Buckets:
| {"cif": "# generated using pymatgen\ndata_Ta2N\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.11286151\n_cell_length_b 3.11286151\n_cell_length_c 4.86984100\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 119.99998950\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ta2N\n_chemical_formula_sum 'Ta2 N1'\n_cell_volume 40.86627539\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ta Ta0 1 0.66666700 0.33333300 0.74528900 1.0\n Ta Ta1 1 0.33333300 0.66666700 0.25471100 1.0\n N N2 1 0.00000000 0.00000000 0.00000000 1.0\n", "composition": {"N": 1.0, "Ta": 2.0}, "description": "", "elements": ["N", "Ta"], "formula": "Ta2N", "identifiers": {"materials_project_id": "mp-10196"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 15.274225873484387, "energy_above_hull": 0.113252150000001, "formation_energy_per_atom": -0.9146623522499956, "is_stable": false, "ordering": "NM", "theoretical": false, "total_magnetization": 5.07e-05, "volume": 40.86627539119555}, "record_id": "mp-10196", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 3.1128615059539673, "alpha": 90.0, "b": 3.1128615059539673, "beta": 90.0, "c": 4.869841, "gamma": 119.99998949975021, "matrix": [[1.556431, -2.695817, 0.0], [1.556431, 2.695817, 0.0], [0.0, 0.0, 4.869841]], "pbc": [true, true, true], "volume": 40.86627539119555}, "properties": {}, "sites": [{"abc": [0.666667, 0.333333, 0.745289], "label": "Ta", "properties": {"magmom": 0.0}, "species": [{"element": "Ta", "occu": 1.0}], "xyz": [1.556431, -0.8986074638780001, 3.629438929049]}, {"abc": [0.333333, 0.666667, 0.254711], "label": "Ta", "properties": {"magmom": 0.0}, "species": [{"element": "Ta", "occu": 1.0}], "xyz": [1.556431, 0.8986074638780001, 1.2404020709510002]}, {"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": "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_Ta2N\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.93918257\n_cell_length_b 5.29658075\n_cell_length_c 5.29656335\n_cell_angle_alpha 119.99989834\n_cell_angle_beta 89.99919003\n_cell_angle_gamma 90.00037001\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ta2N\n_chemical_formula_sum 'Ta6 N3'\n_cell_volume 119.99852980\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 Ta Ta0 1 0.24638174 0.33365577 0.33366287 1.0\n Ta Ta1 1 0.24638146 0.66634379 0.00000755 1.0\n Ta Ta2 1 0.24639401 0.00000044 0.66635779 1.0\n Ta Ta3 1 0.75361823 0.66634624 0.66633693 1.0\n Ta Ta4 1 0.75361852 0.33365424 0.99999021 1.0\n Ta Ta5 1 0.75360639 0.99999952 0.33364380 1.0\n N N6 1 0.49999940 0.66665743 0.33332905 1.0\n N N7 1 0.49999940 0.33334260 0.66667243 1.0\n N N8 1 0.00000084 -0.00000003 0.99999835 1.0\n", "composition": {"N": 3.0, "Ta": 6.0}, "description": "", "elements": ["N", "Ta"], "formula": "Ta2N", "identifiers": {"materials_project_id": "mp-1079438"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 15.605209213233662, "energy_above_hull": 0.0, "formation_energy_per_atom": -1.0279145022500036, "is_stable": true, "ordering": "Unknown", "theoretical": false, "total_magnetization": 0.0, "volume": 119.9985297993565}, "record_id": "mp-1079438", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 4.939182570108337, "alpha": 119.99989834066756, "b": 5.296580749525348, "beta": 89.99919003043087, "c": 5.2965633533315994, "gamma": 90.00037001421678, "matrix": [[-1.742e-05, 2.769e-05, -4.93918257], [-2.64829845, -4.58696882, 1.783e-05], [-2.64828174, 4.58695838, -3.982e-05]], "pbc": [true, true, true], "volume": 119.9985297993565}, "properties": {}, "sites": [{"abc": [0.24638174, 0.33365577, 0.33366287], "label": "Ta", "properties": {}, "species": [{"element": "Ta", "occu": 1.0}], "xyz": [-1.7672576364314612, 3.590634863948061e-05, -1.216931733147376]}, {"abc": [0.24638146, 0.66634379, 7.55e-06], "label": "Ta", "properties": {}, "species": [{"element": "Ta", "occu": 1.0}], "xyz": [-1.7647015127162957, -3.0564567342922317, -1.2169111321940174]}, {"abc": [0.24639401, 4.4e-07, 0.66635779], "label": "Ta", "properties": {}, "species": [{"element": "Ta", "occu": 1.0}], "xyz": [-1.7647086249987265, 3.056560253302636, -1.2170115339037582]}, {"abc": [0.75361823, 0.66634624, 0.66633693], "label": "Ta", "properties": {}, "species": [{"element": "Ta", "occu": 1.0}], "xyz": [-3.529344766991553, -2.879354847529214e-05, -3.7222726786333444]}, {"abc": [0.75361852, 0.33365424, 0.99999021], "label": "Ta", "properties": {}, "species": [{"element": "Ta", "occu": 1.0}], "xyz": [-3.5318849479843117, 3.056472745833481, -3.722293328968259]}, {"abc": [0.75360639, 0.99999952, 0.3336438], "label": "Ta", "properties": {}, "species": [{"element": "Ta", "occu": 1.0}], "xyz": [-3.5318930898442695, -3.056535526548984, -3.7221950018332968]}, {"abc": [0.4999994, 0.66665743, 0.33332905], "label": "N", "properties": {}, "species": [{"element": "N", "occu": 1.0}], "xyz": [-2.6482657850660782, -1.5289565208530078, -2.469589708151252]}, {"abc": [0.4999994, 0.3333426, 0.66667243], "label": "N", "properties": {}, "species": [{"element": "N", "occu": 1.0}], "xyz": [-2.648335823818946, 1.5289804219091172, -2.469608924888062]}, {"abc": [8.4e-07, -3e-08, 0.99999835], "label": "N", "properties": {}, "species": [{"element": "N", "occu": 1.0}], "xyz": [-2.648277290900808, 4.586950949150997, -4.3968848190700005e-05]}], "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_Ta2N3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.98648427\n_cell_length_b 8.16377988\n_cell_length_c 8.20272154\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 Ta2N3\n_chemical_formula_sum 'Ta8 N12'\n_cell_volume 199.99055547\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ta Ta0 1 0.25000000 0.68698306 0.02088952 1.0\n Ta Ta1 1 0.75000000 0.31301694 0.97911048 1.0\n Ta Ta2 1 0.75000000 0.18698306 0.47911048 1.0\n Ta Ta3 1 0.25000000 0.81301694 0.52088952 1.0\n Ta Ta4 1 0.25000000 0.00503610 0.19388358 1.0\n Ta Ta5 1 0.75000000 0.99496390 0.80611642 1.0\n Ta Ta6 1 0.75000000 0.50503610 0.30611642 1.0\n Ta Ta7 1 0.25000000 0.49496390 0.69388358 1.0\n N N8 1 0.25000000 0.37466834 0.45382383 1.0\n N N9 1 0.75000000 0.62533166 0.54617617 1.0\n N N10 1 0.75000000 0.87466834 0.04617617 1.0\n N N11 1 0.25000000 0.12533166 0.95382383 1.0\n N N12 1 0.25000000 0.45141380 0.12097782 1.0\n N N13 1 0.75000000 0.54858620 0.87902218 1.0\n N N14 1 0.75000000 0.95141380 0.37902218 1.0\n N N15 1 0.25000000 0.04858620 0.62097782 1.0\n N N16 1 0.25000000 0.69960560 0.28016431 1.0\n N N17 1 0.75000000 0.30039440 0.71983569 1.0\n N N18 1 0.75000000 0.19960560 0.21983569 1.0\n N N19 1 0.25000000 0.80039440 0.78016431 1.0\n", "composition": {"N": 12.0, "Ta": 8.0}, "description": "", "elements": ["N", "Ta"], "formula": "Ta2N3", "identifiers": {"materials_project_id": "mp-1208406"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 13.414994813383945, "energy_above_hull": 0.06056850350000076, "formation_energy_per_atom": -1.2405602671833322, "is_stable": false, "ordering": "Unknown", "theoretical": true, "total_magnetization": 1.9e-06, "volume": 199.9905554692441}, "record_id": "mp-1208406", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 2.98648427, "alpha": 90.0, "b": 8.16377988, "beta": 90.0, "c": 8.20272154, "gamma": 90.0, "matrix": [[2.98648427, -0.0, 0.0], [0.0, 8.16377988, 0.0], [0.0, 0.0, 8.20272154]], "pbc": [true, true, true], "volume": 199.9905554692441}, "properties": {}, "sites": [{"abc": [0.25, 0.68698306, 0.02088952], "label": "Ta", "properties": {}, "species": [{"element": "Ta", "occu": 1.0}], "xyz": [0.7466210675, 5.608378483128832, 0.17135091566426083]}, {"abc": [0.75, 0.31301694, 0.97911048], "label": "Ta", "properties": {}, "species": [{"element": "Ta", "occu": 1.0}], "xyz": [2.2398632025, 2.5554013968711673, 8.03137062433574]}, {"abc": [0.75, 0.18698306, 0.47911048], "label": "Ta", "properties": {}, "species": [{"element": "Ta", "occu": 1.0}], "xyz": [2.2398632025, 1.5264885431288329, 3.9300098543357396]}, {"abc": [0.25, 0.81301694, 0.52088952], "label": "Ta", "properties": {}, "species": [{"element": "Ta", "occu": 1.0}], "xyz": [0.7466210675, 6.637291336871168, 4.2727116856642615]}, {"abc": [0.25, 0.0050361, 0.19388358], "label": "Ta", "properties": {}, "species": [{"element": "Ta", "occu": 1.0}], "xyz": [0.7466210675, 0.041113611853668, 1.5903730179183133]}, {"abc": [0.75, 0.9949639, 0.80611642], "label": "Ta", "properties": {}, "species": [{"element": "Ta", "occu": 1.0}], "xyz": [2.2398632025, 8.122666268146332, 6.612348522081687]}, {"abc": [0.75, 0.5050361, 0.30611642], "label": "Ta", "properties": {}, "species": [{"element": "Ta", "occu": 1.0}], "xyz": [2.2398632025, 4.123003551853667, 2.510987752081687]}, {"abc": [0.25, 0.4949639, 0.69388358], "label": "Ta", "properties": {}, "species": [{"element": "Ta", "occu": 1.0}], "xyz": [0.7466210675, 4.0407763281463325, 5.691733787918314]}, {"abc": [0.25, 0.37466834, 0.45382383], "label": "N", "properties": {}, "species": [{"element": "N", "occu": 1.0}], "xyz": [0.7466210675, 3.058709855764999, 3.7225905057062985]}, {"abc": [0.75, 0.62533166, 0.54617617], "label": "N", "properties": {}, "species": [{"element": "N", "occu": 1.0}], "xyz": [2.2398632025, 5.105070024235, 4.480131034293702]}, {"abc": [0.75, 0.87466834, 0.04617617], "label": "N", "properties": {}, "species": [{"element": "N", "occu": 1.0}], "xyz": [2.2398632025, 7.140599795765, 0.37877026429370186]}, {"abc": [0.25, 0.12533166, 0.95382383], "label": "N", "properties": {}, "species": [{"element": "N", "occu": 1.0}], "xyz": [0.7466210675, 1.023180084235001, 7.823951275706299]}, {"abc": [0.25, 0.4514138, 0.12097782], "label": "N", "properties": {}, "species": [{"element": "N", "occu": 1.0}], "xyz": [0.7466210675, 3.685242897994344, 0.9923473699762428]}, {"abc": [0.75, 0.5485862, 0.87902218], "label": "N", "properties": {}, "species": [{"element": "N", "occu": 1.0}], "xyz": [2.2398632025, 4.478536982005656, 7.210374170023758]}, {"abc": [0.75, 0.9514138, 0.37902218], "label": "N", "properties": {}, "species": [{"element": "N", "occu": 1.0}], "xyz": [2.2398632025, 7.767132837994343, 3.1090134000237573]}, {"abc": [0.25, 0.0485862, 0.62097782], "label": "N", "properties": {}, "species": [{"element": "N", "occu": 1.0}], "xyz": [0.7466210675, 0.39664704200565604, 5.093708139976243]}, {"abc": [0.25, 0.6996056, 0.28016431], "label": "N", "properties": {}, "species": [{"element": "N", "occu": 1.0}], "xyz": [0.7466210675, 5.711426121215328, 2.298109820376238]}, {"abc": [0.75, 0.3003944, 0.71983569], "label": "N", "properties": {}, "species": [{"element": "N", "occu": 1.0}], "xyz": [2.2398632025, 2.452353758784672, 5.904611719623763]}, {"abc": [0.75, 0.1996056, 0.21983569], "label": "N", "properties": {}, "species": [{"element": "N", "occu": 1.0}], "xyz": [2.2398632025, 1.629536181215328, 1.8032509496237628]}, {"abc": [0.25, 0.8003944, 0.78016431], "label": "N", "properties": {}, "species": [{"element": "N", "occu": 1.0}], "xyz": [0.7466210675, 6.534243698784672, 6.399470590376238]}], "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_Ta3N\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.03222399\n_cell_length_b 3.03222399\n_cell_length_c 7.52413700\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 119.99999974\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ta3N\n_chemical_formula_sum 'Ta3 N1'\n_cell_volume 59.91145759\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ta Ta0 1 0.00000000 0.00000000 0.50000000 1.0\n Ta Ta1 1 0.33333300 0.66666700 0.17393000 1.0\n Ta Ta2 1 0.66666700 0.33333300 0.82607000 1.0\n N N3 1 0.00000000 0.00000000 0.00000000 1.0\n", "composition": {"N": 1.0, "Ta": 3.0}, "description": "", "elements": ["N", "Ta"], "formula": "Ta3N", "identifiers": {"materials_project_id": "mp-1217984"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 15.433971769055772, "energy_above_hull": 0.2325283899999988, "formation_energy_per_atom": -0.5384074866875039, "is_stable": false, "ordering": "NM", "theoretical": true, "total_magnetization": 0.0057378, "volume": 59.911457591577246}, "record_id": "mp-1217984", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 3.0322239879060713, "alpha": 90.0, "b": 3.0322239879060713, "beta": 90.0, "c": 7.524137, "gamma": 119.9999997361251, "matrix": [[1.516112, -2.625983, 0.0], [1.516112, 2.625983, 0.0], [0.0, 0.0, 7.524137]], "pbc": [true, true, true], "volume": 59.911457591577246}, "properties": {}, "sites": [{"abc": [0.0, 0.0, 0.5], "label": "Ta", "properties": {"magmom": -0.0}, "species": [{"element": "Ta", "occu": 1.0}], "xyz": [0.0, 0.0, 3.7620685]}, {"abc": [0.333333, 0.666667, 0.17393], "label": "Ta", "properties": {"magmom": -0.001}, "species": [{"element": "Ta", "occu": 1.0}], "xyz": [1.516112, 0.8753294173220002, 1.30867314841]}, {"abc": [0.666667, 0.333333, 0.82607], "label": "Ta", "properties": {"magmom": -0.001}, "species": [{"element": "Ta", "occu": 1.0}], "xyz": [1.516112, -0.8753294173220002, 6.215463851589999]}, {"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": "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_Ta3N5\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.88114493\n_cell_length_b 5.49273983\n_cell_length_c 10.30944779\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 110.68915173\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ta3N5\n_chemical_formula_sum 'Ta6 N10'\n_cell_volume 205.60475918\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ta Ta0 1 0.80298732 0.60597564 0.75000000 1.0\n Ta Ta1 1 0.13326760 0.26653620 0.93993506 1.0\n Ta Ta2 1 0.86673240 0.73346380 0.06006494 1.0\n Ta Ta3 1 0.86673240 0.73346380 0.43993506 1.0\n Ta Ta4 1 0.19701268 0.39402436 0.25000000 1.0\n Ta Ta5 1 0.13326760 0.26653620 0.56006494 1.0\n N N6 1 0.95288427 0.90576954 0.88115503 1.0\n N N7 1 0.30809483 0.61618866 0.07408571 1.0\n N N8 1 0.69190517 0.38381134 0.92591429 1.0\n N N9 1 0.30809483 0.61618866 0.42591429 1.0\n N N10 1 0.76321757 0.52643514 0.25000000 1.0\n N N11 1 0.69190517 0.38381134 0.57408571 1.0\n N N12 1 0.95288427 0.90576954 0.61884497 1.0\n N N13 1 0.04711473 0.09423046 0.38115503 1.0\n N N14 1 0.23678243 0.47356486 0.75000000 1.0\n N N15 1 0.04711473 0.09423046 0.11884497 1.0\n", "composition": {"N": 10.0, "Ta": 6.0}, "description": "", "elements": ["N", "Ta"], "formula": "Ta3N5", "identifiers": {"materials_project_id": "mp-27488"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 1.2148999999999996, "density": 9.899638894103443, "energy_above_hull": 0.0, "formation_energy_per_atom": -1.2867344263437523, "is_stable": true, "ordering": "Unknown", "theoretical": false, "total_magnetization": 0.0, "volume": 205.6047591845259}, "record_id": "mp-27488", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 3.88114493, "alpha": 90.0, "b": 5.492739826630526, "beta": 90.0, "c": 10.30944779, "gamma": 110.68915172981555, "matrix": [[3.88114493, 0.0, 0.0], [-1.94057247, 5.1385182, 0.0], [-0.0, -0.0, 10.30944779]], "pbc": [true, true, true], "volume": 205.6047591845259}, "properties": {}, "sites": [{"abc": [0.80298732, 0.60597564, 0.75], "label": "Ta", "properties": {}, "species": [{"element": "Ta", "occu": 1.0}], "xyz": [1.9405705213976565, 3.113816854896648, 7.7320858425]}, {"abc": [0.1332676, 0.2665362, 0.93993506], "label": "Ta", "properties": {}, "species": [{"element": "Ta", "occu": 1.0}], "xyz": [-1.941905145907974e-06, 1.36960111465884, 9.690211427060518]}, {"abc": [0.8667324, 0.7334638, 0.06006494], "label": "Ta", "properties": {}, "species": [{"element": "Ta", "occu": 1.0}], "xyz": [1.9405744019051459, 3.76891708534116, 0.6192363629394826]}, {"abc": [0.8667324, 0.7334638, 0.43993506], "label": "Ta", "properties": {}, "species": [{"element": "Ta", "occu": 1.0}], "xyz": [1.9405744019051459, 3.76891708534116, 4.535487532060517]}, {"abc": [0.19701268, 0.39402436, 