", "properties": {}, "species": [{"element": "N", "occu": 1.0}], "xyz": [0.00018621513255698808, 3.208587987388145, 4.421965163556953]}, {"abc": [0.04726095, 0.09433175, 0.11962161], "label": "N", "properties": {}, "species": [{"element": "N", "occu": 1.0}], "xyz": [0.0003280900328346857, 0.4904669340659533, 1.2433026570132757]}, {"abc": [0.04726093, 0.09433174, 0.38037838], "label": "N", "properties": {}, "species": [{"element": "N", "occu": 1.0}], "xyz": [0.00032803676341810665, 0.490466863824225, 3.953511838390528]}, {"abc": [0.30867394, 0.61710927, 0.07455042], "label": "N", "properties": {}, "species": [{"element": "N", "occu": 1.0}], "xyz": [0.00018628610904222734, 3.2085879079566317, 0.7748494044164902]}, {"abc": [0.23512697, 0.47048328, 0.75000001], "label": "N", "properties": {}, "species": [{"element": "N", "occu": 1.0}], "xyz": [-0.0006597611376493593, 2.4462231399764853, 7.795221997321795]}, {"abc": [0.95273963, 0.90566899, 0.88037944], "label": "N", "properties": {}, "species": [{"element": "N", "occu": 1.0}], "xyz": [1.948856498479729, 4.708751203406827, 9.150337436297374]}, {"abc": [0.69132871, 0.38289045, 0.57455], "label": "N", "properties": {}, "species": [{"element": "N", "occu": 1.0}], "xyz": [1.9490083559668643, 1.9906249498332826, 5.971659651118786]}, {"abc": [0.69132869, 0.38289044, 0.92545001], "label": "N", "properties": {}, "species": [{"element": "N", "occu": 1.0}], "xyz": [1.9490083045003126, 1.9906248732815277, 9.618784244844079]}, {"abc": [0.76487399, 0.52951661, 0.24999999], "label": "N", "properties": {}, "species": [{"element": "N", "occu": 1.0}], "xyz": [1.949847488947888, 2.752990577747291, 2.59840718267821]}, {"abc": [0.95273965, 0.90566898, 0.61962056], "label": "N", "properties": {}, "species": [{"element": "N", "occu": 1.0}], "xyz": [1.9488565907508577, 4.708751169657638, 6.440106324362488]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Orthorhombic", "hall": "-C 2c 2", "number": 63, "point_group": "mmm", "symbol": "Cmcm", "symprec": 0.1, "version": "2.7.0"}}}
{"cif": "# generated using pymatgen\ndata_Nb4N3\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   5.36496508\n_cell_length_b   5.36496508\n_cell_length_c   5.36496508\n_cell_angle_alpha   131.23953669\n_cell_angle_beta   131.23953669\n_cell_angle_gamma   71.43278082\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   Nb4N3\n_chemical_formula_sum   'Nb4 N3'\n_cell_volume   85.45369441\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  Nb  Nb0  1  0.00000000  0.50000000  0.50000000  1.0\n  Nb  Nb1  1  0.74612200  0.74612200  0.00000000  1.0\n  Nb  Nb2  1  0.25387800  0.25387800  0.00000000  1.0\n  Nb  Nb3  1  0.50000000  0.00000000  0.50000000  1.0\n  N  N4  1  0.25000000  0.75000000  0.50000000  1.0\n  N  N5  1  0.75000000  0.25000000  0.50000000  1.0\n  N  N6  1  0.00000000  0.00000000  0.00000000  1.0\n", "composition": {"N": 3.0, "Nb": 4.0}, "description": "", "elements": ["N", "Nb"], "formula": "Nb4N3", "identifiers": {"materials_project_id": "mp-569167"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 8.037975624232583, "energy_above_hull": 0.06939945571429007, "formation_energy_per_atom": -1.0642971675595203, "is_stable": false, "ordering": "NM", "theoretical": false, "total_magnetization": 0.0028543, "volume": 85.45369441366209}, "record_id": "mp-569167", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 5.364965076239173, "alpha": 131.2395366862262, "b": 5.364965076239173, "beta": 131.2395366862262, "c": 5.364965076239173, "gamma": 71.43278081894385, "matrix": [[-2.214605, 2.214605, 4.355904], [2.214605, -2.214605, 4.355904], [2.214605, 2.214605, -4.355904]], "pbc": [true, true, true], "volume": 85.45369441366209}, "properties": {}, "sites": [{"abc": [0.0, 0.5, 0.5], "label": "Nb", "properties": {"magmom": 0.0}, "species": [{"element": "Nb", "occu": 1.0}], "xyz": [2.214605, 0.0, 0.0]}, {"abc": [0.746122, 0.746122, 0.0], "label": "Nb", "properties": {"magmom": -0.0}, "species": [{"element": "Nb", "occu": 1.0}], "xyz": [0.0, 0.0, 6.5000716085759995]}, {"abc": [0.253878, 0.253878, 0.0], "label": "Nb", "properties": {"magmom": -0.0}, "species": [{"element": "Nb", "occu": 1.0}], "xyz": [0.0, 0.0, 2.211736391424]}, {"abc": [0.5, 0.0, 0.5], "label": "Nb", "properties": {"magmom": 0.001}, "species": [{"element": "Nb", "occu": 1.0}], "xyz": [0.0, 2.214605, 0.0]}, {"abc": [0.25, 0.75, 0.5], "label": "N", "properties": {"magmom": -0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [2.2146049999999997, 2.220446049250313e-16, 2.177952]}, {"abc": [0.75, 0.25, 0.5], "label": "N", "properties": {"magmom": -0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [2.220446049250313e-16, 2.2146049999999997, 2.177952]}, {"abc": [0.0, 0.0, 0.0], "label": "N", "properties": {"magmom": -0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [0.0, 0.0, 0.0]}], "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_Nb4N3\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   3.77354900\n_cell_length_b   3.77354900\n_cell_length_c   8.51376900\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   Nb4N3\n_chemical_formula_sum   'Nb4 N3'\n_cell_volume   121.23327852\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  Nb  Nb0  1  0.50000000  0.00000000  0.18221700  1.0\n  Nb  