0.25], "label": "Ta", "properties": {}, "species": [{"element": "Ta", "occu": 1.0}], "xyz": [1.9386023430989496e-06, 2.024701345103352, 2.5773619475]}, {"abc": [0.1332676, 0.2665362, 0.56006494], "label": "Ta", "properties": {}, "species": [{"element": "Ta", "occu": 1.0}], "xyz": [-1.941905145907974e-06, 1.36960111465884, 5.773960257939482]}, {"abc": [0.95288427, 0.90576954, 0.88115503], "label": "N", "properties": {}, "species": [{"element": "N", "occu": 1.0}], "xyz": [1.9405705198986873, 4.654313266295628, 9.084221776680883]}, {"abc": [0.30809483, 0.61618866, 0.07408571], "label": "N", "properties": {}, "species": [{"element": "N", "occu": 1.0}], "xyz": [1.937491521664114e-06, 3.166296644043612, 0.7637827592300809]}, {"abc": [0.69190517, 0.38381134, 0.92591429], "label": "N", "properties": {}, "species": [{"element": "N", "occu": 1.0}], "xyz": [1.9405705225084782, 1.972221555956388, 9.54566503076992]}, {"abc": [0.30809483, 0.61618866, 0.42591429], "label": "N", "properties": {}, "species": [{"element": "N", "occu": 1.0}], "xyz": [1.937491521664114e-06, 3.166296644043612, 4.390941135769919]}, {"abc": [0.76321757, 0.52643514, 0.25], "label": "N", "properties": {}, "species": [{"element": "N", "occu": 1.0}], "xyz": [1.9405724623678242, 2.705096548009548, 2.5773619475]}, {"abc": [0.69190517, 0.38381134, 0.57408571], "label": "N", "properties": {}, "species": [{"element": "N", "occu": 1.0}], "xyz": [1.9405705225084782, 1.972221555956388, 5.918506654230081]}, {"abc": [0.95288427, 0.90576954, 0.61884497], "label": "N", "properties": {}, "species": [{"element": "N", "occu": 1.0}], "xyz": [1.9405705198986873, 4.654313266295628, 6.379949908319117]}, {"abc": [0.04711473, 0.09423046, 0.38115503], "label": "N", "properties": {}, "species": [{"element": "N", "occu": 1.0}], "xyz": [-1.9410436173095125e-06, 0.484204933704372, 3.929497881680884]}, {"abc": [0.23678243, 0.47356486, 0.75], "label": "N", "properties": {}, "species": [{"element": "N", "occu": 1.0}], "xyz": [-2.3678242699887164e-09, 2.433421651990452, 7.7320858425]}, {"abc": [0.04711473, 0.09423046, 0.11884497], "label": "N", "properties": {}, "species": [{"element": "N", "occu": 1.0}], "xyz": [-1.9410436173095125e-06, 0.484204933704372, 1.2252260133191162]}], "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_Ta3N5\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.66062200\n_cell_length_b 6.06692100\n_cell_length_c 9.42353300\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 Ta3N5\n_chemical_formula_sum 'Ta12 N20'\n_cell_volume 323.62812010\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ta Ta0 1 0.50289500 0.49853400 0.32097300 1.0\n Ta Ta1 1 0.99710500 0.00146600 0.82097300 1.0\n Ta Ta2 1 0.49710500 0.99853400 0.67902700 1.0\n Ta Ta3 1 0.00289500 0.50146600 0.17902700 1.0\n Ta Ta4 1 0.49710500 0.50146600 0.67902700 1.0\n Ta Ta5 1 0.00289500 0.99853400 0.17902700 1.0\n Ta Ta6 1 0.50289500 0.00146600 0.32097300 1.0\n Ta Ta7 1 0.99710500 0.49853400 0.82097300 1.0\n Ta Ta8 1 0.07497600 0.75000000 0.49986700 1.0\n Ta Ta9 1 0.42502400 0.75000000 0.99986700 1.0\n Ta Ta10 1 0.92502400 0.25000000 0.50013300 1.0\n Ta Ta11 1 0.57497600 0.25000000 0.00013300 1.0\n N N12 1 0.85096600 0.97274700 0.61117100 1.0\n N N13 1 0.64903400 0.52725300 0.11117100 1.0\n N N14 1 0.14903400 0.47274700 0.38882900 1.0\n N N15 1 0.35096600 0.02725300 0.88882900 1.0\n N N16 1 0.14903400 0.02725300 0.38882900 1.0\n N N17 1 0.35096600 0.47274700 0.88882900 1.0\n N N18 1 0.85096600 0.52725300 0.61117100 1.0\n N N19 1 0.64903400 0.97274700 0.11117100 1.0\n N N20 1 0.20936300 0.75000000 0.70799500 1.0\n N N21 1 0.29063700 0.75000000 0.20799500 1.0\n N N22 1 0.79063700 0.25000000 0.29200500 1.0\n N N23 1 0.70936300 0.25000000 0.79200500 1.0\n N N24 1 0.45453600 0.75000000 0.50087400 1.0\n N N25 1 0.04546400 0.75000000 0.00087400 1.0\n N N26 1 0.54546400 0.25000000 0.49912600 1.0\n N N27 1 0.95453600 0.25000000 0.99912600 1.0\n N N28 1 0.80084900 0.75000000 0.31798500 1.0\n N N29 1 0.69915100 0.75000000 0.81798500 1.0\n N N30 1 0.19915100 0.25000000 0.68201500 1.0\n N N31 1 0.30084900 0.25000000 0.18201500 1.0\n", "composition": {"N": 20.0, "Ta": 12.0}, "description": "", "elements": ["N", "Ta"], "formula": "Ta3N5", "identifiers": {"materials_project_id": "mp-1204550"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 12.578714545454128, "energy_above_hull": 0.18950398031249804, "formation_energy_per_atom": -1.0972304460312543, "is_stable": false, "ordering": "NM", "theoretical": false, "total_magnetization": 0.0009792, "volume": 323.6281201041311}, "record_id": "mp-1204550", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 5.660622, "alpha": 90.0, "b": 6.066921, "beta": 90.0, "c": 9.423533, "gamma": 90.0, "matrix": [[5.660622, 0.0, 0.0], [0.0, 6.066921, 0.0], [0.0, 0.0, 9.423533]], "pbc": [true, true, true], "volume": 323.6281201041311}, "properties": {}, "sites": [{"abc": [0.502895, 0.498534, 0.320973], "label": "Ta", "properties": {"magmom": 0.0}, "species": [{"element": "Ta", "occu": 1.0}], "xyz": [2.84669850069, 3.0245663938139997, 3.024699657609]}, {"abc": [0.997105, 0.001466, 0.820973], "label": "Ta", "properties": {"magmom": 0.0}, "species": [{"element": "Ta", "occu": 1.0}], "xyz": [5.64423449931, 0.008894106186, 7.736466157609001]}, {"abc": [0.497105, 0.998534, 0.679027], "label": "Ta", "properties": {"magmom": 0.0}, "species": [{"element": "Ta", "occu": 1.0}], "xyz": [2.81392349931, 6.058026893814, 6.398833342391001]}, {"abc": [0.002895, 0.501466, 0.179027], "label": "Ta", "properties": {"magmom": 0.0}, "species": [{"element": "Ta", "occu": 1.0}], "xyz": [0.01638750069, 3.0423546061859996, 1.687066842391]}, {"abc": [0.497105, 0.501466, 0.679027], "label": "Ta", "properties": {"magmom": 0.0}, "species": [{"element": "Ta", "occu": 1.0}], "xyz": [2.81392349931, 3.0423546061859996, 6.398833342391001]}, {"abc": [0.002895, 0.998534, 0.179027], "label": "Ta", "properties": {"magmom": 0.0}, "species": [{"element": "Ta", "occu": 1.0}], "xyz": [0.01638750069, 6.058026893814, 1.687066842391]}, {"abc": [0.502895, 0.001466, 0.320973], "label": "Ta", "properties": {"magmom": 0.0}, "species": [{"element": "Ta", "occu": 1.0}], "xyz": [2.84669850069, 0.008894106186, 3.024699657609]}, {"abc": [0.997105, 0.498534, 0.820973], "label": "Ta", "properties": {"magmom": 0.0}, "species": [{"element": "Ta", "occu": 1.0}], "xyz": [5.64423449931, 3.0245663938139997, 7.736466157609001]}, {"abc": [0.074976, 0.75, 0.499867], "label": "Ta", "properties": {"magmom": -0.0}, "species": [{"element": "Ta", "occu": 1.0}], "xyz": [0.424410795072, 4.55019075, 4.710513170111001]}, {"abc": [0.425024, 0.75, 0.999867], "label": "Ta", "properties": {"magmom": -0.0}, "species": [{"element": "Ta", "occu": 1.0}], "xyz": [2.4059002049280003, 4.55019075, 9.422279670111001]}, {"abc": [0.925024, 0.25, 0.500133], "label": "Ta", "properties": {"magmom": -0.0}, "species": [{"element": "Ta", "occu": 1.0}], "xyz": [5.236211204928, 1.51673025, 4.713019829889001]}, {"abc": [0.574976, 0.25, 0.000133], "label": "Ta", "properties": {"magmom": -0.0}, "species": [{"element": "Ta", "occu": 1.0}], "xyz": [3.254721795072, 1.51673025, 0.0012533298890000002]}, {"abc": [0.850966, 0.972747, 0.611171], "label": "N", "properties": {"magmom": -0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [4.816996860852, 5.901579201987, 5.759390087143001]}, {"abc": [0.649034, 0.527253, 0.111171], "label": "N", "properties": {"magmom": -0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [3.673936139148, 3.1988022980129998, 1.0476235871430002]}, {"abc": [0.149034, 0.472747, 0.388829], "label": "N", "properties": {"magmom": -0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [0.843625139148, 2.8681187019869996, 3.6641429128570002]}, {"abc": [0.350966, 0.027253, 0.888829], "label": "N", "properties": {"magmom": -0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [1.986685860852, 0.165341798013, 8.375909412857]}, {"abc": [0.149034, 0.027253, 0.388829], "label": "N", "properties": {"magmom": -0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [0.843625139148, 0.165341798013, 3.6641429128570002]}, {"abc": [0.350966, 0.472747, 0.888829], "label": "N", "properties": {"magmom": -0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [1.986685860852, 2.8681187019869996, 8.375909412857]}, {"abc": [0.850966, 0.527253, 0.611171], "label": "N", "properties": {"magmom": -0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [4.816996860852, 3.1988022980129998, 5.759390087143001]}, {"abc": [0.649034, 0.972747, 0.111171], "label": "N", "properties": {"magmom": -0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [3.673936139148, 5.901579201987, 1.0476235871430002]}, {"abc": [0.209363, 0.75, 0.707995], "label": "N", "properties": {"magmom": -0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [1.185124803786, 4.55019075, 6.671814246335001]}, {"abc": [0.290637, 0.75, 0.207995], "label": "N", "properties": {"magmom": -0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [1.645186196214, 4.55019075, 1.9600477463350003]}, {"abc": [0.790637, 0.25, 0.292005], "label": "N", "properties": {"magmom": -0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [4.475497196214, 1.51673025, 2.7517187536650005]}, {"abc": [0.709363, 0.25, 0.792005], "label": "N", "properties": {"magmom": -0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [4.015435803786, 1.51673025, 7.4634852536650005]}, {"abc": [0.454536, 0.75, 0.500874], "label": "N", "properties": {"magmom": -0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [2.572956481392, 4.55019075, 4.720002667842]}, {"abc": [0.045464, 0.75, 0.000874], "label": "N", "properties": {"magmom": -0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [0.25735451860799996, 4.55019075, 0.008236167842]}, {"abc": [0.545464, 0.25, 0.499126], "label": "N", "properties": {"magmom": -0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [3.0876655186079995, 1.51673025, 4.703530332158]}, {"abc": [0.954536, 0.25, 0.999126], "label": "N", "properties": {"magmom": -0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [5.4032674813920005, 1.51673025, 9.415296832158]}, {"abc": [0.800849, 0.75, 0.317985], "label": "N", "properties": {"magmom": -0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [4.533303468078, 4.55019075, 2.9965421410050004]}, {"abc": [0.699151, 0.75, 0.817985], "label": "N", "properties": {"magmom": -0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [3.9576295319219996, 4.55019075, 7.708308641005]}, {"abc": [0.199151, 0.25, 0.682015], "label": "N", "properties": {"magmom": -0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [1.127318531922, 1.51673025, 6.426990858995001]}, {"abc": [0.300849, 0.25, 0.182015], "label": "N", "properties": {"magmom": -0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [1.702992468078, 1.51673025, 1.7152243589950003]}], "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_Ta3N5\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.96734600\n_cell_length_b 9.61355800\n_cell_length_c 10.99039100\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 Ta3N5\n_chemical_formula_sum 'Ta12 N20'\n_cell_volume 313.52016808\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ta Ta0 1 0.25000000 0.09109000 0.62579100 1.0\n Ta Ta1 1 0.25000000 0.40891000 0.12579100 1.0\n Ta Ta2 1 0.75000000 0.90891000 0.37420900 1.0\n Ta Ta3 1 0.75000000 0.59109000 0.87420900 1.0\n Ta Ta4 1 0.25000000 0.92331900 0.86696100 1.0\n Ta Ta5 1 0.25000000 0.57668100 0.36696100 1.0\n Ta Ta6 1 0.75000000 0.07668100 0.13303900 1.0\n Ta Ta7 1 0.75000000 0.42331900 0.63303900 1.0\n Ta Ta8 1 0.25000000 0.24912900 0.88341700 1.0\n Ta Ta9 1 0.25000000 0.25087100 0.38341700 1.0\n Ta Ta10 1 0.75000000 0.75087100 0.11658300 1.0\n Ta Ta11 1 0.75000000 0.74912900 0.61658300 1.0\n N N12 1 0.25000000 0.89059700 0.52456500 1.0\n N N13 1 0.25000000 0.60940300 0.02456500 1.0\n N N14 1 0.75000000 0.10940300 0.47543500 1.0\n N N15 1 0.75000000 0.39059700 0.97543500 1.0\n N N16 1 0.25000000 0.29564200 0.56859600 1.0\n N N17 1 0.25000000 0.20435800 0.06859600 1.0\n N N18 1 0.75000000 0.70435800 0.43140400 1.0\n N N19 1 0.75000000 0.79564200 0.93140400 1.0\n N N20 1 0.25000000 0.72345400 0.76192100 1.0\n N N21 1 0.25000000 0.77654600 0.26192100 1.0\n N N22 1 0.75000000 0.27654600 0.23807900 1.0\n N N23 1 0.75000000 0.22345400 0.73807900 1.0\n N N24 1 0.25000000 0.45407700 0.78500300 1.0\n N N25 1 0.25000000 0.04592300 0.28500300 1.0\n N N26 1 0.75000000 0.54592300 0.21499700 1.0\n N N27 1 0.75000000 0.95407700 0.71499700 1.0\n N N28 1 0.25000000 0.92000900 0.07476100 1.0\n N N29 1 0.25000000 0.57999100 0.57476100 1.0\n N N30 1 0.75000000 0.07999100 0.92523900 1.0\n N N31 1 0.75000000 0.42000900 0.42523900 1.0\n", "composition": {"N": 20.0, "Ta": 12.0}, "description": "", "elements": ["N", "Ta"], "formula": "Ta3N5", "identifiers": {"materials_project_id": "mp-1205002"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 12.984254782108561, "energy_above_hull": 0.16561538093749917, "formation_energy_per_atom": -1.1211190454062532, "is_stable": false, "ordering": "NM", "theoretical": false, "total_magnetization": 2.74e-05, "volume": 313.52016807935223}, "record_id": "mp-1205002", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 2.967346, "alpha": 90.0, "b": 9.613558, "beta": 90.0, "c": 10.990391, "gamma": 90.0, "matrix": [[2.967346, 0.0, 0.0], [0.0, 9.613558, 0.0], [0.0, 0.0, 10.990391]], "pbc": [true, true, true], "volume": 313.52016807935223}, "properties": {}, "sites": [{"abc": [0.25, 0.09109, 0.625791], "label": "Ta", "properties": {"magmom": 0.0}, "species": [{"element": "Ta", "occu": 1.0}], "xyz": [0.7418365, 0.87569899822, 6.877687774281]}, {"abc": [0.25, 0.40891, 0.125791], "label": "Ta", "properties": {"magmom": 0.0}, "species": [{"element": "Ta", "occu": 1.0}], "xyz": [0.7418365, 3.93108000178, 1.382492274281]}, {"abc": [0.75, 0.90891, 0.374209], "label": "Ta", "properties": {"magmom": 0.0}, "species": [{"element": "Ta", "occu": 1.0}], "xyz": [2.2255095000000003, 8.737859001779999, 4.112703225719001]}, {"abc": [0.75, 0.59109, 0.874209], "label": "Ta", "properties": {"magmom": 0.0}, "species": [{"element": "Ta", "occu": 1.0}], "xyz": [2.2255095000000003, 5.6824779982199995, 9.607898725719]}, {"abc": [0.25, 0.923319, 0.866961], "label": "Ta", "properties": {"magmom": 0.0}, "species": [{"element": "Ta", "occu": 1.0}], "xyz": [0.7418365, 8.876380759002, 9.528240371751]}, {"abc": [0.25, 0.576681, 0.366961], "label": "Ta", "properties": {"magmom": 0.0}, "species": [{"element": "Ta", "occu": 1.0}], "xyz": [0.7418365, 5.543956240998, 4.033044871751]}, {"abc": [0.75, 0.076681, 0.133039], "label": "Ta", "properties": {"magmom": 0.0}, "species": [{"element": "Ta", "occu": 1.0}], "xyz": [2.2255095000000003, 0.737177240998, 1.462150628249]}, {"abc": [0.75, 0.423319, 0.633039], "label": "Ta", "properties": {"magmom": 0.0}, "species": [{"element": "Ta", "occu": 1.0}], "xyz": [2.2255095000000003, 4.0696017590019995, 6.957346128249001]}, {"abc": [0.25, 0.249129, 0.883417], "label": "Ta", "properties": {"magmom": 0.0}, "species": [{"element": "Ta", "occu": 1.0}], "xyz": [0.7418365, 2.3950160909819997, 9.709098246047]}, {"abc": [0.25, 0.250871, 0.383417], "label": "Ta", "properties": {"magmom": 0.0}, "species": [{"element": "Ta", "occu": 1.0}], "xyz": [0.7418365, 2.411762909018, 4.213902746047]}, {"abc": [0.75, 0.750871, 0.116583], "label": "Ta", "properties": {"magmom": 0.0}, "species": [{"element": "Ta", "occu": 1.0}], "xyz": [2.2255095000000003, 7.218541909017999, 1.2812927539530001]}, {"abc": [0.75, 0.749129, 0.616583], "label": "Ta", "properties": {"magmom": 0.0}, "species": [{"element": "Ta", "occu": 1.0}], "xyz": [2.2255095000000003, 7.201795090982, 6.7764882539530005]}, {"abc": [0.25, 0.890597, 0.524565], "label": "N", "properties": {"magmom": 0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [0.7418365, 8.561805914126, 5.765174454915]}, {"abc": [0.25, 0.609403, 0.024565], "label": "N", "properties": {"magmom": 0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [0.7418365, 5.858531085874, 0.269978954915]}, {"abc": [0.75, 0.109403, 0.475435], "label": "N", "properties": {"magmom": 0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [2.2255095000000003, 1.051752085874, 5.225216545085]}, {"abc": [0.75, 0.390597, 0.975435], "label": "N", "properties": {"magmom": 0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [2.2255095000000003, 3.755026914126, 10.720412045085002]}, {"abc": [0.25, 0.295642, 0.568596], "label": "N", "properties": {"magmom": -0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [0.7418365, 2.842171514236, 6.249092361036]}, {"abc": [0.25, 0.204358, 0.068596], "label": "N", "properties": {"magmom": -0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [0.7418365, 1.964607485764, 0.7538968610360001]}, {"abc": [0.75, 0.704358, 0.431404], "label": "N", "properties": {"magmom": -0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [2.2255095000000003, 6.771386485764, 4.741298638964]}, {"abc": [0.75, 0.795642, 0.931404], "label": "N", "properties": {"magmom": -0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [2.2255095000000003, 7.648950514235999, 10.236494138964002]}, {"abc": [0.25, 0.723454, 0.761921], "label": "N", "properties": {"magmom": -0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [0.7418365, 6.954966989332, 8.373809701111]}, {"abc": [0.25, 0.776546, 0.261921], "label": "N", "properties": {"magmom": -0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [0.7418365, 7.465370010667999, 2.8786142011110005]}, {"abc": [0.75, 0.276546, 0.238079], "label": "N", "properties": {"magmom": -0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [2.2255095000000003, 2.6585910106679997, 2.6165812988890003]}, {"abc": [0.75, 0.223454, 0.738079], "label": "N", "properties": {"magmom": -0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [2.2255095000000003, 2.148187989332, 8.111776798889]}, {"abc": [0.25, 0.454077, 0.785003], "label": "N", "properties": {"magmom": -0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [0.7418365, 4.365295575966, 8.627489906173]}, {"abc": [0.25, 0.045923, 0.285003], "label": "N", "properties": {"magmom": -0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [0.7418365, 0.441483424034, 3.1322944061730005]}, {"abc": [0.75, 0.545923, 0.214997], "label": "N", "properties": {"magmom": -0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [2.2255095000000003, 5.248262424034, 2.362901093827]}, {"abc": [0.75, 0.954077, 0.714997], "label": "N", "properties": {"magmom": -0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [2.2255095000000003, 9.172074575965999, 7.858096593827001]}, {"abc": [0.25, 0.920009, 0.074761], "label": "N", "properties": {"magmom": -0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [0.7418365, 8.844559882021999, 0.8216526215509999]}, {"abc": [0.25, 0.579991, 0.574761], "label": "N", "properties": {"magmom": -0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [0.7418365, 5.575777117978, 6.316848121551]}, {"abc": [0.75, 0.079991, 0.925239], "label": "N", "properties": {"magmom": -0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [2.2255095000000003, 0.768998117978, 10.168738378449001]}, {"abc": [0.75, 0.420009, 0.425239], "label": "N", "properties": {"magmom": -0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [2.2255095000000003, 4.037780882022, 4.673542878449]}], "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_Ta4N3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.31879024\n_cell_length_b 5.31879024\n_cell_length_c 5.31879024\n_cell_angle_alpha 131.05848291\n_cell_angle_beta 131.05848291\n_cell_angle_gamma 71.72017844\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ta4N3\n_chemical_formula_sum 'Ta4 N3'\n_cell_volume 83.69611406\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ta Ta0 1 0.00000000 0.50000000 0.50000000 1.0\n Ta Ta1 1 0.26382000 0.26382000 0.00000000 1.0\n Ta Ta2 1 0.50000000 0.00000000 0.50000000 1.0\n Ta Ta3 1 0.73618000 0.73618000 0.00000000 1.0\n N N4 1 0.75000000 0.25000000 0.50000000 1.0\n N N5 1 0.00000000 0.00000000 0.00000000 1.0\n N N6 1 0.25000000 0.75000000 0.50000000 1.0\n", "composition": {"N": 3.0, "Ta": 4.0}, "description": "", "elements": ["N", "Ta"], "formula": "Ta4N3", "identifiers": {"materials_project_id": "mp-1218021"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 15.193777258915851, "energy_above_hull": 0.13373046333333605, "formation_energy_per_atom": -1.0832078365119011, "is_stable": false, "ordering": "NM", "theoretical": true, "total_magnetization": 0.0070218, "volume": 83.6961140585824}, "record_id": "mp-1218021", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 5.318790244463584, "alpha": 131.05848291213624, "b": 5.318790244463584, "beta": 131.05848291213624, "c": 5.318790244463584, "gamma": 71.72017844402308, "matrix": [[-2.203196, 2.203196, 4.310613], [2.203196, -2.203196, 4.310613], [2.203196, 2.203196, -4.310613]], "pbc": [true, true, true], "volume": 83.6961140585824}, "properties": {}, "sites": [{"abc": [0.0, 0.5, 0.5], "label": "Ta", "properties": {"magmom": -0.0}, "species": [{"element": "Ta", "occu": 1.0}], "xyz": [2.203196, 0.0, 0.0]}, {"abc": [0.26382, 0.26382, 0.0], "label": "Ta", "properties": {"magmom": -0.0}, "species": [{"element": "Ta", "occu": 1.0}], "xyz": [0.0, 0.0, 2.27445184332]}, {"abc": [0.5, 0.0, 0.5], "label": "Ta", "properties": {"magmom": -0.0}, "species": [{"element": "Ta", "occu": 1.0}], "xyz": [0.0, 2.203196, 0.0]}, {"abc": [0.73618, 0.73618, 0.0], "label": "Ta", "properties": {"magmom": -0.0}, "species": [{"element": "Ta", "occu": 1.0}], "xyz": [0.0, 0.0, 6.34677415668]}, {"abc": [0.75, 0.25, 0.5], "label": "N", "properties": {"magmom": -0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [0.0, 2.203196, 2.1553065]}, {"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": [0.25, 0.75, 0.5], "label": "N", "properties": {"magmom": -0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [2.203196, 0.0, 2.1553065]}], "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_Ta4N5\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.27495260\n_cell_length_b 5.30892754\n_cell_length_c 5.30892762\n_cell_angle_alpha 80.67106173\n_cell_angle_beta 66.25797279\n_cell_angle_gamma 66.25798213\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ta4N5\n_chemical_formula_sum 'Ta4 N5'\n_cell_volume 100.95688156\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ta Ta0 1 0.78282422 0.82259703 0.61175354 1.0\n Ta Ta1 1 0.39457875 0.38824646 0.82259703 1.0\n Ta Ta2 1 0.60542125 0.61175354 0.17740297 1.0\n Ta Ta3 1 0.21717578 0.17740297 0.38824646 1.0\n N N4 1 0.50000000 0.00000000 0.00000000 1.0\n N N5 1 0.90846607 0.40057291 0.78249395 1.0\n N N6 1 0.69096102 0.21750605 0.40057291 1.0\n N N7 1 0.30903898 0.78249395 0.59942709 1.0\n N N8 1 0.09153393 0.59942709 0.21750605 1.0\n", "composition": {"N": 5.0, "Ta": 4.0}, "description": "", "elements": ["N", "Ta"], "formula": "Ta4N5", "identifiers": {"materials_project_id": "mp-8046"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 13.056836139234324, "energy_above_hull": 0.05758220472221964, "formation_energy_per_atom": -1.2691365114537012, "is_stable": false, "ordering": "Unknown", "theoretical": false, "total_magnetization": 0.0, "volume": 100.95688155534287}, "record_id": "mp-8046", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 4.274952603070892, "alpha": 80.67106172932814, "b": 5.308927542754108, "beta": 66.25797279242303, "c": 5.308927616202665, "gamma": 66.25798213134176, "matrix": [[3.91018027, -0.0, 1.72792072], [1.95507216, 4.85962015, 0.86400029], [-0.00915055, -4.394e-05, 5.30891973]], "pbc": [true, true, true], "volume": 100.95688155534287}, "properties": {}, "sites": [{"abc": [0.78282422, 0.82259703, 0.61175354], "label": "Ta", "properties": {}, "species": [{"element": "Ta", "occu": 1.0}], "xyz": [4.663622490818377, 3.9974822218676063, 5.311132700732322]}, {"abc": [0.39457875, 0.38824646, 0.82259703], "label": "Ta", "properties": {}, "species": [{"element": "Ta", "occu": 1.0}], "xyz": [2.2943966731229493, 1.8866941752686708, 5.384347454234575]}, {"abc": [0.60542125, 0.61175354, 0.17740297], "label": "Ta", "properties": {}, "species": [{"element": "Ta", "occu": 1.0}], "xyz": [3.5617052068770505, 2.972882034731329, 2.5164932857654247]}, {"abc": [0.21717578, 0.17740297, 0.38824646], "label": "Ta", "properties": {}, "species": [{"element": "Ta", "occu": 1.0}], "xyz": [1.1924793891816228, 0.862093988132393, 2.5897080392676792]}, {"abc": [0.5, 0.0, 0.0], "label": "N", "properties": {}, "species": [{"element": "N", "occu": 1.0}], "xyz": [1.955090135, 0.0, 0.86396036]}, {"abc": [0.90846607, 0.40057291, 0.78249395], "label": "N", "properties": {}, "species": [{"element": "N", "occu": 1.0}], "xyz": [4.328254797255452, 1.9465978021959736, 6.070050025936748]}, {"abc": [0.69096102, 0.21750605, 0.40057291], "label": "N", "properties": {}, "species": [{"element": "N", "occu": 1.0}], "xyz": [3.1233567082880436, 1.056979182153242, 3.5084605786496033]}, {"abc": [0.30903898, 0.78249395, 0.59942709], "label": "N", "properties": {}, "species": [{"element": "N", "occu": 1.0}], "xyz": [2.7327451717119575, 3.8025970278467573, 4.392380161350397]}, {"abc": [0.09153393, 0.59942709, 0.21750605], "label": "N", "properties": {}, "species": [{"element": "N", "occu": 1.0}], "xyz": [1.5278470827445483, 2.9129784078040264, 1.8307907140632524]}], "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_Ta5N6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.19125827\n_cell_length_b 5.19125815\n_cell_length_c 10.43794667\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 120.00000082\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ta5N6\n_chemical_formula_sum 'Ta10 N12'\n_cell_volume 243.60767327\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ta Ta0 1 0.67619886 0.00000000 0.75000000 1.0\n Ta Ta1 1 0.67619886 0.67619886 0.25000000 1.0\n Ta Ta2 1 -0.00000000 0.32380114 0.25000000 1.0\n Ta Ta3 1 0.00000000 0.67619886 0.75000000 1.0\n Ta Ta4 1 0.32380114 0.32380114 0.75000000 1.0\n Ta Ta5 1 0.32380114 0.00000000 0.25000000 1.0\n Ta Ta6 1 0.33333300 0.66666700 0.50000000 1.0\n Ta Ta7 1 0.66666700 0.33333300 -0.00000000 1.0\n Ta Ta8 1 0.66666700 0.33333300 0.50000000 1.0\n Ta Ta9 1 0.33333300 0.66666700 -0.00000000 1.0\n N N10 1 0.34129929 0.34129929 0.37859569 1.0\n N N11 1 0.65870071 0.00000000 0.37859569 1.0\n N N12 1 0.00000000 0.65870071 0.37859569 1.0\n N N13 1 -0.00000000 0.34129929 0.87859569 1.0\n N N14 1 0.65870071 0.00000000 0.12140431 1.0\n N N15 1 0.65870071 0.65870071 0.87859569 1.0\n N N16 1 0.34129929 0.00000000 0.87859569 1.0\n N N17 1 0.65870071 0.65870071 0.62140431 1.0\n N N18 1 -0.00000000 0.34129929 0.62140431 1.0\n N N19 1 0.00000000 0.65870071 0.12140431 1.0\n N N20 1 0.34129929 0.00000000 0.62140431 1.0\n N N21 1 0.34129929 0.34129929 0.12140431 1.0\n", "composition": {"N": 12.0, "Ta": 10.0}, "description": "", "elements": ["N", "Ta"], "formula": "Ta5N6", "identifiers": {"materials_project_id": "mp-1642"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 13.479929710834355, "energy_above_hull": 0.021467342954547775, "formation_energy_per_atom": -1.311067269924241, "is_stable": false, "ordering": "Unknown", "theoretical": false, "total_magnetization": 0.0, "volume": 243.60767327019863}, "record_id": "mp-1642", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 5.19125827, "alpha": 90.0, "b": 5.191258151753494, "beta": 90.0, "c": 10.43794667, "gamma": 120.00000081721235, "matrix": [[5.19125827, -0.0, 0.0], [-2.59562914, 4.4957614, -0.0], [0.0, 0.0, 10.43794667]], "pbc": [true, true, true], "volume": 243.60767327019863}, "properties": {}, "sites": [{"abc": [0.67619886, 0.0, 0.75], "label": "Ta", "properties": {}, "species": [{"element": "Ta", "occu": 1.0}], "xyz": [3.510322924139572, 0.0, 7.8284600025]}, {"abc": [0.67619886, 0.67619886, 0.25], "label": "Ta", "properties": {}, "species": [{"element": "Ta", "occu": 1.0}], "xyz": [1.7551614586887918, 3.040028733512004, 2.6094866675]}, {"abc": [-0.0, 0.32380114, 0.25], "label": "Ta", "properties": {}, "species": [{"element": "Ta", "occu": 1.0}], "xyz": [-0.8404676745492194, 1.455732666487996, 2.6094866675]}, {"abc": [0.0, 0.67619886, 0.75], "label": "Ta", "properties": {}, "species": [{"element": "Ta", "occu": 1.0}], "xyz": [-1.7551614654507801, 3.040028733512004, 7.8284600025]}, {"abc": [0.32380114, 0.32380114, 0.75], "label": "Ta", "properties": {}, "species": [{"element": "Ta", "occu": 1.0}], "xyz": [0.8404676713112083, 1.455732666487996, 7.8284600025]}, {"abc": [0.32380114, 0.0, 0.25], "label": "Ta", "properties": {}, "species": [{"element": "Ta", "occu": 1.0}], "xyz": [1.6809353458604277, 0.0, 2.6094866675]}, {"abc": [0.333333, 0.666667, 0.5], "label": "Ta", "properties": {}, "species": [{"element": "Ta", "occu": 1.0}], "xyz": [-2.5989624699018776e-06, 2.9971757652538003, 5.218973335]}, {"abc": [0.666667, 0.333333, -0.0], "label": "Ta", "properties": {}, "species": [{"element": "Ta", "occu": 1.0}], "xyz": [2.59563172896247, 1.4985856347462, 0.0]}, {"abc": [0.666667, 0.333333, 0.5], "label": "Ta", "properties": {}, "species": [{"element": "Ta", "occu": 1.0}], "xyz": [2.59563172896247, 1.4985856347462, 5.218973335]}, {"abc": [0.333333, 0.666667, -0.0], "label": "Ta", "properties": {}, "species": [{"element": "Ta", "occu": 1.0}], "xyz": [-2.5989624699018776e-06, 2.9971757652538003, 0.0]}, {"abc": [0.34129929, 0.34129929, 0.37859569], "label": "N", "properties": {}, "species": [{"element": "N", "occu": 1.0}], "xyz": [0.8858863791723175, 1.534400173829406, 3.9517616217118525]}, {"abc": [0.65870071, 0.0, 0.37859569], "label": "N", "properties": {}, "species": [{"element": "N", "occu": 1.0}], "xyz": [3.419485508242371, 0.0, 3.9517616217118525]}, {"abc": [0.0, 0.65870071, 0.37859569], "label": "N", "properties": {}, "species": [{"element": "N", "occu": 1.0}], "xyz": [-1.709742757414689, 2.961361226170594, 3.9517616217118525]}, {"abc": [-0.0, 0.34129929, 0.87859569], "label": "N", "properties": {}, "species": [{"element": "N", "occu": 1.0}], "xyz": [-0.8858863825853105, 1.534400173829406, 9.170734956711852]}, {"abc": [0.65870071, 0.0, 0.12140431], "label": "N", "properties": {}, "species": [{"element": "N", "occu": 1.0}], "xyz": [3.419485508242371, 0.0, 1.2672117132881477]}, {"abc": [0.65870071, 0.65870071, 0.87859569], "label": "N", "properties": {}, "species": [{"element": "N", "occu": 1.0}], "xyz": [1.7097427508276821, 2.961361226170594, 9.170734956711852]}, {"abc": [0.34129929, 0.0, 0.87859569], "label": "N", "properties": {}, "species": [{"element": "N", "occu": 1.0}], "xyz": [1.771772761757628, 0.0, 9.170734956711852]}, {"abc": [0.65870071, 0.65870071, 0.62140431], "label": "N", "properties": {}, "species": [{"element": "N", "occu": 1.0}], "xyz": [1.7097427508276821, 2.961361226170594, 6.486185048288148]}, {"abc": [-0.0, 0.34129929, 0.62140431], "label": "N", "properties": {}, "species": [{"element": "N", "occu": 1.0}], "xyz": [-0.8858863825853105, 1.534400173829406, 6.486185048288148]}, {"abc": [0.0, 0.65870071, 0.12140431], "label": "N", "properties": {}, "species": [{"element": "N", "occu": 1.0}], "xyz": [-1.709742757414689, 2.961361226170594, 1.2672117132881477]}, {"abc": [0.34129929, 0.0, 0.62140431], "label": "N", "properties": {}, "species": [{"element": "N", "occu": 1.0}], "xyz": [1.771772761757628, 0.0, 6.486185048288148]}, {"abc": [0.34129929, 0.34129929, 0.12140431], "label": "N", "properties": {}, "species": [{"element": "N", "occu": 