Nb1  1  0.50000000  0.00000000  0.81778300  1.0\n  Nb  Nb2  1  0.00000000  0.50000000  0.18221700  1.0\n  Nb  Nb3  1  0.00000000  0.50000000  0.81778300  1.0\n  N  N4  1  0.50000000  0.50000000  0.69616800  1.0\n  N  N5  1  0.50000000  0.50000000  0.00000000  1.0\n  N  N6  1  0.50000000  0.50000000  0.30383200  1.0\n", "composition": {"N": 3.0, "Nb": 4.0}, "description": "", "elements": ["N", "Nb"], "formula": "Nb4N3", "identifiers": {"materials_project_id": "mp-1220519"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 5.665727439765321, "energy_above_hull": 1.2022885457142856, "formation_energy_per_atom": 0.06859192244047563, "is_stable": false, "ordering": "NM", "theoretical": true, "total_magnetization": 0.0258329, "volume": 121.23327851543931}, "record_id": "mp-1220519", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 3.773549, "alpha": 90.0, "b": 3.773549, "beta": 90.0, "c": 8.513769, "gamma": 90.0, "matrix": [[3.773549, 0.0, 0.0], [0.0, 3.773549, 0.0], [0.0, 0.0, 8.513769]], "pbc": [true, true, true], "volume": 121.23327851543931}, "properties": {}, "sites": [{"abc": [0.5, 0.0, 0.182217], "label": "Nb", "properties": {"magmom": 0.004}, "species": [{"element": "Nb", "occu": 1.0}], "xyz": [1.8867745, 0.0, 1.5513534458729998]}, {"abc": [0.5, 0.0, 0.817783], "label": "Nb", "properties": {"magmom": 0.004}, "species": [{"element": "Nb", "occu": 1.0}], "xyz": [1.8867745, 0.0, 6.962415554127]}, {"abc": [0.0, 0.5, 0.182217], "label": "Nb", "properties": {"magmom": 0.004}, "species": [{"element": "Nb", "occu": 1.0}], "xyz": [0.0, 1.8867745, 1.5513534458729998]}, {"abc": [0.0, 0.5, 0.817783], "label": "Nb", "properties": {"magmom": 0.004}, "species": [{"element": "Nb", "occu": 1.0}], "xyz": [0.0, 1.8867745, 6.962415554127]}, {"abc": [0.5, 0.5, 0.696168], "label": "N", "properties": {"magmom": 0.001}, "species": [{"element": "N", "occu": 1.0}], "xyz": [1.8867745, 1.8867745, 5.927013537192]}, {"abc": [0.5, 0.5, 0.0], "label": "N", "properties": {"magmom": 0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [1.8867745, 1.8867745, 0.0]}, {"abc": [0.5, 0.5, 0.303832], "label": "N", "properties": {"magmom": 0.001}, "species": [{"element": "N", "occu": 1.0}], "xyz": [1.8867745, 1.8867745, 2.586755462808]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Tetragonal", "hall": "-P 4 2", "number": 123, "point_group": "4/mmm", "symbol": "P4/mmm", "symprec": 0.1, "version": "2.7.0"}}}
{"cif": "# generated using pymatgen\ndata_Nb4N5\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   4.31147514\n_cell_length_b   5.35665139\n_cell_length_c   5.35665241\n_cell_angle_alpha   80.67937556\n_cell_angle_beta   66.26912165\n_cell_angle_gamma   66.26911994\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   Nb4N5\n_chemical_formula_sum   'Nb4 N5'\n_cell_volume   103.67595399\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  Nb  Nb0  1  0.60510377  0.17801938  0.61177207  1.0\n  Nb  Nb1  1  0.21687684  0.38822793  0.17801938  1.0\n  Nb  Nb2  1  0.78312316  0.61177207  0.82198062  1.0\n  Nb  Nb3  1  0.39489623  0.82198062  0.38822793  1.0\n  N  N4  1  0.50000000  0.00000000  -0.00000000  1.0\n  N  N5  1  0.90740444  0.78452876  0.40066235  1.0\n  N  N6  1  0.30806679  0.59933765  0.78452876  1.0\n  N  N7  1  0.69193321  0.40066235  0.21547124  1.0\n  N  N8  1  0.09259556  0.21547124  0.59933765  1.0\n", "composition": {"N": 5.0, "Nb": 4.0}, "description": "", "elements": ["N", "Nb"], "formula": "Nb4N5", "identifiers": {"materials_project_id": "mp-7927"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 7.073887720588168, "energy_above_hull": 0.031857427361110524, "formation_energy_per_atom": -1.1202047270833317, "is_stable": false, "ordering": "Unknown", "theoretical": false, "total_magnetization": 0.0, "volume": 103.67595399011233}, "record_id": "mp-7927", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 4.311475139111707, "alpha": 80.67937555575134, "b": 5.356651385228452, "beta": 66.26912164666902, "c": 5.3566524148344286, "gamma": 66.26911994076072, "matrix": [[3.94317388, -0.0, 1.74361625], [1.97062396, 4.90372358, 0.87398531], [-0.01154261, -0.00237996, 5.35663945]], "pbc": [true, true, true], "volume": 103.67595399011235}, "properties": {}, "sites": [{"abc": [0.60510377, 0.17801938, 0.61177207], "label": "Nb", "properties": {}, "species": [{"element": "Nb", "occu": 1.0}], "xyz": [2.7297771897129697, 0.8715018383472632, 4.487697493893732]}, {"abc": [0.21687684, 0.38822793, 0.17801938], "label": "Nb", "properties": {}, "species": [{"element": "Nb", "occu": 1.0}], "xyz": [1.61817954318836, 1.9033387757519649, 1.6710411239968994]}, {"abc": [0.78312316, 0.61177207, 0.82198062], "label": "Nb", "properties": {}, "species": [{"element": "Nb", "occu": 1.0}], "xyz": [4.284075686811639, 2.9980048442480354, 6.303199886003101]}, {"abc": [0.39489623, 0.82198062, 0.38822793], "label": "Nb", "properties": {}, "species": [{"element": "Nb", "occu": 1.0}], "xyz": [3.17247804028703, 4.029841781652737, 3.4865435161062686]}, {"abc": [0.5, 0.0, -0.0], "label": "N", "properties": {}, "species": [{"element": "N", "occu": 1.0}], "xyz": [1.97158694, 0.0, 0.871808125]}, {"abc": [0.90740444, 0.78452876, 0.40066235], "label": "N", "properties": {}, "species": [{"element": "N", "occu": 