1.0}], "xyz": [0.8858863791723175, 1.534400173829406, 1.2672117132881477]}], "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_Ta5N6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.55768542\n_cell_length_b 6.55768542\n_cell_length_c 6.54990000\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 119.99999418\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ta5N6\n_chemical_formula_sum 'Ta10 N12'\n_cell_volume 243.93071316\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ta Ta0 1 0.66666700 0.33333300 0.50000000 1.0\n Ta Ta1 1 0.75893100 0.00000000 0.75000000 1.0\n Ta Ta2 1 0.00000000 0.24106900 0.25000000 1.0\n Ta Ta3 1 0.75893100 0.75893100 0.25000000 1.0\n Ta Ta4 1 0.33333300 0.66666700 0.00000000 1.0\n Ta Ta5 1 0.66666700 0.33333300 0.00000000 1.0\n Ta Ta6 1 0.24106900 0.24106900 0.75000000 1.0\n Ta Ta7 1 0.00000000 0.75893100 0.75000000 1.0\n Ta Ta8 1 0.24106900 0.00000000 0.25000000 1.0\n Ta Ta9 1 0.33333300 0.66666700 0.50000000 1.0\n N N10 1 0.00000000 0.67058300 0.06999800 1.0\n N N11 1 0.00000000 0.67058300 0.43000200 1.0\n N N12 1 0.00000000 0.32941700 0.56999800 1.0\n N N13 1 0.00000000 0.32941700 0.93000200 1.0\n N N14 1 0.32941700 0.32941700 0.43000200 1.0\n N N15 1 0.32941700 0.32941700 0.06999800 1.0\n N N16 1 0.32941700 0.00000000 0.56999800 1.0\n N N17 1 0.32941700 0.00000000 0.93000200 1.0\n N N18 1 0.67058300 0.67058300 0.56999800 1.0\n N N19 1 0.67058300 0.67058300 0.93000200 1.0\n N N20 1 0.67058300 0.00000000 0.06999800 1.0\n N N21 1 0.67058300 0.00000000 0.43000200 1.0\n", "composition": {"N": 12.0, "Ta": 10.0}, "description": "", "elements": ["N", "Ta"], "formula": "Ta5N6", "identifiers": {"materials_project_id": "mp-34761"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 13.462078104856017, "energy_above_hull": 0.853682304999996, "formation_energy_per_atom": -0.47885230787878963, "is_stable": false, "ordering": "NM", "theoretical": true, "total_magnetization": 0.0059213, "volume": 243.93071315769942}, "record_id": "mp-34761", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 6.557685423191097, "alpha": 90.0, "b": 6.557685423191097, "beta": 90.0, "c": 6.5499, "gamma": 119.99999418066469, "matrix": [[3.278843, -5.679122, 0.0], [3.278843, 5.679122, 0.0], [0.0, 0.0, 6.5499]], "pbc": [true, true, true], "volume": 243.93071315769942}, "properties": {}, "sites": [{"abc": [0.666667, 0.333333, 0.5], "label": "Ta", "properties": {"magmom": 0.0}, "species": [{"element": "Ta", "occu": 1.0}], "xyz": [3.278843, -1.893044452748, 3.27495]}, {"abc": [0.758931, 0.0, 0.75], "label": "Ta", "properties": {"magmom": -0.0}, "species": [{"element": "Ta", "occu": 1.0}], "xyz": [2.488415596833, -4.310061738582, 4.912425]}, {"abc": [0.0, 0.241069, 0.25], "label": "Ta", "properties": {"magmom": -0.0}, "species": [{"element": "Ta", "occu": 1.0}], "xyz": [0.7904274031670001, 1.3690602614179999, 1.637475]}, {"abc": [0.758931, 0.758931, 0.25], "label": "Ta", "properties": {"magmom": -0.0}, "species": [{"element": "Ta", "occu": 1.0}], "xyz": [4.976831193666, 0.0, 1.637475]}, {"abc": [0.333333, 0.666667, 0.0], "label": "Ta", "properties": {"magmom": 0.0}, "species": [{"element": "Ta", "occu": 1.0}], "xyz": [3.278843, 1.893044452748, 0.0]}, {"abc": [0.666667, 0.333333, 0.0], "label": "Ta", "properties": {"magmom": 0.0}, "species": [{"element": "Ta", "occu": 1.0}], "xyz": [3.278843, -1.893044452748, 0.0]}, {"abc": [0.241069, 0.241069, 0.75], "label": "Ta", "properties": {"magmom": -0.0}, "species": [{"element": "Ta", "occu": 1.0}], "xyz": [1.5808548063340002, 0.0, 4.912425]}, {"abc": [0.0, 0.758931, 0.75], "label": "Ta", "properties": {"magmom": -0.0}, "species": [{"element": "Ta", "occu": 1.0}], "xyz": [2.488415596833, 4.310061738582, 4.912425]}, {"abc": [0.241069, 0.0, 0.25], "label": "Ta", "properties": {"magmom": -0.0}, "species": [{"element": "Ta", "occu": 1.0}], "xyz": [0.7904274031670001, -1.3690602614179999, 1.637475]}, {"abc": [0.333333, 0.666667, 0.5], "label": "Ta", "properties": {"magmom": 0.0}, "species": [{"element": "Ta", "occu": 1.0}], "xyz": [3.278843, 1.893044452748, 3.27495]}, {"abc": [0.0, 0.670583, 0.069998], "label": "N", "properties": {"magmom": 0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [2.198736375469, 3.808322668126, 0.4584799002]}, {"abc": [0.0, 0.670583, 0.430002], "label": "N", "properties": {"magmom": 0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [2.198736375469, 3.808322668126, 2.8164700998]}, {"abc": [0.0, 0.329417, 0.569998], "label": "N", "properties": {"magmom": 0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [1.080106624531, 1.870799331874, 3.7334299002]}, {"abc": [0.0, 0.329417, 0.930002], "label": "N", "properties": {"magmom": 0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [1.080106624531, 1.870799331874, 6.0914200998]}, {"abc": [0.329417, 0.329417, 0.430002], "label": "N", "properties": {"magmom": 0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [2.160213249062, 0.0, 2.8164700998]}, {"abc": [0.329417, 0.329417, 0.069998], "label": "N", "properties": {"magmom": 0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [2.160213249062, 0.0, 0.4584799002]}, {"abc": [0.329417, 0.0, 0.569998], "label": "N", "properties": {"magmom": 0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [1.080106624531, -1.870799331874, 3.7334299002]}, {"abc": [0.329417, 0.0, 0.930002], "label": "N", "properties": {"magmom": 0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [1.080106624531, -1.870799331874, 6.0914200998]}, {"abc": [0.670583, 0.670583, 0.569998], "label": "N", "properties": {"magmom": 0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [4.397472750938, 0.0, 3.7334299002]}, {"abc": [0.670583, 0.670583, 0.930002], "label": "N", "properties": {"magmom": 0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [4.397472750938, 0.0, 6.0914200998]}, {"abc": [0.670583, 0.0, 0.069998], "label": "N", "properties": {"magmom": 0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [2.198736375469, -3.808322668126, 0.4584799002]}, {"abc": [0.670583, 0.0, 0.430002], "label": "N", "properties": {"magmom": 0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [2.198736375469, -3.808322668126, 2.8164700998]}], "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_TaN\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.12728298\n_cell_length_b 3.12728298\n_cell_length_c 3.12728298\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 TaN\n_chemical_formula_sum 'Ta1 N1'\n_cell_volume 21.62651520\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ta Ta0 1 0.50000000 0.50000000 0.50000000 1.0\n N N1 1 0.00000000 0.00000000 0.00000000 1.0\n", "composition": {"N": 1.0, "Ta": 1.0}, "description": "", "elements": ["N", "Ta"], "formula": "TaN", "identifiers": {"materials_project_id": "mp-251"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 14.96911054620462, "energy_above_hull": 0.32894977333333486, "formation_energy_per_atom": -1.0297563747083345, "is_stable": false, "ordering": "NM", "theoretical": false, "total_magnetization": 2.99e-05, "volume": 21.626515199793914}, "record_id": "mp-251", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 3.12728297738756, "alpha": 59.99999999999999, "b": 3.12728297738756, "beta": 59.99999999999999, "c": 3.12728297738756, "gamma": 59.99999999999999, "matrix": [[-2.211323, -2.211323, 0.0], [-2.211323, 0.0, -2.211323], [0.0, -2.211323, -2.211323]], "pbc": [true, true, true], "volume": 21.626515199793914}, "properties": {}, "sites": [{"abc": [0.5, 0.5, 0.5], "label": "Ta", "properties": {"magmom": -0.0}, "species": [{"element": "Ta", "occu": 1.0}], "xyz": [-2.211323, -2.211323, -2.211323]}, {"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_TaN\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.20849575\n_cell_length_b 5.20849524\n_cell_length_c 2.91474775\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 119.99999681\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TaN\n_chemical_formula_sum 'Ta3 N3'\n_cell_volume 68.47881040\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 Ta Ta0 1 0.00000000 -0.00000000 0.00000000 1.0\n Ta Ta1 1 0.33333300 0.66666700 0.50000000 1.0\n Ta Ta2 1 0.66666700 0.33333300 0.50000000 1.0\n N N3 1 0.39239217 -0.00000000 0.00000000 1.0\n N N4 1 0.60760783 0.60760783 -0.00000000 1.0\n N N5 1 -0.00000000 0.39239217 0.00000000 1.0\n", "composition": {"N": 3.0, "Ta": 3.0}, "description": "", "elements": ["N", "Ta"], "formula": "TaN", "identifiers": {"materials_project_id": "mp-1279"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 14.18233004596483, "energy_above_hull": 0.0, "formation_energy_per_atom": -1.358706148041667, "is_stable": true, "ordering": "Unknown", "theoretical": false, "total_magnetization": 2e-07, "volume": 68.47881040118597}, "record_id": "mp-1279", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 5.20849575, "alpha": 90.0, "b": 5.208495242019671, "beta": 90.0, "c": 2.91474775, "gamma": 119.99999681161718, "matrix": [[5.20849575, 0.0, 0.0], [-2.60424737, 4.51068934, -0.0], [0.0, -0.0, 2.91474775]], "pbc": [true, true, true], "volume": 68.47881040118597}, "properties": {}, "sites": [{"abc": [0.0, -0.0, 0.0], "label": "Ta", "properties": {}, "species": [{"element": "Ta", "occu": 1.0}], "xyz": [0.0, 0.0, 0.0]}, {"abc": [0.333333, 0.666667, 0.5], "label": "Ta", "properties": {}, "species": [{"element": "Ta", "occu": 1.0}], "xyz": [-2.2675810400496488e-06, 3.00712773022978, 1.457373875]}, {"abc": [0.666667, 0.333333, 0.5], "label": "Ta", "properties": {}, "species": [{"element": "Ta", "occu": 1.0}], "xyz": [2.6042506475810403, 1.50356160977022, 1.457373875]}, {"abc": [0.39239217, -0.0, 0.0], "label": "N", "properties": {}, "species": [{"element": "N", "occu": 1.0}], "xyz": [2.0437729497782775, 0.0, 0.0]}, {"abc": [0.60760783, 0.60760783, -0.0], "label": "N", "properties": {}, "species": [{"element": "N", "occu": 1.0}], "xyz": [1.5823617069528155, 2.740730161681532, 0.0]}, {"abc": [-0.0, 0.39239217, 0.0], "label": "N", "properties": {}, "species": [{"element": "N", "occu": 1.0}], "xyz": [-1.0218862767310928, 1.7699591783184676, 0.0]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Hexagonal", "hall": "P -6 -2", "number": 189, "point_group": "-6m2", "symbol": "P-62m", "symprec": 0.1, "version": "2.7.0"}}} | |
| {"cif": "# generated using pymatgen\ndata_TaN\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.93994249\n_cell_length_b 2.93994187\n_cell_length_c 2.89017508\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 120.00000943\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TaN\n_chemical_formula_sum 'Ta1 N1'\n_cell_volume 21.63377559\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ta Ta0 1 0.33333306 0.66666695 0.50000000 1.0\n N N1 1 -0.00000006 0.00000005 -0.00000000 1.0\n", "composition": {"N": 1.0, "Ta": 1.0}, "description": "", "elements": ["N", "Ta"], "formula": "TaN", "identifiers": {"materials_project_id": "mp-1459"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 14.96408684726721, "energy_above_hull": 0.020641824999998448, "formation_energy_per_atom": -1.3380643230416709, "is_stable": false, "ordering": "Unknown", "theoretical": false, "total_magnetization": 0.0, "volume": 21.633775589454707}, "record_id": "mp-1459", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 2.9399424900000004, "alpha": 90.0, "b": 2.939941866244356, "beta": 90.0, "c": 2.89017508, "gamma": 120.00000942542054, "matrix": [[2.93994249, -6e-08, 0.0], [-1.4699713, 2.54606413, 0.0], [0.0, 0.0, 2.89017508]], "pbc": [true, true, true], "volume": 21.633775589454707}, "properties": {}, "sites": [{"abc": [0.33333306, 0.66666695, 0.5], "label": "Ta", "properties": {}, "species": [{"element": "Ta", "occu": 1.0}], "xyz": [-1.2567428155918492e-06, 1.6973767880515198, 1.44508754]}, {"abc": [-6e-08, 5e-08, -0.0], "label": "N", "properties": {}, "species": [{"element": "N", "occu": 1.0}], "xyz": [-2.4989511439999997e-07, 1.273032101e-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_TaN\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.26314501\n_cell_length_b 5.26314501\n_cell_length_c 2.93128700\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 119.99998759\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TaN\n_chemical_formula_sum 'Ta3 N3'\n_cell_volume 70.32013570\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 Ta Ta0 1 0.00000000 0.00000000 0.00000000 1.0\n Ta Ta1 1 0.33333300 0.66666700 0.50000000 1.0\n Ta Ta2 1 0.66666700 0.33333300 0.50000000 1.0\n N N3 1 0.50000000 0.00000000 0.00000000 1.0\n N N4 1 0.50000000 0.50000000 0.00000000 1.0\n N N5 1 0.00000000 0.50000000 0.00000000 1.0\n", "composition": {"N": 3.0, "Ta": 3.0}, "description": "", "elements": ["N", "Ta"], "formula": "TaN", "identifiers": {"materials_project_id": "mp-1497"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 13.810967237827972, "energy_above_hull": 0.4515790083333364, "formation_energy_per_atom": -0.9071271397083317, "is_stable": false, "ordering": "NM", "theoretical": false, "total_magnetization": 5.8e-06, "volume": 70.32013569654995}, "record_id": "mp-1497", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 5.263145012881367, "alpha": 90.0, "b": 5.263145012881367, "beta": 90.0, "c": 2.931287, "gamma": 119.99998759159307, "matrix": [[2.631573, -4.558017, 0.0], [2.631573, 4.558017, 0.0], [0.0, 0.0, 2.931287]], "pbc": [true, true, true], "volume": 70.32013569654995}, "properties": {}, "sites": [{"abc": [0.0, 0.0, 0.0], "label": "Ta", "properties": {"magmom": 0.0}, "species": [{"element": "Ta", "occu": 1.0}], "xyz": [0.0, 0.0, 0.0]}, {"abc": [0.333333, 0.666667, 0.5], "label": "Ta", "properties": {"magmom": -0.0}, "species": [{"element": "Ta", "occu": 1.0}], "xyz": [2.631573, 1.5193420386780003, 1.4656435]}, {"abc": [0.666667, 0.333333, 0.5], "label": "Ta", "properties": {"magmom": -0.0}, "species": [{"element": "Ta", "occu": 1.0}], "xyz": [2.631573, -1.5193420386780003, 1.4656435]}, {"abc": [0.5, 0.0, 0.0], "label": "N", "properties": {"magmom": 0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [1.3157865, -2.2790085, 0.0]}, {"abc": [0.5, 0.5, 0.0], "label": "N", "properties": {"magmom": -0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [2.631573, 0.0, 0.0]}, {"abc": [0.0, 0.5, 0.0], "label": "N", "properties": {"magmom": 0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [1.3157865, 2.2790085, 0.0]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Hexagonal", "hall": "-P 6 2", "number": 191, "point_group": "6/mmm", "symbol": "P6/mmm", "symprec": 0.1, "version": "2.7.0"}}} | |
| {"cif": "# generated using pymatgen\ndata_TaN\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.36510369\n_cell_length_b 5.36510369\n_cell_length_c 3.12655700\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 119.99999618\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TaN\n_chemical_formula_sum 'Ta3 N3'\n_cell_volume 77.93871459\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 Ta Ta0 1 0.50000000 0.50000000 0.00000000 1.0\n Ta Ta1 1 0.50000000 0.00000000 0.00000000 1.0\n Ta Ta2 1 0.00000000 0.50000000 0.00000000 1.0\n N N3 1 0.66666700 0.33333300 0.50000000 1.0\n N N4 1 0.00000000 0.00000000 0.00000000 1.0\n N N5 1 0.33333300 0.66666700 0.50000000 1.0\n", "composition": {"N": 3.0, "Ta": 3.0}, "description": "", "elements": ["N", "Ta"], "formula": "TaN", "identifiers": {"materials_project_id": "mp-570454"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 12.46093286767694, "energy_above_hull": 1.3071597399999995, "formation_energy_per_atom": -0.05154640804166869, "is_stable": false, "ordering": "NM", "theoretical": false, "total_magnetization": 7.57e-05, "volume": 77.93871458724303}, "record_id": "mp-570454", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 5.365103690010101, "alpha": 90.0, "b": 5.365103690010101, "beta": 90.0, "c": 3.126557, "gamma": 119.99999617737734, "matrix": [[2.682552, -4.646316, 0.0], [2.682552, 4.646316, 0.0], [0.0, 0.0, 3.126557]], "pbc": [true, true, true], "volume": 77.93871458724303}, "properties": {}, "sites": [{"abc": [0.5, 0.5, 0.0], "label": "Ta", "properties": {"magmom": -0.0}, "species": [{"element": "Ta", "occu": 1.0}], "xyz": [2.682552, 0.0, 0.0]}, {"abc": [0.5, 0.0, 0.0], "label": "Ta", "properties": {"magmom": -0.0}, "species": [{"element": "Ta", "occu": 1.0}], "xyz": [1.341276, -2.323158, 0.0]}, {"abc": [0.0, 0.5, 0.0], "label": "Ta", "properties": {"magmom": 0.0}, "species": [{"element": "Ta", "occu": 1.0}], "xyz": [1.341276, 2.323158, 0.0]}, {"abc": [0.666667, 0.333333, 0.5], "label": "N", "properties": {"magmom": 0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [2.682552, -1.5487750975439998, 1.5632785]}, {"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, 0.5], "label": "N", "properties": {"magmom": 0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [2.682552, 1.5487750975439998, 1.5632785]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Hexagonal", "hall": "-P 6 2", "number": 191, "point_group": "6/mmm", "symbol": "P6/mmm", "symprec": 0.1, "version": "2.7.0"}}} | |
| {"cif": "# generated using pymatgen\ndata_TaN\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.92176996\n_cell_length_b 2.92176996\n_cell_length_c 5.91651500\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 119.99999914\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TaN\n_chemical_formula_sum 'Ta2 N2'\n_cell_volume 43.74099371\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ta Ta0 1 0.00000000 0.00000000 0.50000000 1.0\n Ta Ta1 1 0.00000000 0.00000000 0.00000000 1.0\n N N2 1 0.33333300 0.66666700 0.25000000 1.0\n N N3 1 0.66666700 0.33333300 0.75000000 1.0\n", "composition": {"N": 2.0, "Ta": 2.0}, "description": "", "elements": ["N", "Ta"], "formula": "TaN", "identifiers": {"materials_project_id": "mp-570604"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 14.802118987303361, "energy_above_hull": 0.2424908083333328, "formation_energy_per_atom": -1.1162153397083365, "is_stable": false, "ordering": "NM", "theoretical": false, "total_magnetization": 6.21e-05, "volume": 43.74099370942382}, "record_id": "mp-570604", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 2.9217699618816675, "alpha": 90.0, "b": 2.9217699618816675, "beta": 90.0, "c": 5.916515, "gamma": 119.99999913686273, "matrix": [[1.460885, -2.530327, 0.0], [1.460885, 2.530327, 0.0], [0.0, 0.0, 5.916515]], "pbc": [true, true, true], "volume": 43.74099370942382}, "properties": {}, "sites": [{"abc": [0.0, 0.0, 0.5], "label": "Ta", "properties": {"magmom": -0.0}, "species": [{"element": "Ta", "occu": 1.0}], "xyz": [0.0, 0.0, 2.9582575]}, {"abc": [0.0, 0.0, 0.0], "label": "Ta", "properties": {"magmom": -0.0}, "species": [{"element": "Ta", "occu": 1.0}], "xyz": [0.0, 0.0, 0.0]}, {"abc": [0.333333, 0.666667, 0.25], "label": "N", "properties": {"magmom": -0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [1.460885, 0.843444020218, 1.47912875]}, {"abc": [0.666667, 0.333333, 0.75], "label": "N", "properties": {"magmom": -0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [1.460885, -0.843444020218, 4.43738625]}], "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_TaN\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.75433100\n_cell_length_b 2.75433100\n_cell_length_c 2.75433100\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 TaN\n_chemical_formula_sum 'Ta1 N1'\n_cell_volume 20.89528939\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ta Ta0 1 0.00000000 0.00000000 0.00000000 1.0\n N N1 1 0.50000000 0.50000000 0.50000000 1.0\n", "composition": {"N": 1.0, "Ta": 1.0}, "description": "", "elements": ["N", "Ta"], "formula": "TaN", "identifiers": {"materials_project_id": "mp-1009831"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 15.492951098048788, "energy_above_hull": 0.8162796533333321, "formation_energy_per_atom": -0.5424264947083373, "is_stable": false, "ordering": "NM", "theoretical": true, "total_magnetization": 0.0002484, "volume": 20.89528939361725}, "record_id": "mp-1009831", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 2.754331, "alpha": 90.0, "b": 2.754331, "beta": 90.0, "c": 2.754331, "gamma": 90.0, "matrix": [[2.754331, 0.0, 0.0], [0.0, 2.754331, 0.0], [0.0, 0.0, 2.754331]], "pbc": [true, true, true], "volume": 20.89528939361725}, "properties": {}, "sites": [{"abc": [0.0, 0.0, 0.0], "label": "Ta", "properties": {"magmom": -0.0}, "species": [{"element": "Ta", "occu": 1.0}], "xyz": [0.0, 0.0, 0.0]}, {"abc": [0.5, 0.5, 0.5], "label": "N", "properties": {"magmom": 0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [1.3771655, 1.3771655, 1.3771655]}], "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_TaN\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.36739523\n_cell_length_b 3.36739523\n_cell_length_c 3.36739523\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 TaN\n_chemical_formula_sum 'Ta1 N1'\n_cell_volume 27.00021846\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ta Ta0 1 0.00000000 0.00000000 0.00000000 1.0\n N N1 1 0.25000000 0.25000000 0.25000000 1.0\n", "composition": {"N": 1.0, "Ta": 1.0}, "description": "", "elements": ["N", "Ta"], "formula": "TaN", "identifiers": {"materials_project_id": "mp-1009833"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 11.989891754949554, "energy_above_hull": 0.49169759333333474, "formation_energy_per_atom": -0.8670085547083346, "is_stable": false, "ordering": "NM", "theoretical": true, "total_magnetization": 0.0003422, "volume": 27.000218464962416}, "record_id": "mp-1009833", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 3.3673952270750753, "alpha": 59.99999999999999, "b": 3.3673952270750753, "beta": 59.99999999999999, "c": 3.3673952270750753, "gamma": 59.99999999999999, "matrix": [[0.0, 2.381108, 2.381108], [2.381108, 0.0, 2.381108], [2.381108, 2.381108, 0.0]], "pbc": [true, true, true], "volume": 27.000218464962416}, "properties": {}, "sites": [{"abc": [0.0, 0.0, 0.0], "label": "Ta", "properties": {"magmom": -0.0}, "species": [{"element": "Ta", "occu": 1.0}], "xyz": [0.0, 0.0, 0.0]}, {"abc": [0.25, 0.25, 0.25], "label": "N", "properties": {"magmom": 0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [1.190554, 1.190554, 1.190554]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Cubic", "hall": "F -4 2 3", "number": 216, "point_group": "-43m", "symbol": "F-43m", "symprec": 0.1, "version": "2.7.0"}}} | |
| {"cif": "# generated using pymatgen\ndata_TaN\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 10.86666605\n_cell_length_b 10.79950297\n_cell_length_c 10.71306347\n_cell_angle_alpha 91.35067303\n_cell_angle_beta 92.80160402\n_cell_angle_gamma 85.58013624\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TaN\n_chemical_formula_sum 'Ta50 N50'\n_cell_volume 1251.74249832\n_cell_formula_units_Z 50\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ta Ta0 1 0.82817100 0.54503500 0.99825000 1.0\n Ta Ta1 1 0.07608400 0.72604900 0.03020000 1.0\n Ta Ta2 1 0.49440400 0.61821700 0.15155300 1.0\n Ta Ta3 1 0.21655400 0.88593300 0.28159600 1.0\n Ta Ta4 1 0.00519900 0.77234100 0.76297100 1.0\n Ta Ta5 1 0.91125500 0.44473700 0.23968900 1.0\n Ta Ta6 1 0.31104100 0.06136600 0.45252600 1.0\n Ta Ta7 1 0.19126200 0.25008000 0.28515500 1.0\n Ta Ta8 1 0.77420500 0.20185500 0.94937000 1.0\n Ta Ta9 1 0.95231900 0.99826700 0.29446400 1.0\n Ta Ta10 1 0.01017500 0.17745100 0.79446000 1.0\n Ta Ta11 1 0.05395500 0.96295900 0.56458800 1.0\n Ta Ta12 1 0.80707100 0.83588900 0.45774300 1.0\n Ta Ta13 1 0.56013100 0.18616400 0.72419600 1.0\n Ta Ta14 1 0.79213800 0.33023700 0.69499400 1.0\n Ta Ta15 1 0.42181800 0.38659900 0.27758800 1.0\n Ta Ta16 1 0.74181300 0.59747500 0.39906600 1.0\n Ta Ta17 1 0.72157900 0.76025900 0.14714700 1.0\n Ta Ta18 1 0.55926300 0.15284800 0.41696300 1.0\n Ta Ta19 1 0.99880400 0.27561900 0.03959100 1.0\n Ta Ta20 1 0.50905300 0.87005300 0.36835900 1.0\n Ta Ta21 1 0.21418500 0.45566200 0.09145000 1.0\n Ta Ta22 1 0.31365100 0.82110000 0.54510100 1.0\n Ta Ta23 1 0.58883700 0.75823200 0.87583000 1.0\n Ta Ta24 1 0.29063200 0.14245500 0.71806800 1.0\n Ta Ta25 1 0.67350800 0.31979600 0.20573300 1.0\n Ta Ta26 1 0.82171500 0.26534000 0.42480800 1.0\n Ta Ta27 1 0.27907800 0.61633400 0.33827500 1.0\n Ta Ta28 1 0.34965700 0.32591100 0.52356900 1.0\n Ta Ta29 1 0.53907300 0.04817200 0.93207000 1.0\n Ta Ta30 1 0.96761400 0.48952900 0.50935100 1.0\n Ta Ta31 1 0.77716200 0.62840900 0.67906800 1.0\n Ta Ta32 1 0.55189700 0.91702900 0.64892200 1.0\n Ta Ta33 1 0.40042200 0.89071300 0.10641100 1.0\n Ta Ta34 1 0.72089800 0.02921500 0.14187500 1.0\n Ta Ta35 1 0.60064700 0.41235200 0.49783500 1.0\n Ta Ta36 1 0.46380700 0.31566100 0.03136100 1.0\n Ta Ta37 1 0.01505900 0.69681000 0.30519600 1.0\n Ta Ta38 1 0.78762400 0.94300600 0.83654000 1.0\n Ta Ta39 1 0.46965900 0.60791200 0.62118200 1.0\n Ta Ta40 1 0.26767200 0.14153100 0.99887000 1.0\n Ta Ta41 1 0.02292800 0.46089800 0.83415800 1.0\n Ta Ta42 1 0.05154900 0.00502400 0.03182400 1.0\n Ta Ta43 1 0.61233200 0.49743500 0.84494300 1.0\n Ta Ta44 1 0.29275700 0.38803600 0.82158500 1.0\n Ta Ta45 1 0.34446100 0.63755200 0.87140800 1.0\n Ta Ta46 1 0.78919300 0.05855900 0.59190800 1.0\n Ta Ta47 1 0.17477500 0.60915100 0.60160700 1.0\n Ta Ta48 1 0.08328700 0.23547200 0.53701100 1.0\n Ta Ta49 1 0.25770600 0.89860500 0.79234200 1.0\n N N50 1 0.31818400 0.53516800 0.69790000 1.0\n N N51 1 0.81434000 0.48667300 0.80767800 1.0\n N N52 1 0.49766200 0.75671800 0.51606900 1.0\n N N53 1 0.70431400 0.15780200 0.29874600 1.0\n N N54 1 0.37372800 0.97455800 0.93176000 1.0\n N N55 1 0.13955700 0.30325700 0.90897700 1.0\n N N56 1 0.15220800 0.62114700 0.17570400 1.0\n N N57 1 0.11096800 0.57501600 0.42506700 1.0\n N N58 1 0.40559900 0.21165100 0.86219400 1.0\n N N59 1 0.99262800 0.33209400 0.38889000 1.0\n N N60 1 0.64611200 0.61456600 0.01127000 1.0\n N N61 1 0.43262700 0.14287200 0.58626800 1.0\n N N62 1 0.98774400 0.33818700 0.67964200 1.0\n N N63 1 0.23149500 0.99395600 0.11398700 1.0\n N N64 1 0.14702400 0.07606400 0.33449100 1.0\n N N65 1 0.15072400 0.78975400 0.64259200 1.0\n N N66 1 0.65897100 0.31069500 0.83028500 1.0\n N N67 1 0.36822800 0.75126500 0.24095800 1.0\n N N68 1 0.99235600 0.59838500 0.67455100 1.0\n N N69 1 0.61734000 0.68504800 0.27269700 1.0\n N N70 1 0.67296800 0.23103900 0.56292200 1.0\n N N71 1 0.87428900 0.63272000 0.17623700 1.0\n N N72 1 0.04194300 0.85942400 0.17562800 1.0\n N N73 1 0.81547700 0.36373900 0.08200400 1.0\n N N74 1 0.83328700 0.12367700 0.77759700 1.0\n N N75 1 0.41536200 0.49071000 0.45479300 1.0\n N N76 1 0.08203600 0.37661100 0.18199900 1.0\n N N77 1 0.42082500 0.77994400 0.74822500 1.0\n N N78 1 0.99440000 0.84475500 0.42237600 1.0\n N N79 1 0.89575100 0.89507000 0.65259300 1.0\n N N80 1 0.64892000 0.96545400 0.48341000 1.0\n N N81 1 0.55461200 0.94744200 0.19441500 1.0\n N N82 1 0.95943700 0.63978000 0.91906800 1.0\n N N83 1 0.18219600 0.77627500 0.89818300 1.0\n N N84 1 0.37743900 0.21525500 0.35841900 1.0\n N N85 1 0.95489700 0.88320700 0.91917600 1.0\n N N86 1 0.69082900 0.80020600 0.71937100 1.0\n N N87 1 0.15351000 0.05844400 0.85486900 1.0\n N N88 1 0.31316700 0.28082800 0.13780600 1.0\n N N89 1 0.44509000 0.47038500 0.92437400 1.0\n N N90 1 0.79875900 0.89716200 0.26873100 1.0\n N N91 1 0.91197400 0.10801700 0.12305900 1.0\n N N92 1 0.19424200 0.53243200 0.91626000 1.0\n N N93 1 0.61332600 0.18270000 0.05882500 1.0\n N N94 1 0.21952200 0.31239200 0.65417400 1.0\n N N95 1 0.78643500 0.44982400 0.53753000 1.0\n N N96 1 0.93520600 0.10393900 0.46770000 1.0\n N N97 1 0.43342100 0.73397600 0.00468800 1.0\n N N98 1 0.68469200 0.88966100 0.99275900 1.0\n N N99 1 0.24133400 0.98785000 0.61928700 1.0\n", "composition": {"N": 50.0, "Ta": 50.0}, "description": "", "elements": ["N", "Ta"], "formula": "TaN", "identifiers": {"materials_project_id": "mp-1244870"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.03000000000000025, "density": 12.931161847914135, "energy_above_hull": 0.4633129509333287, "formation_energy_per_atom": -0.8953931971083375, "is_stable": false, "ordering": "NM", "theoretical": true, 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[{"element": "N", "occu": 1.0}], "xyz": [9.934090394028999, 9.947908700941, 6.639238708608]}, {"abc": [0.64892, 0.965454, 0.48341], "label": "N", "properties": {"magmom": -0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [7.328427966064001, 10.626305729876, 4.883406683328]}, {"abc": [0.554612, 0.947442, 0.194415], "label": "N", "properties": {"magmom": -0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [6.372193888697, 10.427053512372, 1.8155869676079999]}, {"abc": [0.959437, 0.63978, 0.919068], "label": "N", "properties": {"magmom": -0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [10.447789941273998, 7.188238909023, 9.50870932532]}, {"abc": [0.182196, 0.776275, 0.898183], "label": "N", "properties": {"magmom": -0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [2.073561439154, 8.346275808546, 9.472196793488001]}, {"abc": [0.377439, 0.215255, 0.358419], "label": "N", "properties": {"magmom": 0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [4.095480154712, 2.435074235515, 3.711709633736]}, {"abc": [0.954897, 0.883207, 0.919176], "label": "N", "properties": {"magmom": -0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [10.501767649585, 9.813051475204999, 9.480094666]}, {"abc": [0.690829, 0.800206, 0.719371], "label": "N", "properties": {"magmom": -0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [7.651867206819001, 8.832885491655, 7.420370649952]}, {"abc": [0.15351, 0.058444, 0.854869], "label": "N", "properties": {"magmom": -0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [1.468831511741, 0.5939093707980001, 9.107197321736]}, {"abc": [0.313167, 0.280828, 0.137806], "label": "N", "properties": {"magmom": 0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [3.482984582216, 3.142048331229, 1.3576753626320002]}, {"abc": [0.44509, 0.470385, 0.924374], "label": "N", "properties": {"magmom": 0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [4.790878121067, 5.149850711372, 9.722420219128]}, {"abc": [0.798759, 0.897162, 0.268731], "label": "N", "properties": {"magmom": -0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [8.981934929475, 9.975519978429, 2.553611331984]}, {"abc": [0.911974, 0.108017, 0.123059], "label": "N", "properties": {"magmom": -0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [9.914029537184, 1.523461746348, 1.0641657818399999]}, {"abc": [0.194242, 0.532432, 0.91626], "label": "N", "properties": {"magmom": 0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [2.0961590588720003, 5.7179239389020005, 9.693637443887999]}, {"abc": [0.613326, 0.1827, 0.058825], "label": "N", "properties": {"magmom": -0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [6.720367293985, 2.214897280822, 0.44534878007200007]}, {"abc": [0.219522, 0.312392, 0.654174], "label": "N", "properties": {"magmom": -0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [2.3454229546339995, 3.384387220174, 6.908226154976]}, {"abc": [0.786435, 0.449824, 0.53753], "label": "N", "properties": {"magmom": -0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [8.588389638144, 5.1122793355209994, 5.492400698088]}, {"abc": [0.935206, 0.103939, 0.4677], "label": "N", "properties": {"magmom": -0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [10.074823333379, 1.448875303628, 4.74942575772]}, {"abc": [0.433421, 0.733976, 0.004688], "label": "N", "properties": {"magmom": -0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [5.01535760589, 8.096259397575, -0.15720775275999996]}, {"abc": [0.684692, 0.889661, 0.992759], "label": "N", "properties": {"magmom": -0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [7.552065264587999, 9.76385527611, 10.338392528384]}, {"abc": [0.241334, 0.98785, 0.619287], "label": "N", "properties": {"magmom": -0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [2.877898737981, 10.685816865674, 6.442948773512001]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Triclinic", "hall": "P 1", "number": 1, "point_group": "1", "symbol": "P1", "symprec": 0.1, "version": "2.7.0"}}} | |