1.0}], "xyz": [5.119439968921383, 3.846158619233655, 4.4140354885583735]}, {"abc": [0.30806679, 0.59933765, 0.78452876], "label": "N", "properties": {}, "species": [{"element": "N", "occu": 1.0}], "xyz": [2.3867745433330754, 2.937119019619138, 5.263400268434841]}, {"abc": [0.69193321, 0.40066235, 0.21547124], "label": "N", "properties": {}, "species": [{"element": "N", "occu": 1.0}], "xyz": [3.515480686666924, 1.9642246003808628, 2.710840741565159]}, {"abc": [0.09259556, 0.21547124, 0.59933765], "label": "N", "properties": {}, "species": [{"element": "N", "occu": 1.0}], "xyz": [0.7828152610786167, 1.0551850007663452, 3.560205521441627]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Tetragonal", "hall": "-I 4", "number": 87, "point_group": "4/m", "symbol": "I4/m", "symprec": 0.1, "version": "2.7.0"}}}
{"cif": "# generated using pymatgen\ndata_Nb5N6\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   5.25040736\n_cell_length_b   5.25040612\n_cell_length_c   10.48676556\n_cell_angle_alpha   90.00000000\n_cell_angle_beta   90.00000000\n_cell_angle_gamma   119.99999495\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   Nb5N6\n_chemical_formula_sum   'Nb10 N12'\n_cell_volume   250.35606148\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  Nb  Nb0  1  0.33333300  0.66666700  0.50000000  1.0\n  Nb  Nb1  1  0.66666700  0.33333300  -0.00000000  1.0\n  Nb  Nb2  1  0.66666700  0.33333300  0.50000000  1.0\n  Nb  Nb3  1  0.33333300  0.66666700  -0.00000000  1.0\n  Nb  Nb4  1  0.67583928  0.00000000  0.75000000  1.0\n  Nb  Nb5  1  0.67583928  0.67583928  0.25000000  1.0\n  Nb  Nb6  1  0.00000000  0.32416072  0.25000000  1.0\n  Nb  Nb7  1  -0.00000000  0.67583928  0.75000000  1.0\n  Nb  Nb8  1  0.32416072  0.32416072  0.75000000  1.0\n  Nb  Nb9  1  0.32416072  -0.00000000  0.25000000  1.0\n  N  N10  1  0.34086608  0.34086608  0.37790654  1.0\n  N  N11  1  0.65913392  -0.00000000  0.37790654  1.0\n  N  N12  1  0.00000000  0.65913392  0.37790654  1.0\n  N  N13  1  -0.00000000  0.34086608  0.87790554  1.0\n  N  N14  1  0.65913392  -0.00000000  0.12209346  1.0\n  N  N15  1  0.65913392  0.65913392  0.87790554  1.0\n  N  N16  1  0.34086608  0.00000000  0.87790554  1.0\n  N  N17  1  0.65913392  0.65913392  0.62209446  1.0\n  N  N18  1  -0.00000000  0.34086608  0.62209446  1.0\n  N  N19  1  0.00000000  0.65913392  0.12209346  1.0\n  N  N20  1  0.34086608  0.00000000  0.62209446  1.0\n  N  N21  1  0.34086608  0.34086608  0.12209346  1.0\n", "composition": {"N": 12.0, "Nb": 10.0}, "description": "", "elements": ["N", "Nb"], "formula": "Nb5N6", "identifiers": {"materials_project_id": "mp-7234"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 7.2770389402669835, "energy_above_hull": 0.0, "formation_energy_per_atom": -1.1782453852272723, "is_stable": true, "ordering": "Unknown", "theoretical": false, "total_magnetization": 4.6e-06, "volume": 250.35606148235573}, "record_id": "mp-7234", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 5.25040736, "alpha": 90.0, "b": 5.250406124094681, "beta": 90.0, "c": 10.48676556, "gamma": 119.99999495075247, "matrix": [[5.25040736, 1e-08, -0.0], [-2.62520267, 4.54698531, 0.0], [-0.0, 0.0, 10.48676556]], "pbc": [true, true, true], "volume": 250.35606148235573}, "properties": {}, "sites": [{"abc": [0.333333, 0.666667, 0.5], "label": "Nb", "properties": {}, "species": [{"element": "Nb", "occu": 1.0}], "xyz": [-1.9518700105081166e-06, 3.0313250589951, 5.24338278]}, {"abc": [0.666667, 0.333333, -0.0], "label": "Nb", "properties": {}, "species": [{"element": "Nb", "occu": 1.0}], "xyz": [2.62520664187001, 1.5156602610049001, 0.0]}, {"abc": [0.666667, 0.333333, 0.5], "label": "Nb", "properties": {}, "species": [{"element": "Nb", "occu": 1.0}], "xyz": [2.62520664187001, 1.5156602610049001, 5.24338278]}, {"abc": [0.333333, 0.666667, -0.0], "label": "Nb", "properties": {}, "species": [{"element": "Nb", "occu": 1.0}], "xyz": [-1.9518700105081166e-06, 3.0313250589951, 0.0]}, {"abc": [0.67583928, 0.0, 0.75], "label": "Nb", "properties": {}, "species": [{"element": "Nb", "occu": 1.0}], "xyz": [3.548431529889101, 6.7583928e-09, 7.86507417]}, {"abc": [0.67583928, 0.67583928, 0.25], "label": "Nb", "properties": {}, "species": [{"element": "Nb", "occu": 1.0}], "xyz": [1.774216447542223, 3.07303128483937, 2.62169139]}, {"abc": [0.0, 0.32416072, 0.25], "label": "Nb", "properties": {}, "species": [{"element": "Nb", "occu": 1.0}], "xyz": [-0.8509875876531225, 1.4739540319190234, 2.62169139]}, {"abc": [-0.0, 0.67583928, 0.75], "label": "Nb", "properties": {}, "species": [{"element": "Nb", "occu": 1.0}], "xyz": [-1.7742150823468779, 3.073031278080977, 7.86507417]}, {"abc": [0.32416072, 0.32416072, 0.75], "label": "Nb", "properties": {}, "species": [{"element": "Nb", "occu": 1.0}], "xyz": [0.8509882424577766, 1.4739540351606306, 7.86507417]}, {"abc": [0.32416072, -0.0, 0.25], "label": "Nb", "properties": {}, "species": [{"element": "Nb", "occu": 1.0}], "xyz": [1.7019758301108991, 3.2416072000000003e-09, 2.62169139]}, {"abc": [0.34086608, 0.34086608, 0.37790654], "label": "N", "properties": {}, "species": [{"element": "N", "occu": 1.0}], "xyz": [0.8948432318779151, 1.5499130618459458, 3.9630172885707626]}, {"abc": [0.65913392, -0.0, 0.37790654], "label": "N", "properties": {}, "species": [{"element": "N", "occu": 1.0}], "xyz": [3.460721584793651, 6.591339200000001e-09, 3.9630172885707626]}, {"abc": [0.0, 0.65913392, 0.37790654], "label": "N", "properties": {}, "species": [{"element": "N", "occu": 1.0}], "xyz": [-1.7303601266715667, 2.9970722515627153, 3.9630172885707626]}, {"abc": [-0.0, 0.34086608, 0.87790554], "label": "N", "properties": {}, "species": [{"element": "N", "occu": 1.0}], "xyz": [-0.8948425433284337, 1.5499130584372849, 9.206389581805203]}, {"abc": [0.65913392, -0.0, 0.12209346], "label": "N", "properties": {}, "species": [{"element": "N", "occu": 1.0}], "xyz": [3.460721584793651, 6.591339200000001e-09, 1.2803654914292377]}, {"abc": [0.65913392, 0.65913392, 0.87790554], "label": "N", "properties": {}, "species": [{"element": "N", "occu": 1.0}], "xyz": [1.7303614581220845, 2.9970722581540543, 9.206389581805203]}, {"abc": [0.34086608, 0.0, 0.87790554], "label": "N", "properties": {}, "species": [{"element": "N", "occu": 1.0}], "xyz": [1.7896857752063489, 3.4086608000000004e-09, 9.206389581805203]}, {"abc": [0.65913392, 0.65913392, 0.62209446], "label": "N", "properties": {}, "species": [{"element": "N", "occu": 1.0}], "xyz": [1.7303614581220845, 2.9970722581540543, 6.523758758194798]}, {"abc": [-0.0, 0.34086608, 0.62209446], "label": "N", "properties": {}, "species": [{"element": "N", "occu": 1.0}], "xyz": [-0.8948425433284337, 1.5499130584372849, 6.523758758194798]}, {"abc": [0.0, 0.65913392, 0.12209346], "label": "N", "properties": {}, "species": [{"element": "N", "occu": 1.0}], "xyz": [-1.7303601266715667, 2.9970722515627153, 1.2803654914292377]}, {"abc": [0.34086608, 0.0, 0.62209446], "label": "N", "properties": {}, "species": [{"element": "N", "occu": 1.0}], "xyz": [1.7896857752063489, 3.4086608000000004e-09, 6.523758758194798]}, {"abc": [0.34086608, 0.34086608, 0.12209346], "label": "N", "properties": {}, "species": [{"element": "N", "occu": 1.0}], "xyz": [0.8948432318779151, 1.5499130618459458, 1.2803654914292377]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Hexagonal", "hall": "-P 6c 2", "number": 193, "point_group": "6/mmm", "symbol": "P6_3/mcm", "symprec": 0.1, "version": "2.7.0"}}}
{"cif": "# generated using pymatgen\ndata_Nb8N5\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   4.38348500\n_cell_length_b   4.38348500\n_cell_length_c   8.79862900\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   Nb8N5\n_chemical_formula_sum   'Nb8 N5'\n_cell_volume   169.06513487\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  Nb  Nb0  1  0.50000000  0.50000000  0.25230800  1.0\n  Nb  Nb1  1  0.00000000  0.00000000  0.74844200  1.0\n  Nb  Nb2  1  0.00000000  0.00000000  0.25155800  1.0\n  Nb  Nb3  1  0.50000000  0.50000000  0.74769200  1.0\n  Nb  Nb4  1  0.00000000  0.50000000  0.50000000  1.0\n  Nb  Nb5  1  0.50000000  0.00000000  0.00000000  1.0\n  Nb  Nb6  1  0.00000000  0.50000000  0.00000000  1.0\n  Nb  Nb7  1  0.50000000  0.00000000  0.50000000  1.0\n  N  N8  1  0.00000000  0.50000000  0.24943000  1.0\n  N  N9  1  0.50000000  0.00000000  0.75057000  1.0\n  N  N10  1  0.50000000  0.00000000  0.24943000  1.0\n  N  N11  1  0.00000000  0.50000000  0.75057000  1.0\n  N  N12  1  0.00000000  0.00000000  0.00000000  1.0\n", "composition": {"N": 5.0, "Nb": 8.0}, "description": "", "elements": ["N", "Nb"], "formula": "Nb8N5", "identifiers": {"materials_project_id": "mp-1220479"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 7.987990864132767, "energy_above_hull": 0.11912370230768943, "formation_energy_per_atom": -0.9449762310576943, "is_stable": false, "ordering": "NM", "theoretical": true, "total_magnetization": 0.0057551, "volume": 169.06513487421833}, "record_id": "mp-1220479", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 4.383485, "alpha": 90.0, "b": 4.383485, "beta": 90.0, "c": 8.798629, "gamma": 90.0, "matrix": [[4.383485, 0.0, 0.0], [0.0, 4.383485, 0.0], [0.0, 0.0, 8.798629]], "pbc": [true, true, true], "volume": 169.06513487421833}, "properties": {}, "sites": [{"abc": [0.5, 0.5, 0.252308], "label": "Nb", "properties": {"magmom": 0.0}, "species": [{"element": "Nb", "occu": 1.0}], "xyz": [2.1917425, 2.1917425, 2.219964485732]}, {"abc": [0.0, 0.0, 0.748442], "label": "Nb", "properties": {"magmom": 0.0}, "species": [{"element": "Nb", "occu": 1.0}], "xyz": [0.0, 0.0, 6.585263486018]}, {"abc": [0.0, 0.0, 0.251558], "label": "Nb", "properties": {"magmom": 0.0}, "species": [{"element": "Nb", "occu": 1.0}], "xyz": [0.0, 0.0, 2.213365513982]}, {"abc": [0.5, 0.5, 0.747692], "label": "Nb", "properties": {"magmom": 0.0}, "species": [{"element": "Nb", "occu": 1.0}], "xyz": [2.1917425, 2.1917425, 6.5786645142680005]}, {"abc": [0.0, 0.5, 0.5], "label": "Nb", "properties": {"magmom": 0.001}, "species": [{"element": "Nb", "occu": 1.0}], "xyz": [0.0, 2.1917425, 4.3993145]}, {"abc": [0.5, 0.0, 0.0], "label": "Nb", "properties": {"magmom": 0.0}, "species": [{"element": "Nb", "occu": 1.0}], "xyz": [2.1917425, 0.0, 0.0]}, {"abc": [0.0, 0.5, 0.0], "label": "Nb", "properties": {"magmom": 0.0}, "species": [{"element": "Nb", "occu": 1.0}], "xyz": [0.0, 2.1917425, 0.0]}, {"abc": [0.5, 0.0, 0.5], "label": "Nb", "properties": {"magmom": 0.001}, "species": [{"element": "Nb", "occu": 1.0}], "xyz": [2.1917425, 0.0, 4.3993145]}, {"abc": [0.0, 0.5, 