| {"cif": "# generated using pymatgen\ndata_TaN\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 10.59164238\n_cell_length_b 10.62647480\n_cell_length_c 11.42441353\n_cell_angle_alpha 90.10641956\n_cell_angle_beta 92.03459442\n_cell_angle_gamma 89.97413194\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TaN\n_chemical_formula_sum 'Ta50 N50'\n_cell_volume 1285.02560575\n_cell_formula_units_Z 50\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ta Ta0 1 0.83210100 0.59591500 0.12150100 1.0\n Ta Ta1 1 0.22984300 0.86808100 0.06537800 1.0\n Ta Ta2 1 0.55922100 0.54916600 0.14485100 1.0\n Ta Ta3 1 0.06695500 0.81311400 0.26209900 1.0\n Ta Ta4 1 0.10325500 0.76703800 0.77584100 1.0\n Ta Ta5 1 0.11488300 0.49381500 0.22127100 1.0\n Ta Ta6 1 0.33616500 0.03634400 0.34591100 1.0\n Ta Ta7 1 0.19761400 0.18701700 0.14767200 1.0\n Ta Ta8 1 0.71474300 0.09764400 0.92334300 1.0\n Ta Ta9 1 0.93376500 0.07488700 0.40963000 1.0\n Ta Ta10 1 0.03858500 0.00452900 0.93191500 1.0\n Ta Ta11 1 0.13992000 0.88599100 0.50019900 1.0\n Ta Ta12 1 0.87021700 0.86161700 0.58052600 1.0\n Ta Ta13 1 0.47229000 0.20719800 0.79089300 1.0\n Ta Ta14 1 0.77704200 0.31262000 0.76043600 1.0\n Ta Ta15 1 0.38441500 0.30610500 0.31892000 1.0\n Ta Ta16 1 0.63965400 0.46202700 0.37283500 1.0\n Ta Ta17 1 0.74563400 0.86813000 0.12928100 1.0\n Ta Ta18 1 0.49312400 0.18094000 0.53348100 1.0\n Ta Ta19 1 0.01204300 0.30528200 0.99546700 1.0\n Ta Ta20 1 0.64089900 0.94683800 0.37175200 1.0\n Ta Ta21 1 0.26167400 0.47230700 0.00452300 1.0\n Ta Ta22 1 0.41989400 0.87583200 0.55155900 1.0\n Ta Ta23 1 0.57488100 0.73451700 0.97212000 1.0\n Ta Ta24 1 0.25786300 0.10424600 0.61436000 1.0\n Ta Ta25 1 0.74777500 0.33675000 0.03254800 1.0\n Ta Ta26 1 0.94994100 0.30176800 0.26001300 1.0\n Ta Ta27 1 0.30810600 0.68891400 0.37321200 1.0\n Ta Ta28 1 0.15795900 0.33880600 0.49024400 1.0\n Ta Ta29 1 0.49404300 0.02666100 0.04946700 1.0\n Ta Ta30 1 0.86338300 0.36562300 0.52624800 1.0\n Ta Ta31 1 0.77028500 0.58416500 0.84386400 1.0\n Ta Ta32 1 0.63345800 0.94311500 0.72745100 1.0\n Ta Ta33 1 0.44427600 0.79580100 0.19463000 1.0\n Ta Ta34 1 0.68165500 0.19926100 0.27907600 1.0\n Ta Ta35 1 0.43706300 0.48203200 0.53911700 1.0\n Ta Ta36 1 0.45824200 0.29464800 0.08362000 1.0\n Ta Ta37 1 0.82080700 0.71763200 0.34188500 1.0\n Ta Ta38 1 0.84043200 0.83866700 0.86421600 1.0\n Ta Ta39 1 0.70804400 0.62183300 0.57562000 1.0\n Ta Ta40 1 0.21602200 0.20463800 0.86776200 1.0\n Ta Ta41 1 0.00868600 0.48950400 0.76257700 1.0\n Ta Ta42 1 0.91954600 0.07752800 0.14658100 1.0\n Ta Ta43 1 0.51488100 0.45385600 0.90770200 1.0\n Ta Ta44 1 0.28553000 0.40763700 0.73406800 1.0\n Ta Ta45 1 0.39921000 0.65258800 0.73665100 1.0\n Ta Ta46 1 0.74226800 0.11329200 0.57482800 1.0\n Ta Ta47 1 0.14968200 0.60596000 0.55344400 1.0\n Ta Ta48 1 0.98512100 0.12179100 0.69358300 1.0\n Ta Ta49 1 0.35857900 0.92839500 0.81661600 1.0\n N N50 1 0.19362900 0.59368900 0.73339600 1.0\n N N51 1 0.80380100 0.48714600 0.67877500 1.0\n N N52 1 0.24561700 0.76741900 0.21864000 1.0\n N N53 1 0.06645800 0.12200400 0.26005800 1.0\n N N54 1 0.42284000 0.84414400 0.00364800 1.0\n N N55 1 0.01225200 0.18137300 0.86215100 1.0\n N N56 1 0.13380300 0.59567500 0.07563700 1.0\n N N57 1 0.21354000 0.50789900 0.39062700 1.0\n N N58 1 0.35515500 0.15093700 0.98164500 1.0\n N N59 1 0.00020600 0.25987400 0.43592200 1.0\n N N60 1 0.57242500 0.61263100 0.83582000 1.0\n N N61 1 0.53392400 0.03077200 0.86277800 1.0\n N N62 1 0.87725800 0.41366700 0.88763200 1.0\n N N63 1 0.32155200 0.00192600 0.16976800 1.0\n N N64 1 0.07537300 0.05028100 0.54810700 1.0\n N N65 1 0.04321300 0.75603600 0.60081300 1.0\n N N66 1 0.62662900 0.29080700 0.87364500 1.0\n N N67 1 0.54480900 0.59677800 0.62929100 1.0\n N N68 1 0.02168700 0.46770700 0.57551700 1.0\n N N69 1 0.71287600 0.58461100 0.25637900 1.0\n N N70 1 0.54858300 0.36753600 0.23439800 1.0\n N N71 1 0.98111700 0.63854100 0.26603400 1.0\n N N72 1 0.05285800 0.91828500 0.11013900 1.0\n N N73 1 0.92211700 0.42654300 0.12201900 1.0\n N N74 1 0.58334800 0.99458800 0.54666900 1.0\n N N75 1 0.34142700 0.67186200 0.55308300 1.0\n N N76 1 0.14641500 0.39926100 0.87442300 1.0\n N N77 1 0.48667100 0.82343100 0.72129600 1.0\n N N78 1 0.95907900 0.86465200 0.40653800 1.0\n N N79 1 0.97687100 0.93594100 0.75790000 1.0\n N N80 1 0.50406600 0.12959300 0.34445100 1.0\n N N81 1 0.58068300 0.93285700 0.19060100 1.0\n N N82 1 0.95792800 0.66086500 0.82548100 1.0\n N N83 1 0.19092000 0.89714900 0.89008500 1.0\n N N84 1 0.29131400 0.19852800 0.44976200 1.0\n N N85 1 0.84489800 0.97978000 0.99744000 1.0\n N N86 1 0.75544500 0.77400000 0.70485800 1.0\n N N87 1 0.26015000 0.90961700 0.65500500 1.0\n N N88 1 0.28836400 0.37117500 0.16368000 1.0\n N N89 1 0.43199500 0.31924800 0.64429200 1.0\n N N90 1 0.71958500 0.78952800 0.47415500 1.0\n N N91 1 0.79001300 0.02098700 0.26817000 1.0\n N N92 1 0.20187700 0.66544100 0.00842600 1.0\n N N93 1 0.62543700 0.17861500 0.08639100 1.0\n N N94 1 0.15242900 0.26129500 0.66482400 1.0\n N N95 1 0.78532000 0.34851100 0.35786900 1.0\n N N96 1 0.78022000 0.11660300 0.75241700 1.0\n N N97 1 0.44275400 0.61409700 0.26000100 1.0\n N N98 1 0.78252700 0.72049700 0.99536100 1.0\n N N99 1 0.44961100 0.85452200 0.37274200 1.0\n", "composition": {"N": 50.0, "Ta": 50.0}, "description": "", "elements": ["N", "Ta"], "formula": "TaN", "identifiers": {"materials_project_id": "mp-1244946"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.04389999999999983, "density": 12.59623525420767, "energy_above_hull": 0.5187522014333332, "formation_energy_per_atom": -0.8399539466083342, "is_stable": false, "ordering": "NM", "theoretical": true, "total_magnetization": 0.0195709, "volume": 1285.0256057529184}, "record_id": "mp-1244946", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 10.591642382078476, "alpha": 90.10641955614769, "b": 10.62647480440221, "beta": 92.03459441769685, "c": 11.424413526736897, "gamma": 89.9741319389116, "matrix": [[10.589784, 0.002048, -0.198391], [0.002477, 10.626465, -0.014221], [-0.191673, -0.005888, 11.422804]], "pbc": [true, true, true], "volume": 1285.0256057529184}, "properties": {}, "sites": [{"abc": [0.832101, 0.595915, 0.121501], "label": "Ta", "properties": {"magmom": 0.0}, "species": [{"element": "Ta", "occu": 1.0}], "xyz": [8.789957476466, 6.333458635434999, 1.2143262520979998]}, {"abc": [0.229843, 0.868081, 0.065378], "label": "Ta", "properties": {"magmom": -0.0}, "species": [{"element": "Ta", "occu": 1.0}], "xyz": [2.423606763155, 9.224718136464999, 0.688856317398]}, {"abc": [0.559221, 0.549166, 0.144851], "label": "Ta", "properties": {"magmom": 0.0}, "species": [{"element": "Ta", "occu": 1.0}], "xyz": [5.895625856722999, 5.835985680109999, 1.535850479107]}, {"abc": [0.066955, 0.813114, 0.262099], "label": "Ta", "properties": {"magmom": 0.0}, "species": [{"element": "Ta", "occu": 1.0}], "xyz": [0.660815769471, 8.639121346938001, 2.969058941997]}, {"abc": [0.103255, 0.767038, 0.775841], "label": "Ta", "properties": {"magmom": -0.0}, "species": [{"element": "Ta", "occu": 1.0}], "xyz": [0.9466403280529999, 8.146545775102, 8.830886768061]}, {"abc": [0.114883, 0.493815, 0.221271], "label": "Ta", "properties": {"magmom": 0.0}, "species": [{"element": "Ta", "occu": 1.0}], "xyz": [1.1753976586439998, 5.246440250710999, 2.497720967516]}, {"abc": [0.336165, 0.036344, 0.345911], "label": "Ta", "properties": {"magmom": -0.0}, "species": [{"element": "Ta", "occu": 1.0}], "xyz": [3.493702963345, 0.384859985912, 3.884064595905]}, {"abc": [0.197614, 0.187017, 0.147672], "label": "Ta", "properties": {"magmom": -0.0}, "species": [{"element": "Ta", "occu": 1.0}], "xyz": [2.0648480812290004, 1.9868648256409998, 1.644963904457]}, {"abc": [0.714743, 0.097644, 0.923343], "label": "Ta", "properties": {"magmom": -0.0}, "species": [{"element": "Ta", "occu": 1.0}], "xyz": [7.392235926861, 1.03363769854, 10.403978939935]}, {"abc": [0.933765, 0.074887, 0.40963], "label": "Ta", "properties": {"magmom": 0.0}, "species": [{"element": "Ta", "occu": 1.0}], "xyz": [9.810040140869, 0.7952845337349999, 4.4928076623779996]}, {"abc": [0.038585, 0.004529, 0.931915], "label": "Ta", "properties": {"magmom": -0.0}, "species": [{"element": "Ta", "occu": 1.0}], "xyz": [0.229995090178, 0.04271916654499999, 10.637363066016]}, {"abc": [0.13992, 0.885991, 0.500199], "label": "Ta", "properties": {"magmom": -0.0}, "species": [{"element": "Ta", "occu": 1.0}], "xyz": [1.3880425340599998, 9.412293736263, 5.6733165912649985]}, {"abc": [0.870217, 0.861617, 0.580526], "label": "Ta", 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| {"cif": "# generated using pymatgen\ndata_TaN\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 11.20511939\n_cell_length_b 11.07607143\n_cell_length_c 10.97716399\n_cell_angle_alpha 83.20487381\n_cell_angle_beta 89.76297525\n_cell_angle_gamma 92.44751551\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TaN\n_chemical_formula_sum 'Ta50 N50'\n_cell_volume 1351.49971992\n_cell_formula_units_Z 50\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ta Ta0 1 0.69866925 0.62835984 0.10080398 1.0\n Ta Ta1 1 0.23799851 0.86856551 0.12412367 1.0\n Ta Ta2 1 0.45257119 0.59582144 0.20631596 1.0\n Ta Ta3 1 0.97766619 0.88193151 0.21208537 1.0\n Ta Ta4 1 0.13948498 0.79391453 0.89605857 1.0\n Ta Ta5 1 0.98548462 0.58602130 0.07860418 1.0\n Ta Ta6 1 0.26667183 0.06483127 0.40409544 1.0\n Ta Ta7 1 0.27211171 0.15803562 0.11253399 1.0\n Ta Ta8 1 0.80865544 0.06861496 0.89160314 1.0\n Ta Ta9 1 0.89643024 0.97108314 0.43710097 1.0\n Ta Ta10 1 0.09126202 0.06968083 0.95663158 1.0\n Ta Ta11 1 0.09342334 0.78934866 0.46280811 1.0\n Ta Ta12 1 0.95805601 0.78379717 0.69859630 1.0\n Ta Ta13 1 0.45820912 0.49638828 0.75180173 1.0\n Ta Ta14 1 0.66928649 0.36309428 0.72458284 1.0\n Ta Ta15 1 0.27470639 0.33825313 0.28443710 1.0\n Ta Ta16 1 0.81069592 0.43015653 0.23383067 1.0\n Ta Ta17 1 0.60972731 0.87038632 0.98776712 1.0\n Ta Ta18 1 0.46168130 0.16515387 0.55760432 1.0\n Ta Ta19 1 0.07749914 0.34452022 0.10197494 1.0\n Ta Ta20 1 0.64000156 0.99508579 0.41751182 1.0\n Ta Ta21 1 0.24825720 0.56463938 0.04044463 1.0\n Ta Ta22 1 0.50405810 0.94324013 0.70890869 1.0\n Ta Ta23 1 0.36972703 0.72005267 0.83252317 1.0\n Ta Ta24 1 0.24314730 0.87577093 0.65184033 1.0\n Ta Ta25 1 0.84373243 0.34090405 0.98485964 1.0\n Ta Ta26 1 0.05604893 0.16637519 0.30947343 1.0\n Ta Ta27 1 0.20523273 0.64349490 0.29295440 1.0\n Ta Ta28 1 0.13394930 0.28367716 0.54318391 1.0\n Ta Ta29 1 0.48610517 0.02061033 0.18828269 1.0\n Ta Ta30 1 0.03168412 0.43591261 0.34639099 1.0\n Ta Ta31 1 0.79921816 0.61320867 0.83814199 1.0\n Ta Ta32 1 0.75194519 0.93908281 0.66445304 1.0\n Ta Ta33 1 0.64531541 0.74882532 0.32295311 1.0\n Ta Ta34 1 0.54219298 0.25221775 0.29696282 1.0\n Ta Ta35 1 0.39715673 0.41920596 0.49426900 1.0\n Ta Ta36 1 0.62144689 0.21176795 0.00749910 1.0\n Ta Ta37 1 0.89321595 0.66904333 0.32478501 1.0\n Ta Ta38 1 0.89449998 0.82903009 0.96633005 1.0\n Ta Ta39 1 0.60093011 0.70594053 0.65763392 1.0\n Ta Ta40 1 0.36698466 0.24816330 0.78766520 1.0\n Ta Ta41 1 0.94032514 0.30612675 0.71625749 1.0\n Ta Ta42 1 0.80517662 0.16616001 0.22820281 1.0\n Ta Ta43 1 0.44311769 0.39608412 0.03399168 1.0\n Ta Ta44 1 0.04504720 0.54125781 0.79063451 1.0\n Ta Ta45 1 0.41490338 0.74940993 0.46716558 1.0\n Ta Ta46 1 0.85149010 0.24433296 0.47515495 1.0\n Ta Ta47 1 0.17350201 0.55275397 0.55542212 1.0\n Ta Ta48 1 0.02968575 0.04330529 0.67164153 1.0\n Ta Ta49 1 0.32810976 0.99323582 0.88735919 1.0\n N N50 1 0.10124485 0.68763592 0.64444768 1.0\n N N51 1 0.79102909 0.33420590 0.60578989 1.0\n N N52 1 0.88602083 0.44675987 0.81183972 1.0\n N N53 1 0.26891174 0.35406087 0.08678528 1.0\n N N54 1 0.59271806 0.03356372 0.02949109 1.0\n N N55 1 0.97491188 0.15342862 0.82294264 1.0\n N N56 1 0.13818319 0.82037350 0.27906556 1.0\n N N57 1 0.13376228 0.50419265 0.19654822 1.0\n N N58 1 0.37178054 0.53833296 0.90243620 1.0\n N N59 1 0.09277166 0.09718194 0.49230822 1.0\n N N60 1 0.64655715 0.53676677 0.75495950 1.0\n N N61 1 0.46321823 0.21048059 0.12480012 1.0\n N N62 1 0.73650588 0.23991925 0.85042505 1.0\n N N63 1 0.30114987 0.00554593 0.24014598 1.0\n N N64 1 0.44862096 0.10466192 0.76628757 1.0\n N N65 1 0.04059593 0.60525038 0.41805050 1.0\n N N66 1 0.51023693 0.33086156 0.88069125 1.0\n N N67 1 0.41546350 0.78306447 0.65001992 1.0\n N N68 1 0.08957696 0.41260025 0.66991934 1.0\n N N69 1 0.37370963 0.22485644 0.39843120 1.0\n N N70 1 0.45949538 0.41927741 0.30631832 1.0\n N N71 1 0.73081347 0.58758223 0.28777081 1.0\n N N72 1 0.06617311 0.89291408 0.03727697 1.0\n N N73 1 0.81399149 0.50630809 0.03572583 1.0\n N N74 1 0.17366158 0.98414282 0.78832309 1.0\n N N75 1 0.34435641 0.54139881 0.61337391 1.0\n N N76 1 0.09848783 0.48721928 0.96009564 1.0\n N N77 1 0.66627535 0.98129935 0.81247220 1.0\n N N78 1 0.07384347 0.15296758 0.11192998 1.0\n N N79 1 0.25559287 0.17009092 0.91393920 1.0\n N N80 1 0.60635512 0.05323029 0.57507849 1.0\n N N81 1 0.57062871 0.75248825 0.14916318 1.0\n N N82 1 0.98040946 0.68833269 0.88851048 1.0\n N N83 1 0.32173945 0.70906682 0.13648326 1.0\n N N84 1 0.35442804 0.01398321 0.57204411 1.0\n N N85 1 0.89826031 0.93194435 0.79075820 1.0\n N N86 1 0.77606091 0.74930866 0.68723484 1.0\n N N87 1 0.46127617 0.85390543 0.89420440 1.0\n N N88 1 0.58370510 0.67771526 0.48889965 1.0\n N N89 1 0.52323910 0.35040091 0.62067381 1.0\n N N90 1 0.79234856 0.85470847 0.34309567 1.0\n N N91 1 0.64388747 0.09397993 0.24958571 1.0\n N N92 1 0.56614342 0.50906417 0.09044598 1.0\n N N93 1 0.80966955 0.15588340 0.05055635 1.0\n N N94 1 0.30334769 0.27149795 0.61436857 1.0\n N N95 1 0.72436534 0.29675131 0.34624689 1.0\n N N96 1 0.86264242 0.08391480 0.57882500 1.0\n N N97 1 0.36895767 0.60950543 0.37501769 1.0\n N N98 1 0.72535331 0.74042521 0.93882299 1.0\n N N99 1 0.50667247 0.88303948 0.35076101 1.0\n", "composition": {"N": 50.0, "Ta": 50.0}, "description": "", "elements": ["N", "Ta"], "formula": "TaN", "identifiers": {"materials_project_id": "mp-1244977"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 11.976683826964335, "energy_above_hull": 0.5043980246333319, "formation_energy_per_atom": -0.8543081234083365, "is_stable": false, "ordering": "NM", "theoretical": true, "total_magnetization": 5.7e-06, "volume": 1351.499719922654}, "record_id": "mp-1244977", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 11.20511938546787, "alpha": 83.2048738066738, "b": 11.076071433782666, "beta": 89.76297525184877, "c": 10.977163991707979, "gamma": 92.44751550794741, "matrix": [[11.20256773, -0.23711535, 0.03087083], [-0.24093746, 11.05403414, 0.65546684], [0.02903133, 0.65227841, 10.95772875]], "pbc": [true, true, true], "volume": 1351.4997199226543}, "properties": {}, "sites": [{"abc": [0.69866925, 0.62835984, 0.10080398], "label": "Ta", "properties": {"magmom": -0.0}, "species": [{"element": "Ta", "occu": 1.0}], "xyz": [7.6784206437863896, 6.845998179613023, 1.5380202081111078]}, {"abc": [0.23799851, 0.86856551, 0.12412367], "label": "Ta", "properties": {"magmom": 0.0}, "species": [{"element": "Ta", "occu": 1.0}], "xyz": [2.4605279353156586, 9.625682890479347, 1.9367766090296643]}, {"abc": [0.45257119, 0.59582144, 