0.24943], "label": "N", "properties": {"magmom": -0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [0.0, 2.1917425, 2.19464203147]}, {"abc": [0.5, 0.0, 0.75057], "label": "N", "properties": {"magmom": -0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [2.1917425, 0.0, 6.603986968529999]}, {"abc": [0.5, 0.0, 0.24943], "label": "N", "properties": {"magmom": -0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [2.1917425, 0.0, 2.19464203147]}, {"abc": [0.0, 0.5, 0.75057], "label": "N", "properties": {"magmom": -0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [0.0, 2.1917425, 6.603986968529999]}, {"abc": [0.0, 0.0, 0.0], "label": "N", "properties": {"magmom": 0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [0.0, 0.0, 0.0]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Tetragonal", "hall": "-P 4 2", "number": 123, "point_group": "4/mmm", "symbol": "P4/mmm", "symprec": 0.1, "version": "2.7.0"}}}
{"cif": "# generated using pymatgen\ndata_Nb8N5\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   5.37127528\n_cell_length_b   5.37127528\n_cell_length_c   6.23807600\n_cell_angle_alpha   90.00000000\n_cell_angle_beta   90.00000000\n_cell_angle_gamma   110.27414434\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   Nb8N5\n_chemical_formula_sum   'Nb8 N5'\n_cell_volume   168.82211649\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  Nb  Nb0  1  0.24514000  0.24514000  0.75073200  1.0\n  Nb  Nb1  1  0.75486000  0.75486000  0.24926800  1.0\n  Nb  Nb2  1  0.75486000  0.75486000  0.75073200  1.0\n  Nb  Nb3  1  0.24514000  0.24514000  0.24926800  1.0\n  Nb  Nb4  1  0.74708400  0.25291600  0.50000000  1.0\n  Nb  Nb5  1  0.24833900  0.75166100  0.00000000  1.0\n  Nb  Nb6  1  0.75166100  0.24833900  0.00000000  1.0\n  Nb  Nb7  1  0.25291600  0.74708400  0.50000000  1.0\n  N  N8  1  0.50000000  0.50000000  0.00000000  1.0\n  N  N9  1  0.50000000  0.00000000  0.74842700  1.0\n  N  N10  1  0.00000000  0.50000000  0.25157300  1.0\n  N  N11  1  0.00000000  0.50000000  0.74842700  1.0\n  N  N12  1  0.50000000  0.00000000  0.25157300  1.0\n", "composition": {"N": 5.0, "Nb": 8.0}, "description": "", "elements": ["N", "Nb"], "formula": "Nb8N5", "identifiers": {"materials_project_id": "mp-1220496"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 7.999489527140489, "energy_above_hull": 0.10354858461538186, "formation_energy_per_atom": -0.960551348750003, "is_stable": false, "ordering": "NM", "theoretical": true, "total_magnetization": 0.0011961, "volume": 168.822116490898}, "record_id": "mp-1220496", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 5.371275278665673, "alpha": 90.0, "b": 5.371275278665673, "beta": 90.0, "c": 6.238076, "gamma": 110.27414434277526, "matrix": [[3.070302, -4.407249, 0.0], [3.070302, 4.407249, 0.0], [0.0, 0.0, 6.238076]], "pbc": [true, true, true], "volume": 168.822116490898}, "properties": {}, "sites": [{"abc": [0.24514, 0.24514, 0.750732], "label": "Nb", "properties": {"magmom": -0.0}, "species": [{"element": "Nb", "occu": 1.0}], "xyz": [1.5053076645599999, 0.0, 4.683123271632]}, {"abc": [0.75486, 0.75486, 0.249268], "label": "Nb", "properties": {"magmom": -0.0}, "species": [{"element": "Nb", "occu": 1.0}], "xyz": [4.63529633544, 0.0, 1.554952728368]}, {"abc": [0.75486, 0.75486, 0.750732], "label": "Nb", "properties": {"magmom": -0.0}, "species": [{"element": "Nb", "occu": 1.0}], "xyz": [4.63529633544, 0.0, 4.683123271632]}, {"abc": [0.24514, 0.24514, 0.249268], "label": "Nb", "properties": {"magmom": -0.0}, "species": [{"element": "Nb", "occu": 1.0}], "xyz": [1.5053076645599999, 0.0, 1.554952728368]}, {"abc": [0.747084, 0.252916, 0.5], "label": "Nb", "properties": {"magmom": 0.0}, "species": [{"element": "Nb", "occu": 1.0}], "xyz": [3.0703019999999994, -2.177921423832, 3.119038]}, {"abc": [0.248339, 0.751661, 0.0], "label": "Nb", "properties": {"magmom": 0.0}, "species": [{"element": "Nb", "occu": 1.0}], "xyz": [3.070302, 2.218265381178, 0.0]}, {"abc": [0.751661, 0.248339, 0.0], "label": "Nb", "properties": {"magmom": 0.0}, "species": [{"element": "Nb", "occu": 1.0}], "xyz": [3.070302, -2.218265381178, 0.0]}, {"abc": [0.252916, 0.747084, 0.5], "label": "Nb", "properties": {"magmom": 0.0}, "species": [{"element": "Nb", "occu": 1.0}], "xyz": [3.0703019999999994, 2.177921423832, 3.119038]}, {"abc": [0.5, 0.5, 0.0], "label": "N", "properties": {"magmom": 0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [3.070302, 0.0, 0.0]}, {"abc": [0.5, 0.0, 0.748427], "label": "N", "properties": {"magmom": -0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [1.535151, -2.2036245, 4.668744506452]}, {"abc": [0.0, 0.5, 0.251573], "label": "N", "properties": {"magmom": -0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [1.535151, 2.2036245, 1.569331493548]}, {"abc": [0.0, 0.5, 0.748427], "label": "N", "properties": {"magmom": -0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [1.535151, 2.2036245, 4.668744506452]}, {"abc": [0.5, 0.0, 0.251573], "label": "N", "properties": {"magmom": -0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [1.535151, -2.2036245, 1.569331493548]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Orthorhombic", "hall": "-C 2 2", "number": 65, "point_group": "mmm", "symbol": "Cmmm", "symprec": 0.1, "version": "2.7.0"}}}