0.20631596], "label": "Ta", "properties": {"magmom": -0.0}, "species": [{"element": "Ta", "occu": 1.0}], "xyz": [4.932393330973583, 6.613494409333619, 2.665266771226287]}, {"abc": [0.97766619, 0.88193151, 0.21208537], "label": "Ta", "properties": {"magmom": -0.0}, "species": [{"element": "Ta", "occu": 1.0}], "xyz": [10.746038493257327, 9.655420067784597, 2.9322321830077533]}, {"abc": [0.13948498, 0.79391453, 0.89605857], "label": "Ta", "properties": {"magmom": 0.0}, "species": [{"element": "Ta", "occu": 1.0}], "xyz": [1.3973199574973998, 9.327363948316085, 10.343457419487205]}, {"abc": [0.98548462, 0.5860213, 0.07860418], "label": "Ta", "properties": {"magmom": 0.0}, "species": [{"element": "Ta", "occu": 1.0}], "xyz": [10.901045702784375, 6.295497735926019, 1.2758635409115016]}, {"abc": [0.26667183, 0.06483127, 0.40409544], "label": "Ta", "properties": {"magmom": 0.0}, "species": [{"element": "Ta", "occu": 1.0}], "xyz": [2.983520383805807, 0.9169978187054176, 4.478695349041705]}, {"abc": [0.27211171, 0.15803562, 0.11253399], "label": "Ta", "properties": {"magmom": -0.0}, "species": [{"element": "Ta", "occu": 1.0}], "xyz": [3.0135401719286996, 1.755812767528474, 1.3451043603644726]}, {"abc": [0.80865544, 0.06861496, 0.89160314], "label": "Ta", "properties": {"magmom": -0.0}, "species": [{"element": "Ta", "occu": 1.0}], "xyz": [9.068369847638927, 1.148300971179938, 9.839884056393016]}, {"abc": [0.89643024, 0.97108314, 0.43710097], "label": "Ta", "properties": {"magmom": 0.0}, "species": [{"element": "Ta", "occu": 1.0}], "xyz": [9.82103979612312, 10.806940337951273, 5.453820208320864]}, {"abc": [0.09126202, 0.06968083, 0.95663158], "label": "Ta", "properties": {"magmom": 0.0}, "species": [{"element": "Ta", "occu": 1.0}], "xyz": [1.0333525251231241, 1.372604773867717, 10.531000175077478]}, {"abc": [0.09342334, 0.78934866, 0.46280811], "label": "Ta", "properties": {"magmom": 0.0}, "species": [{"element": "Ta", "occu": 1.0}], "xyz": [0.8698335676861008, 9.00521466616689, 5.591601660555768]}, {"abc": [0.95805601, 0.78379717, 0.6985963], "label": "Ta", "properties": {"magmom": -0.0}, "species": [{"element": "Ta", "occu": 1.0}], "xyz": [10.56412242158565, 8.892630173680514, 8.198357799589655]}, {"abc": [0.45820912, 0.49638828, 0.75180173], "label": "Ta", "properties": {"magmom": -0.0}, "species": [{"element": "Ta", "occu": 1.0}], "xyz": [5.0353459740649305, 5.868828615033538, 8.57755078427334]}, {"abc": [0.66928649, 0.36309428, 0.72458284], "label": "Ta", "properties": {"magmom": -0.0}, "species": [{"element": "Ta", "occu": 1.0}], "xyz": [7.431279824975616, 4.327588209620582, 8.19843990741241]}, {"abc": [0.27470639, 0.33825313, 0.2844371], "label": "Ta", "properties": {"magmom": 0.0}, "species": [{"element": "Ta", "occu": 1.0}], "xyz": [3.0041766771738883, 3.8594567245027833, 3.3469787127434376]}, {"abc": [0.81069592, 0.43015653, 0.23383067], "label": "Ta", "properties": {"magmom": -0.0}, "species": [{"element": "Ta", "occu": 1.0}], "xyz": [8.985023545838938, 4.715259218986397, 2.869233252643241]}, {"abc": [0.60972731, 0.87038632, 0.98776712], "label": "Ta", "properties": {"magmom": 0.0}, "species": [{"element": "Ta", "occu": 1.0}], "xyz": [6.649479011170029, 10.121003558237637, 11.413016328011695]}, {"abc": [0.4616813, 0.16515387, 0.55760432], "label": "Ta", "properties": {"magmom": 0.0}, "species": [{"element": "Ta", "occu": 1.0}], "xyz": [5.148412274000825, 2.0798580535538984, 6.23258225859735]}, {"abc": [0.07749914, 0.34452022, 0.10197494], "label": "Ta", "properties": {"magmom": 0.0}, "species": [{"element": "Ta", "occu": 1.0}], "xyz": [0.7881420062761811, 3.8564780898175575, 1.345627774513116]}, {"abc": [0.64000156, 0.99508579, 0.41751182], "label": "Ta", "properties": {"magmom": -0.0}, "species": [{"element": "Ta", "occu": 1.0}], "xyz": [6.942028303906286, 11.120292047094733, 5.246984391137523]}, {"abc": [0.2482572, 0.56463938, 0.04044463], "label": "Ta", 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0.30947343], "label": "Ta", "properties": {"magmom": 0.0}, "species": [{"element": "Ta", "occu": 1.0}], "xyz": [0.5967903441059734, 2.0276898055125576, 3.5019095983055237]}, {"abc": [0.20523273, 0.6434949, 0.2929544], "label": "Ta", "properties": {"magmom": -0.0}, "species": [{"element": "Ta", "occu": 1.0}], "xyz": [2.1525963873702008, 7.255638593144985, 3.6382401246963814]}, {"abc": [0.1339493, 0.28367716, 0.54318391], "label": "Ta", "properties": {"magmom": 0.0}, "species": [{"element": "Ta", "occu": 1.0}], "xyz": [1.4479970025875757, 3.4583227133788705, 6.142138044858705]}, {"abc": [0.48610517, 0.02061033, 0.18828269], "label": "Ta", "properties": {"magmom": -0.0}, "species": [{"element": "Ta", "occu": 1.0}], "xyz": [5.446126387174879, 0.23537702759902962, 2.091666503281986]}, {"abc": [0.03168412, 0.43591261, 0.34639099], "label": "Ta", "properties": {"magmom": 0.0}, "species": [{"element": "Ta", "occu": 1.0}], "xyz": [0.2599720143697937, 5.0370234459887895, 4.082362885939035]}, {"abc": [0.79921816, 0.61320867, 0.83814199], "label": "Ta", "properties": {"magmom": -0.0}, "species": [{"element": "Ta", "occu": 1.0}], "xyz": [8.829883005744746, 7.135624603980674, 9.610743057540988]}, {"abc": [0.75194519, 0.93908281, 0.66445304], "label": "Ta", "properties": {"magmom": 0.0}, "species": [{"element": "Ta", "occu": 1.0}], "xyz": [8.216746648725401, 10.635764067570333, 7.919646993531728]}, {"abc": [0.64531541, 0.74882532, 0.32295311], "label": "Ta", "properties": {"magmom": -0.0}, "species": [{"element": "Ta", "occu": 1.0}], "xyz": [7.0581452754641685, 8.335181803969236, 4.049584166879791]}, {"abc": [0.54219298, 0.25221775, 0.29696282], "label": "Ta", "properties": {"magmom": -0.0}, "species": [{"element": "Ta", "occu": 1.0}], "xyz": [6.0218061027537715, 2.8531637770524587, 3.4360963492922583]}, {"abc": [0.39715673, 0.41920596, 0.494269], "label": "Ta", "properties": {"magmom": 0.0}, "species": [{"element": "Ta", "occu": 1.0}], "xyz": [4.362522034478832, 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"N", "occu": 1.0}], "xyz": [3.3506949531931354, 3.3299585685475455, 6.9194066409072486]}, {"abc": [0.72436534, 0.29675131, 0.34624689], "label": "N", "properties": {"magmom": 0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [8.053305283456469, 3.3343903415843994, 4.010951903851679]}, {"abc": [0.86264242, 0.0839148, 0.578825], "label": "N", "properties": {"magmom": 0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [9.660395977639949, 1.100606355376375, 6.42424120000259]}, {"abc": [0.36895767, 0.60950543, 0.37501769], "label": "N", "properties": {"magmom": -0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [3.9973078598318086, 6.894624247233219, 4.520242751144295]}, {"abc": [0.72535331, 0.74042521, 0.93882299], "label": "N", "properties": {"magmom": 0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [7.9746786940715975, 8.625067112671006, 10.795084100061947]}, {"abc": [0.50667247, 0.88303948, 0.35076101], "label": "N", "properties": {"magmom": 0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [5.473458431342916, 9.869802572721229, 4.43798850089393]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Triclinic", "hall": "P 1", "number": 1, "point_group": "1", "symbol": "P1", "symprec": 0.1, "version": "2.7.0"}}} | |
| {"cif": "# generated using pymatgen\ndata_TaN\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 10.59739624\n_cell_length_b 10.72753960\n_cell_length_c 11.28906667\n_cell_angle_alpha 91.51588300\n_cell_angle_beta 90.17307850\n_cell_angle_gamma 84.53434077\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TaN\n_chemical_formula_sum 'Ta50 N50'\n_cell_volume 1277.10389297\n_cell_formula_units_Z 50\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ta Ta0 1 0.69756200 0.74274500 0.12159600 1.0\n Ta Ta1 1 0.35231700 0.76354100 0.20294800 1.0\n Ta Ta2 1 0.46082800 0.43009800 0.35792400 1.0\n Ta Ta3 1 0.93186200 0.84746900 0.04158200 1.0\n Ta Ta4 1 0.20360000 0.81355500 0.94714600 1.0\n Ta Ta5 1 0.06433700 0.58247600 0.10179100 1.0\n Ta Ta6 1 0.33022300 0.95850400 0.47042800 1.0\n Ta Ta7 1 0.26991100 0.04969200 0.23472400 1.0\n Ta Ta8 1 0.69544600 0.15661200 0.68636500 1.0\n Ta Ta9 1 0.77278100 0.98506700 0.26233600 1.0\n Ta Ta10 1 0.03064800 0.08592400 0.87853500 1.0\n Ta Ta11 1 0.06565600 0.92554600 0.37231700 1.0\n Ta Ta12 1 0.86128800 0.63113800 0.62572600 1.0\n Ta Ta13 1 0.34205100 0.61907800 0.74813400 1.0\n Ta Ta14 1 0.80797100 0.33778000 0.90255600 1.0\n Ta Ta15 1 0.25667800 0.25224200 0.38442100 1.0\n Ta Ta16 1 0.71112200 0.48832400 0.30527400 1.0\n Ta Ta17 1 0.70275500 0.88195900 0.87438600 1.0\n Ta Ta18 1 0.40044000 0.17885400 0.62500400 1.0\n Ta Ta19 1 0.12255300 0.33909700 0.83914300 1.0\n Ta Ta20 1 0.52669800 0.10978400 0.38013000 1.0\n Ta Ta21 1 0.25780300 0.29875700 0.08181800 1.0\n Ta Ta22 1 0.51526100 0.82573300 0.68812400 1.0\n Ta Ta23 1 0.48067500 0.75677500 0.94959900 1.0\n Ta Ta24 1 0.23325800 0.88183900 0.68912700 1.0\n Ta Ta25 1 0.96646400 0.34286100 0.15284200 1.0\n Ta Ta26 1 0.00109100 0.07293200 0.16490700 1.0\n Ta Ta27 1 0.20857400 0.56451700 0.32460700 1.0\n Ta Ta28 1 0.26996200 0.43492500 0.57977200 1.0\n Ta Ta29 1 0.52933800 0.97381800 0.10657300 1.0\n Ta Ta30 1 0.97295900 0.44276600 0.43391900 1.0\n Ta Ta31 1 0.85162300 0.60404000 0.93963000 1.0\n Ta Ta32 1 0.70695900 0.94488100 0.51439800 1.0\n Ta Ta33 1 0.56995700 0.82498700 0.33794500 1.0\n Ta Ta34 1 0.53945800 0.24656600 0.15237500 1.0\n Ta Ta35 1 0.56870600 0.42799200 0.60503900 1.0\n Ta Ta36 1 0.56784500 0.16799500 0.89818700 1.0\n Ta Ta37 1 0.86958300 0.74028600 0.34582400 1.0\n Ta Ta38 1 0.90426100 0.91230300 0.69121300 1.0\n Ta Ta39 1 0.63371700 0.57587200 0.79857400 1.0\n Ta Ta40 1 0.41218700 0.37830500 0.82345500 1.0\n Ta Ta41 1 0.89526800 0.35345400 0.65581100 1.0\n Ta Ta42 1 0.78561300 0.09290800 0.01428300 1.0\n Ta Ta43 1 0.58040900 0.45702600 0.01486500 1.0\n Ta Ta44 1 0.07800600 0.60710300 0.77993700 1.0\n Ta Ta45 1 0.39904300 0.67043200 0.50640900 1.0\n Ta Ta46 1 0.79896500 0.21429600 0.41827800 1.0\n Ta Ta47 1 0.11081400 0.71400200 0.55094500 1.0\n Ta Ta48 1 0.07010700 0.10307800 0.58034800 1.0\n Ta Ta49 1 0.33179700 0.05602300 0.93788100 1.0\n N N50 1 0.82400500 0.77431200 0.52380900 1.0\n N N51 1 0.73004600 0.29932100 0.57957600 1.0\n N N52 1 0.95264500 0.45306900 0.81856500 1.0\n N N53 1 0.09116700 0.94636400 0.04733300 1.0\n N N54 1 0.88417900 0.95790500 0.87863400 1.0\n N N55 1 0.02503000 0.21148800 0.73569000 1.0\n N N56 1 0.06998700 0.71586800 0.37400200 1.0\n N N57 1 0.15669700 0.42137000 0.43745600 1.0\n N N58 1 0.45541600 0.55894000 0.89745800 1.0\n N N59 1 0.17321200 0.08540200 0.41157200 1.0\n N N60 1 0.78164000 0.69841400 0.78157500 1.0\n N N61 1 0.38832800 0.18199700 0.81199800 1.0\n N N62 1 0.85471300 0.45151300 0.04963900 1.0\n N N63 1 0.67496900 0.27118900 0.02547500 1.0\n N N64 1 0.42953000 0.34507100 0.01329200 1.0\n N N65 1 0.62336800 0.49505300 0.45003400 1.0\n N N66 1 0.86190200 0.35027100 0.31334500 1.0\n N N67 1 0.36532200 0.80173800 0.80782300 1.0\n N N68 1 0.23112300 0.46687700 0.77166700 1.0\n N N69 1 0.41815900 0.31246600 0.49482800 1.0\n N N70 1 0.13330100 0.21190200 0.20112800 1.0\n N N71 1 0.69409700 0.67437600 0.29183200 1.0\n N N72 1 0.21702500 0.65763000 0.15234100 1.0\n N N73 1 0.88721100 0.68013700 0.11854300 1.0\n N N74 1 0.19144900 0.96989300 0.84910000 1.0\n N N75 1 0.52126400 0.63509000 0.64928900 1.0\n N N76 1 0.12117200 0.42398100 0.01360300 1.0\n N N77 1 0.52008600 0.97420100 0.91022700 1.0\n N N78 1 0.24945000 0.88039900 0.31160800 1.0\n N N79 1 0.18028300 0.19167300 0.94723700 1.0\n N N80 1 0.56869600 0.09402000 0.55596000 1.0\n N N81 1 0.34954300 0.88638300 0.05451700 1.0\n N N82 1 0.03114100 0.70601200 0.93231000 1.0\n N N83 1 0.03869700 0.49077900 0.24918700 1.0\n N N84 1 0.25772400 0.05940200 0.62888000 1.0\n N N85 1 0.85295100 0.06500900 0.58638000 1.0\n N N86 1 0.69350600 0.93197800 0.70174900 1.0\n N N87 1 0.38475400 0.12842800 0.10965400 1.0\n N N88 1 0.51996200 0.84164600 0.50699200 1.0\n N N89 1 0.56894200 0.45197600 0.19275200 1.0\n N N90 1 0.95240600 0.88453300 0.22633200 1.0\n N N91 1 0.73333000 0.92245800 0.07710400 1.0\n N N92 1 0.31792900 0.37129900 0.24835000 1.0\n N N93 1 0.94136200 0.20388600 0.01332600 1.0\n N N94 1 0.61670800 0.35257000 0.80616700 1.0\n N N95 1 0.61635200 0.25933300 0.32824100 1.0\n N N96 1 0.92259400 0.08595700 0.33821000 1.0\n N N97 1 0.39890100 0.62256300 0.32661200 1.0\n N N98 1 0.65317200 0.63512100 0.97882100 1.0\n N N99 1 0.05961200 0.90669400 0.56659800 1.0\n", "composition": {"N": 50.0, "Ta": 50.0}, "description": "", "elements": ["N", "Ta"], "formula": "TaN", "identifiers": {"materials_project_id": "mp-1245149"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0365000000000002, "density": 12.674368097065669, "energy_above_hull": 0.5014809898333326, "formation_energy_per_atom": -0.8572251582083346, "is_stable": false, "ordering": "NM", "theoretical": true, 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[{"element": "N", "occu": 1.0}], "xyz": [6.248317226185999, 5.1055324928340005, 2.1023372017760003]}, {"abc": [0.952406, 0.884533, 0.226332], "label": "N", "properties": {"magmom": -0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [10.525842884318, 9.931062858311, 2.4129667259540004]}, {"abc": [0.73333, 0.922458, 0.077104], "label": "N", "properties": {"magmom": -0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [8.228301607494, 10.246915279336001, 0.7254300905960002]}, {"abc": [0.317929, 0.371299, 0.24835], "label": "N", "properties": {"magmom": -0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [3.549652066293, 4.105105907832001, 2.744809329526]}, {"abc": [0.941362, 0.203886, 0.013326], "label": "N", "properties": {"magmom": -0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [10.067446930095999, 2.66297246985, 0.10922813106000001]}, {"abc": [0.616708, 0.35257, 0.806167], "label": "N", "properties": {"magmom": -0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [6.694560487977, 3.977320716717, 9.040788513352]}, {"abc": [0.616352, 0.259333, 0.328241], "label": "N", "properties": {"magmom": -0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [6.650621149347001, 3.04631223661, 3.6596667139980004]}, {"abc": [0.922594, 0.085957, 0.33821], "label": "N", "properties": {"magmom": -0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [9.804291120452, 1.343499763537, 3.7942160132580005]}, {"abc": [0.398901, 0.622563, 0.326612], "label": "N", "properties": {"magmom": -0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [4.532818293163, 6.827443176866, 3.590162487454]}, {"abc": [0.653172, 0.635121, 0.978821], "label": "N", "properties": {"magmom": -0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [7.221056690491, 6.998711460110001, 10.947553551670001]}, {"abc": [0.059612, 0.906694, 0.566598], "label": "N", "properties": {"magmom": -0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [1.08174032567, 9.664433964488, 6.261167030564001]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Triclinic", "hall": "P 1", "number": 1, "point_group": "1", "symbol": "P1", "symprec": 0.1, "version": "2.7.0"}}} | |