{"cif": "# generated using pymatgen\ndata_NbN\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   3.14837032\n_cell_length_b   3.14837032\n_cell_length_c   3.14837032\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   NbN\n_chemical_formula_sum   'Nb1 N1'\n_cell_volume   22.06695601\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  Nb  Nb0  1  0.50000000  0.50000000  0.50000000  1.0\n  N  N1  1  0.00000000  0.00000000  0.00000000  1.0\n", "composition": {"N": 1.0, "Nb": 1.0}, "description": "", "elements": ["N", "Nb"], "formula": "NbN", "identifiers": {"materials_project_id": "mp-1580"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 8.045212318260342, "energy_above_hull": 0.2043587649999985, "formation_energy_per_atom": -1.0424324793750017, "is_stable": false, "ordering": "NM", "theoretical": false, "total_magnetization": 0.0001019, "volume": 22.066956010050756}, "record_id": "mp-1580", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 3.1483703158161047, "alpha": 59.99999999999999, "b": 3.1483703158161047, "beta": 59.99999999999999, "c": 3.1483703158161047, "gamma": 59.99999999999999, "matrix": [[-2.226234, -2.226234, 0.0], [-2.226234, 0.0, -2.226234], [0.0, -2.226234, -2.226234]], "pbc": [true, true, true], "volume": 22.066956010050756}, "properties": {}, "sites": [{"abc": [0.5, 0.5, 0.5], "label": "Nb", "properties": {"magmom": -0.0}, "species": [{"element": "Nb", "occu": 1.0}], "xyz": [-2.226234, -2.226234, -2.226234]}, {"abc": [0.0, 0.0, 0.0], "label": "N", "properties": {"magmom": -0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [0.0, 0.0, 0.0]}], "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_NbN\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   2.97204749\n_cell_length_b   2.97204793\n_cell_length_c   2.89967487\n_cell_angle_alpha   90.00000000\n_cell_angle_beta   90.00000000\n_cell_angle_gamma   120.00001433\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   NbN\n_chemical_formula_sum   'Nb1 N1'\n_cell_volume   22.18152638\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  Nb  Nb0  1  0.33333305  0.66666694  0.50000000  1.0\n  N  N1  1  -0.00000005  0.00000006  -0.00000000  1.0\n", "composition": {"N": 1.0, "Nb": 1.0}, "description": "", "elements": ["N", "Nb"], "formula": "NbN", "identifiers": {"materials_project_id": "mp-2634"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 8.00365778742358, "energy_above_hull": 0.0, "formation_energy_per_atom": -1.2467912443750002, "is_stable": true, "ordering": "Unknown", "theoretical": false, "total_magnetization": 0.0, "volume": 22.1815263762943}, "record_id": "mp-2634", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 2.9720474900000013, "alpha": 90.0, "b": 2.9720479336032017, "beta": 90.0, "c": 2.89967487, "gamma": 120.00001433394345, "matrix": [[2.97204749, 8e-08, 0.0], [-1.48602468, 2.5738686, 0.0], [0.0, 0.0, 2.89967487]], "pbc": [true, true, true], "volume": 22.1815263762943}, "properties": {}, "sites": [{"abc": [0.33333305, 0.66666694, 0.5], "label": "Nb", "properties": {}, "species": [{"element": "Nb", "occu": 1.0}], "xyz": [-1.8715935348190271e-06, 1.715913130190728, 1.449837435]}, {"abc": [-5e-08, 6e-08, -0.0], "label": "N", "properties": {}, "species": [{"element": "N", "occu": 1.0}], "xyz": [-2.377638553e-07, 1.54432112e-07, 0.0]}], "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_NbN\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   2.99142413\n_cell_length_b   2.99142473\n_cell_length_c   5.62946641\n_cell_angle_alpha   90.00000000\n_cell_angle_beta   90.00000000\n_cell_angle_gamma   120.00000455\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   NbN\n_chemical_formula_sum   'Nb2 N2'\n_cell_volume   43.62685595\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  Nb  Nb0  1  0.66666700  0.33333300  0.75000000  1.0\n  Nb  Nb1  1  0.33333300  0.66666700  0.25000000  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": {"N": 2.0, "Nb": 2.0}, "description": "", "elements": ["N", "Nb"], "formula": "NbN", "identifiers": {"materials_project_id": "mp-2701"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 8.138718339523225, "energy_above_hull": 0.04256885499999896, "formation_energy_per_atom": -1.2042223893750013, "is_stable": false, "ordering": "Unknown", "theoretical": true, "total_magnetization": 0.0, "volume": 43.62685595259696}, "record_id": "mp-2701", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 2.99142413, "alpha": 90.0, "b": 2.9914247288462903, "beta": 90.0, "c": 5.62946641, "gamma": 120.00000454661469, "matrix": [[2.99142413, -0.0, -0.0], [-1.49571257, 2.59064969, 0.0], [-0.0, -0.0, 5.62946641]], "pbc": [true, true, true], "volume": 43.62685595259696}, "properties": {}, "sites": [{"abc": [0.666667, 0.333333, 0.75], "label": "Nb", "properties": {}, "species": [{"element": "Nb", "occu": 1.0}], "xyz": [1.4957133923788999, 0.8635490331167699, 4.2220998075]}, {"abc": [0.333333, 0.666667, 0.25], "label": "Nb", "properties": {}, "species": [{"element": "Nb", "occu": 1.0}], "xyz": [-1.8323789000573854e-06, 1.72710065688323, 1.4073666025]}, {"abc": [-0.0, 0.0, 0.5], "label": "N", "properties": {}, "species": [{"element": "N", "occu": 1.0}], "xyz": [0.0, 0.0, 2.814733205]}, {"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_NbN\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   2.99074822\n_cell_length_b   2.99074822\n_cell_length_c   11.46140500\n_cell_angle_alpha   90.00000000\n_cell_angle_beta   90.00000000\n_cell_angle_gamma   120.00000490\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   NbN\n_chemical_formula_sum   'Nb4 N4'\n_cell_volume   88.78266467\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  Nb  Nb0  1  0.33333300  0.66666700  0.37715100  1.0\n  Nb  Nb1  1  0.66666700  0.33333300  0.62284900  1.0\n  Nb  Nb2  1  0.66666700  0.33333300  0.87715100  1.0\n  Nb  Nb3  1  0.33333300  0.66666700  0.12284900  1.0\n  N  N4  1  0.00000000  0.00000000  0.50000000  1.0\n  N  N5  1  0.00000000  0.00000000  0.00000000  1.0\n  N  N6  1  0.33333300  0.66666700  0.75000000  1.0\n  N  N7  1  0.66666700  0.33333300  0.25000000  1.0\n", "composition": {"N": 4.0, "Nb": 4.0}, "description": "", "elements": ["N", "Nb"], "formula": "NbN", "identifiers": {"materials_project_id": "mp-15799"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 7.998559041808444, "energy_above_hull": 0.2058338762500007, "formation_energy_per_atom": -1.0409573681249995, "is_stable": false, "ordering": "NM", "theoretical": false, "total_magnetization": 0.0011407, "volume": 88.78266467277577}, "record_id": "mp-15799", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 2.9907482214275407, "alpha": 90.0, "b": 2.9907482214275407, "beta": 90.0, "c": 11.461405, "gamma": 120.00000489828194, "matrix": [[1.495374, -2.590064, 0.0], [1.495374, 2.590064, 0.0], [0.0, 0.0, 11.461405]], "pbc": [true, true, true], "volume": 88.78266467277577}, "properties": {}, "sites": [{"abc": [0.333333, 0.666667, 0.377151], "label": "Nb", "properties": {"magmom": -0.0}, "species": [{"element": "Nb", "occu": 1.0}], "xyz": [1.495374, 0.8633563933760001, 4.322680357155]}, {"abc": [0.666667, 0.333333, 0.622849], "label": "Nb", "properties": {"magmom": -0.0}, "species": [{"element": "Nb", "occu": 1.0}], "xyz": [1.495374, -0.8633563933760001, 7.138724642844999]}, {"abc": [0.666667, 0.333333, 0.877151], "label": "Nb", "properties": {"magmom": -0.0}, "species": [{"element": "Nb", "occu": 1.0}], "xyz": [1.495374, -0.8633563933760001, 10.053382857154999]}, {"abc": [0.333333, 0.666667, 0.122849], "label": "Nb", "properties": {"magmom": -0.0}, "species": [{"element": "Nb", "occu": 1.0}], "xyz": [1.495374, 0.8633563933760001, 1.408022142845]}, {"abc": [0.0, 0.0, 0.5], "label": "N", "properties": {"magmom": 0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [0.0, 0.0, 5.7307025]}, {"abc": [0.0, 0.0, 0.0], "label": "N", "properties": {"magmom": 0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [0.0, 0.0, 0.0]}, {"abc": [0.333333, 0.666667, 0.75], "label": "N", "properties": {"magmom": 0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [1.495374, 0.8633563933760001, 8.59605375]}, {"abc": [0.666667, 0.333333, 0.25], "label": "N", "properties": {"magmom": 0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [1.495374, -0.8633563933760001, 2.86535125]}], "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_NbN\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   3.20057726\n_cell_length_b   3.20057726\n_cell_length_c   6.06570400\n_cell_angle_alpha   90.00000000\n_cell_angle_beta   90.00000000\n_cell_angle_gamma   119.99998470\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   NbN\n_chemical_formula_sum   'Nb2 N2'\n_cell_volume   53.81068772\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  Nb  Nb0  1  0.33333300  0.66666700  0.48639900  1.0\n  Nb  Nb1  1  0.66666700  0.33333300  0.98639900  1.0\n  N  N2  1  0.33333300  0.66666700  0.15760100  1.0\n  N  N3  1  0.66666700  0.33333300  0.65760100  1.0\n", "composition": {"N": 2.0, "Nb": 2.0}, "description": "", "elements": ["N", "Nb"], "formula": "NbN", "identifiers": {"materials_project_id": "mp-999355"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 6.598441828290185, "energy_above_hull": 0.3831426775000004, "formation_energy_per_atom": -0.8636485668749998, "is_stable": false, "ordering": "NM", "theoretical": true, "total_magnetization": 0.0005024, "volume": 53.81068771642792}, "record_id": "mp-999355", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 3.200577259727064, "alpha": 90.0, "b": 3.200577259727064, "beta": 90.0, "c": 6.065704, "gamma": 119.99998469774006, "matrix": [[1.600289, -2.771781, 0.0], [1.600289, 2.771781, 0.0], [0.0, 0.0, 6.065704]], "pbc": [true, true, true], "volume": 53.81068771642792}, "properties": {}, "sites": [{"abc": [0.333333, 0.666667, 0.486399], "label": "Nb", "properties": {"magmom": 0.002}, "species": [{"element": "Nb", "occu": 1.0}], "xyz": [1.600289, 0.923928847854, 2.950352359896]}, {"abc": [0.666667, 0.333333, 0.986399], "label": "Nb", "properties": {"magmom": -0.002}, "species": [{"element": "Nb", "occu": 1.0}], "xyz": [1.600289, -0.923928847854, 5.983204359896001]}, {"abc": [0.333333, 0.666667, 0.157601], "label": "N", "properties": {"magmom": 0.001}, "species": [{"element": "N", "occu": 1.0}], "xyz": [1.600289, 0.923928847854, 0.955961016104]}, {"abc": [0.666667, 0.333333, 0.657601], "label": "N", "properties": {"magmom": -0.001}, "species": [{"element": "N", "occu": 1.0}], "xyz": [1.600289, -0.923928847854, 3.9888130161040003]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Hexagonal", "hall": "P 6c -2c", "number": 186, "point_group": "6mm", "symbol": "P6_3mc", "symprec": 0.1, "version": "2.7.0"}}}
{"cif": "# generated using pymatgen\ndata_NbN\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   2.95167875\n_cell_length_b   2.95167875\n_cell_length_c   5.89818900\n_cell_angle_alpha   90.00000000\n_cell_angle_beta   90.00000000\n_cell_angle_gamma   120.00001685\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   NbN\n_chemical_formula_sum   'Nb2 N2'\n_cell_volume   44.50280863\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  Nb  Nb0  1  0.00000000  0.00000000  0.50000000  1.0\n  Nb  Nb1  1  0.00000000  0.00000000  0.00000000  1.0\n  N  N2  1  0.33333300  0.66666700  0.75000000  1.0\n  N  N3  1  0.66666700  0.33333300  0.25000000  1.0\n", "composition": {"N": 2.0, "Nb": 2.0}, "description": "", "elements": ["N", "Nb"], "formula": "NbN", "identifiers": {"materials_project_id": "mp-999357"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 7.978523234151887, "energy_above_hull": 0.15606128499999983, "formation_energy_per_atom": -1.0907299593750004, "is_stable": false, "ordering": "NM", "theoretical": false, "total_magnetization": 7.2e-06, "volume": 44.50280862970781}, "record_id": "mp-999357", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 2.9516787518905234, "alpha": 90.0, "b": 2.9516787518905234, "beta": 90.0, "c": 5.898189, "gamma": 120.00001685301106, "matrix": [[-1.475839, -2.556229, 0.0], [-1.475839, 2.556229, 0.0], [0.0, 0.0, -5.898189]], "pbc": [true, true, true], "volume": 44.50280862970781}, "properties": {}, "sites": [{"abc": [0.0, 0.0, 0.5], "label": "Nb", "properties": {"magmom": -0.0}, "species": [{"element": "Nb", "occu": 1.0}], "xyz": [0.0, 0.0, -2.9490945]}, {"abc": [0.0, 0.0, 0.0], "label": "Nb", "properties": {"magmom": -0.0}, "species": [{"element": "Nb", "occu": 1.0}], "xyz": [0.0, 0.0, 0.0]}, {"abc": [0.333333, 0.666667, 0.75], "label": "N", "properties": {"magmom": 0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [-1.475839, 0.8520780374860001, -4.42364175]}, {"abc": [0.666667, 0.333333, 0.25], "label": "N", "properties": {"magmom": 0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [-1.475839, -0.8520780374860001, -1.47454725]}], "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_NbN\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   2.75929000\n_cell_length_b   2.75929000\n_cell_length_c   2.75929000\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   NbN\n_chemical_formula_sum   'Nb1 N1'\n_cell_volume   21.00835469\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  Nb  Nb0  1  0.00000000  0.00000000  0.00000000  1.0\n  N  N1  1  0.50000000  0.50000000  0.50000000  1.0\n", "composition": {"N": 1.0, "Nb": 1.0}, "description": "", "elements": ["N", "Nb"], "formula": "NbN", "identifiers": {"materials_project_id": "mp-1009471"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 8.450606864531943, "energy_above_hull": 0.6403716149999994, "formation_energy_per_atom": -0.6064196293750008, "is_stable": false, "ordering": "NM", "theoretical": true, "total_magnetization": 2.26e-05, "volume": 21.00835468559009}, "record_id": "mp-1009471", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 2.75929, "alpha": 90.0, "b": 2.75929, "beta": 90.0, "c": 2.75929, "gamma": 90.0, "matrix": [[2.75929, 0.0, 0.0], [0.0, 2.75929, 0.0], [0.0, 0.0, 2.75929]], "pbc": [true, true, true], "volume": 21.00835468559009}, "properties": {}, "sites": [{"abc": [0.0, 0.0, 0.0], "label": "Nb", "properties": {"magmom": 0.0}, "species": [{"element": "Nb", "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": [1.379645, 1.379645, 1.379645]}], "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_NbN\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   3.38875834\n_cell_length_b   3.38875834\n_cell_length_c   3.38875834\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   NbN\n_chemical_formula_sum   'Nb1 N1'\n_cell_volume   27.51736214\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  Nb  Nb0  1  0.00000000  0.00000000  0.00000000  1.0\n  N  N1  1  0.25000000  0.25000000  0.25000000  1.0\n", "composition": {"N": 1.0, "Nb": 1.0}, "description": "", "elements": ["N", "Nb"], "formula": "NbN", "identifiers": {"materials_project_id": "mp-1018142"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 6.451684773686454, "energy_above_hull": 0.42023749000000166, "formation_energy_per_atom": -0.8265537543749986, "is_stable": false, "ordering": "NM", "theoretical": true, "total_magnetization": 0.0055452, "volume": 27.5173621381269}, "record_id": "mp-1018142", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 3.3887583371482837, "alpha": 59.99999999999999, "b": 3.3887583371482837, "beta": 59.99999999999999, "c": 3.3887583371482837, "gamma": 59.99999999999999, "matrix": [[0.0, 2.396214, 2.396214], [2.396214, 0.0, 2.396214], [2.396214, 2.396214, 0.0]], "pbc": [true, true, true], "volume": 27.5173621381269}, "properties": {}, "sites": [{"abc": [0.0, 0.0, 0.0], "label": "Nb", "properties": {"magmom": 0.003}, "species": [{"element": "Nb", "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": [1.198107, 1.198107, 1.198107]}], "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"}}}