| {"cif": "# generated using pymatgen\ndata_TaN\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 11.09207323\n_cell_length_b 10.63223837\n_cell_length_c 10.97325726\n_cell_angle_alpha 90.47321581\n_cell_angle_beta 91.80549763\n_cell_angle_gamma 87.44350961\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TaN\n_chemical_formula_sum 'Ta50 N50'\n_cell_volume 1292.15509624\n_cell_formula_units_Z 50\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ta Ta0 1 0.80374500 0.58912200 0.16848100 1.0\n Ta Ta1 1 0.19169900 0.79587600 0.19380700 1.0\n Ta Ta2 1 0.49868500 0.58633900 0.27825200 1.0\n Ta Ta3 1 0.90490500 0.83774700 0.07647900 1.0\n Ta Ta4 1 0.14645200 0.83624400 0.90327100 1.0\n Ta Ta5 1 0.05463900 0.55997600 0.08841800 1.0\n Ta Ta6 1 0.26275600 0.95131700 0.43796000 1.0\n Ta Ta7 1 0.25970600 0.04628600 0.16203500 1.0\n Ta Ta8 1 0.70581300 0.14620500 0.59562700 1.0\n Ta Ta9 1 0.78086400 0.98310900 0.30747500 1.0\n Ta Ta10 1 0.86231300 0.09337800 0.82313800 1.0\n Ta Ta11 1 0.89739300 0.92697800 0.53710200 1.0\n Ta Ta12 1 0.95294800 0.53583500 0.54168800 1.0\n Ta Ta13 1 0.32448400 0.68981600 0.78861500 1.0\n Ta Ta14 1 0.82479100 0.38077400 0.98117200 1.0\n Ta Ta15 1 0.40248500 0.26046700 0.36022900 1.0\n Ta Ta16 1 0.69825400 0.35405000 0.28696600 1.0\n Ta Ta17 1 0.63062500 0.87355600 0.95337800 1.0\n Ta Ta18 1 0.38585600 0.21437800 0.65880300 1.0\n Ta Ta19 1 0.10172300 0.27583300 0.86773200 1.0\n Ta Ta20 1 0.54177100 0.94658000 0.42423900 1.0\n Ta Ta21 1 0.23264500 0.33838700 0.08982500 1.0\n Ta Ta22 1 0.35230200 0.92275500 0.69265500 1.0\n Ta Ta23 1 0.40677100 0.74382300 0.03469300 1.0\n Ta Ta24 1 0.09160000 0.01967500 0.68127200 1.0\n Ta Ta25 1 0.02061800 0.17502100 0.10710500 1.0\n Ta Ta26 1 0.04186100 0.01351000 0.30711400 1.0\n Ta Ta27 1 0.24073900 0.57781500 0.32995300 1.0\n Ta Ta28 1 0.36943800 0.48438800 0.57123300 1.0\n Ta Ta29 1 0.62923300 0.81036700 0.20707600 1.0\n Ta Ta30 1 0.99232200 0.41036800 0.30152300 1.0\n Ta Ta31 1 0.83446300 0.56586300 0.79055300 1.0\n Ta Ta32 1 0.61399300 0.89469700 0.68978900 1.0\n Ta Ta33 1 0.69362300 0.67176000 0.46427400 1.0\n Ta Ta34 1 0.48151000 0.20825900 0.09259500 1.0\n Ta Ta35 1 0.67861200 0.42429100 0.58050900 1.0\n Ta Ta36 1 0.60009200 0.17970200 0.83018300 1.0\n Ta Ta37 1 0.96538900 0.70429100 0.34282400 1.0\n Ta Ta38 1 0.87822200 0.83306200 0.79844100 1.0\n Ta Ta39 1 0.57045700 0.63391500 0.78062000 1.0\n Ta Ta40 1 0.32550600 0.42572500 0.84555700 1.0\n Ta Ta41 1 0.93220800 0.30408800 0.66916000 1.0\n Ta Ta42 1 0.74185800 0.10088800 0.06672600 1.0\n Ta Ta43 1 0.56158300 0.45784200 0.99920900 1.0\n Ta Ta44 1 0.08476800 0.52891400 0.77276700 1.0\n Ta Ta45 1 0.45369500 0.74029300 0.53955100 1.0\n Ta Ta46 1 0.87617900 0.20751500 0.42075300 1.0\n Ta Ta47 1 0.17237700 0.69785700 0.56559700 1.0\n Ta Ta48 1 0.14204600 0.20493300 0.49185400 1.0\n Ta Ta49 1 0.33877800 0.08676300 0.90944900 1.0\n N N50 1 0.98117300 0.74565900 0.52804800 1.0\n N N51 1 0.55846300 0.27717300 0.64928800 1.0\n N N52 1 0.94797900 0.40488400 0.83001100 1.0\n N N53 1 0.90658700 0.01950500 0.15542900 1.0\n N N54 1 0.80523100 0.95226900 0.94496500 1.0\n N N55 1 0.99966100 0.34782000 0.49111700 1.0\n N N56 1 0.21837600 0.76801000 0.39440100 1.0\n N N57 1 0.39615800 0.46814200 0.37713400 1.0\n N N58 1 0.43943600 0.58421700 0.91115300 1.0\n N N59 1 0.01355100 0.96740700 0.84131300 1.0\n N N60 1 0.71398900 0.75287000 0.80279500 1.0\n N N61 1 0.25905800 0.07358400 0.59879800 1.0\n N N62 1 0.68453700 0.49243200 0.87058000 1.0\n N N63 1 0.76403000 0.24844600 0.75512100 1.0\n N N64 1 0.62395500 0.51091900 0.16398300 1.0\n N N65 1 0.64968800 0.50471300 0.40263500 1.0\n N N66 1 0.02715200 0.21210100 0.29942600 1.0\n N N67 1 0.28303200 0.89797700 0.03302800 1.0\n N N68 1 0.24245900 0.54063000 0.68692500 1.0\n N N69 1 0.29198900 0.31094400 0.51697700 1.0\n N N70 1 0.31823400 0.21580000 0.21176900 1.0\n N N71 1 0.78134300 0.74644400 0.31767400 1.0\n N N72 1 0.08062200 0.74110200 0.04176300 1.0\n N N73 1 0.88606000 0.55882300 0.00578600 1.0\n N N74 1 0.27795300 0.23649900 0.80573000 1.0\n N N75 1 0.53912100 0.55842800 0.60566900 1.0\n N N76 1 0.05092100 0.35616100 0.03864800 1.0\n N N77 1 0.56255800 0.05491100 0.98968300 1.0\n N N78 1 0.18601400 0.83103300 0.71380300 1.0\n N N79 1 0.17807000 0.14748300 0.00999800 1.0\n N N80 1 0.70016900 0.27501500 0.46243500 1.0\n N N81 1 0.43954100 0.09884500 0.44513700 1.0\n N N82 1 0.99007800 0.68676100 0.80442800 1.0\n N N83 1 0.84109500 0.39034000 0.17777600 1.0\n N N84 1 0.15904700 0.44760700 0.22560800 1.0\n N N85 1 0.90022000 0.11176100 0.60972000 1.0\n N N86 1 0.47655100 0.05533800 0.74863900 1.0\n N N87 1 0.39853400 0.36983000 0.02153100 1.0\n N N88 1 0.52767800 0.75684300 0.36005800 1.0\n N N89 1 0.65001400 0.27571800 0.00852600 1.0\n N N90 1 0.01469900 0.83821800 0.23973100 1.0\n N N91 1 0.74219000 0.75229000 0.07316200 1.0\n N N92 1 0.54118800 0.27436300 0.25430500 1.0\n N N93 1 0.88415300 0.19275500 0.97916200 1.0\n N N94 1 0.78268700 0.59666300 0.60814800 1.0\n N N95 1 0.75557200 0.16231800 0.26318600 1.0\n N N96 1 0.70616200 0.96744500 0.50875000 1.0\n N N97 1 0.33908500 0.66049300 0.18886000 1.0\n N N98 1 0.48086500 0.81464000 0.83754000 1.0\n N N99 1 0.07756000 0.00253400 0.49047700 1.0\n", "composition": {"N": 50.0, "Ta": 50.0}, "description": "", "elements": ["N", "Ta"], "formula": "TaN", "identifiers": {"materials_project_id": "mp-1245175"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0034000000000000696, "density": 12.526735284981696, "energy_above_hull": 0.5160936390333326, "formation_energy_per_atom": -0.8426125090083361, "is_stable": false, "ordering": "NM", "theoretical": true, 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"species": [{"element": "N", "occu": 1.0}], "xyz": [1.8349963709589998, 4.78497215007, 2.430186448542]}, {"abc": [0.90022, 0.111761, 0.60972], "label": "N", "properties": {"magmom": 0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [9.907059493435998, 1.374247985136, 6.523927885321001]}, {"abc": [0.476551, 0.055338, 0.748639], "label": "N", "properties": {"magmom": 0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [5.172437738644, 0.6661462037170001, 8.126323576623001]}, {"abc": [0.398534, 0.36983, 0.021531], "label": "N", "properties": {"magmom": -0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [4.505558022639, 4.025601621631, 0.15094250843]}, {"abc": [0.527678, 0.756843, 0.360058], "label": "N", "properties": {"magmom": 0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [5.97534618674, 8.153841229958001, 3.827679388081]}, {"abc": [0.650014, 0.275718, 0.008526], "label": "N", "properties": {"magmom": 0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [7.273193637592, 3.0861968675140004, -0.03343166631200001]}, {"abc": [0.014699, 0.838218, 0.239731], "label": "N", "properties": {"magmom": -0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [0.32737119621200006, 8.901616714049, 2.5965954266830003]}, {"abc": [0.74219, 0.75229, 0.073162], "label": "N", "properties": {"magmom": 0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [8.400679279708001, 8.170828346166001, 0.641528059996]}, {"abc": [0.541188, 0.274363, 0.254305], "label": "N", "properties": {"magmom": -0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [6.025137664343, 3.0337562688490003, 2.682823839497]}, {"abc": [0.884153, 0.192755, 0.979162], "label": "N", "properties": {"magmom": 0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [9.686942958423002, 2.2133674338520004, 10.577284947759999]}, {"abc": [0.782687, 0.596663, 0.608148], "label": "N", "properties": {"magmom": 0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [8.722378929195001, 6.500340663826002, 6.509822210078]}, {"abc": [0.755572, 0.162318, 0.263186], "label": "N", "properties": {"magmom": -0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [8.373421819882, 1.89377479873, 2.7459082089019997]}, {"abc": [0.706162, 0.967445, 0.50875], "label": "N", "properties": {"magmom": 0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [7.98090559202, 10.427995509474, 5.419244626671]}, {"abc": [0.339085, 0.660493, 0.18886], "label": "N", "properties": {"magmom": -0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [3.8893234173930002, 7.092782903318, 1.9867628476980002]}, {"abc": [0.480865, 0.81464, 0.83754], "label": "N", "properties": {"magmom": -0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [5.390610309125, 8.733769682790001, 9.072820619005]}, {"abc": [0.07756, 0.002534, 0.490477], "label": "N", "properties": {"magmom": 0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [0.7786656733670001, 0.021715987845000003, 5.36742802818]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Triclinic", "hall": "P 1", "number": 1, "point_group": "1", "symbol": "P1", "symprec": 0.1, "version": "2.7.0"}}} | |
| {"cif": "# generated using pymatgen\ndata_TaN2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.11547879\n_cell_length_b 3.11547879\n_cell_length_c 3.79377000\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 120.00001668\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TaN2\n_chemical_formula_sum 'Ta1 N2'\n_cell_volume 31.88975284\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ta Ta0 1 0.66666700 0.33333300 0.50000000 1.0\n N N1 1 0.00000000 0.00000000 0.81563600 1.0\n N N2 1 0.00000000 0.00000000 0.18436400 1.0\n", "composition": {"N": 2.0, "Ta": 1.0}, "description": "", "elements": ["N", "Ta"], "formula": "TaN2", "identifiers": {"materials_project_id": "mp-1008762"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 10.880873585434415, "energy_above_hull": 0.44857170222222464, "formation_energy_per_atom": -0.6951922323055536, "is_stable": false, "ordering": "NM", "theoretical": true, "total_magnetization": 0.1466228, "volume": 31.889752840803535}, "record_id": "mp-1008762", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 3.1154787855443664, "alpha": 90.0, "b": 3.1154787855443664, "beta": 90.0, "c": 3.79377, "gamma": 120.00001668160766, "matrix": [[1.557739, -2.698084, 0.0], [1.557739, 2.698084, 0.0], [0.0, 0.0, 3.79377]], "pbc": [true, true, true], "volume": 31.889752840803535}, "properties": {}, "sites": [{"abc": [0.666667, 0.333333, 0.5], "label": "Ta", "properties": {"magmom": 0.09}, "species": [{"element": "Ta", "occu": 1.0}], "xyz": [1.557739, -0.899363132056, 1.896885]}, {"abc": [0.0, 0.0, 0.815636], "label": "N", "properties": {"magmom": 0.005}, "species": [{"element": "N", "occu": 1.0}], "xyz": [0.0, 0.0, 3.09433538772]}, {"abc": [0.0, 0.0, 0.184364], "label": "N", "properties": {"magmom": 0.006}, "species": [{"element": "N", "occu": 1.0}], "xyz": [0.0, 0.0, 0.6994346122799999]}], "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_TaN2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.45762738\n_cell_length_b 5.45762769\n_cell_length_c 2.78184721\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 119.99995283\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TaN2\n_chemical_formula_sum 'Ta2 N4'\n_cell_volume 71.75825982\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ta Ta0 1 0.66666670 0.33333333 0.50000000 1.0\n Ta Ta1 1 0.33333330 0.66666667 0.50000000 1.0\n N N2 1 0.00000000 0.00000000 0.00000000 1.0\n N N3 1 0.50000000 0.50000000 0.00000000 1.0\n N N4 1 0.50000000 0.00000000 0.00000000 1.0\n N N5 1 0.00000000 0.50000000 0.00000000 1.0\n", "composition": {"N": 4.0, "Ta": 2.0}, "description": "", "elements": ["N", "Ta"], "formula": "TaN2", "identifiers": {"materials_project_id": "mp-1019271"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 9.671036343239495, "energy_above_hull": 0.9762219445833331, "formation_energy_per_atom": -0.167541989944444, "is_stable": false, "ordering": "FM", "theoretical": true, "total_magnetization": 2.5608507, "volume": 71.7582598216772}, "record_id": "mp-1019271", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 5.457627383616511, "alpha": 90.0, "b": 5.4576276945011575, "beta": 90.0, "c": 2.78184721, "gamma": 119.99995283250392, "matrix": [[2.72881556, -4.72644288, 0.0], [2.72881587, 4.72644306, 0.0], [-0.0, 0.0, 2.78184721]], "pbc": [true, true, true], "volume": 71.7582598216772}, "properties": {}, "sites": [{"abc": [0.6666667, 0.33333333, 0.5], "label": "Ta", "properties": {"magmom": 0.041}, "species": [{"element": "Ta", "occu": 1.0}], "xyz": [2.728815745197799, -1.5754810733029054, 1.390923605]}, {"abc": [0.3333333, 0.66666667, 0.5], "label": "Ta", "properties": {"magmom": 0.041}, "species": [{"element": "Ta", "occu": 1.0}], "xyz": [2.728815684802201, 1.5754812533029066, 1.390923605]}, {"abc": [0.0, 0.0, 0.0], "label": "N", "properties": {"magmom": -1.768}, "species": [{"element": "N", "occu": 1.0}], "xyz": [0.0, 0.0, 0.0]}, {"abc": [0.5, 0.5, 0.0], "label": "N", "properties": {"magmom": -0.057}, "species": [{"element": "N", "occu": 1.0}], "xyz": [2.728815715, 9.000000034120603e-08, 0.0]}, {"abc": [0.5, 0.0, 0.0], "label": "N", "properties": {"magmom": -0.057}, "species": [{"element": "N", "occu": 1.0}], "xyz": [1.36440778, -2.36322144, 0.0]}, {"abc": [0.0, 0.5, 0.0], "label": "N", "properties": {"magmom": -0.057}, "species": [{"element": "N", "occu": 1.0}], "xyz": [1.364407935, 2.36322153, 0.0]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Hexagonal", "hall": "-P 6 2", "number": 191, "point_group": "6/mmm", "symbol": "P6/mmm", "symprec": 0.1, "version": "2.7.0"}}} | |
| {"cif": "# generated using pymatgen\ndata_TaN2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.07015815\n_cell_length_b 3.07015815\n_cell_length_c 7.76989300\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 120.00000333\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TaN2\n_chemical_formula_sum 'Ta2 N4'\n_cell_volume 63.42597491\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ta Ta0 1 0.66666700 0.33333300 0.25000000 1.0\n Ta Ta1 1 0.33333300 0.66666700 0.75000000 1.0\n N N2 1 0.00000000 0.00000000 0.40921600 1.0\n N N3 1 0.00000000 0.00000000 0.59078400 1.0\n N N4 1 0.00000000 0.00000000 0.90921600 1.0\n N N5 1 0.00000000 0.00000000 0.09078400 1.0\n", "composition": {"N": 4.0, "Ta": 2.0}, "description": "", "elements": ["N", "Ta"], "formula": "TaN2", "identifiers": {"materials_project_id": "mp-1019272"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 10.941522612607766, "energy_above_hull": 0.43831693722222553, "formation_energy_per_atom": -0.7054469973055527, "is_stable": false, "ordering": "FM", "theoretical": true, "total_magnetization": 0.8232742, "volume": 63.42597490621668}, "record_id": "mp-1019272", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 3.070158154471199, "alpha": 90.0, "b": 3.070158154471199, "beta": 90.0, "c": 7.769893, "gamma": 120.0000033287315, "matrix": [[1.535079, -2.658835, 0.0], [1.535079, 2.658835, 0.0], [0.0, 0.0, 7.769893]], "pbc": [true, true, true], "volume": 63.42597490621668}, "properties": {}, "sites": [{"abc": [0.666667, 0.333333, 0.25], "label": "Ta", "properties": {"magmom": 0.265}, "species": [{"element": "Ta", "occu": 1.0}], "xyz": [1.535079, -0.8862801058900001, 1.94247325]}, {"abc": [0.333333, 0.666667, 0.75], "label": "Ta", "properties": {"magmom": 0.265}, "species": [{"element": "Ta", "occu": 1.0}], "xyz": [1.535079, 0.8862801058900001, 5.82741975]}, {"abc": [0.0, 0.0, 0.409216], "label": "N", "properties": {"magmom": 0.013}, "species": [{"element": "N", "occu": 1.0}], "xyz": [0.0, 0.0, 3.179564533888]}, {"abc": [0.0, 0.0, 0.590784], "label": "N", "properties": {"magmom": 0.013}, "species": [{"element": "N", "occu": 1.0}], "xyz": [0.0, 0.0, 4.590328466112]}, {"abc": [0.0, 0.0, 0.909216], "label": "N", "properties": {"magmom": 0.013}, "species": [{"element": "N", "occu": 1.0}], "xyz": [0.0, 0.0, 7.0645110338879995]}, {"abc": [0.0, 0.0, 0.090784], "label": "N", "properties": {"magmom": 0.013}, "species": [{"element": "N", "occu": 1.0}], "xyz": [0.0, 0.0, 0.705381966112]}], "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_TaN2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.12884500\n_cell_length_b 5.12884500\n_cell_length_c 5.12884500\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 TaN2\n_chemical_formula_sum 'Ta4 N8'\n_cell_volume 134.91452947\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ta Ta0 1 0.50000000 0.50000000 0.00000000 1.0\n Ta Ta1 1 0.50000000 0.00000000 0.50000000 1.0\n Ta Ta2 1 0.00000000 0.50000000 0.50000000 1.0\n Ta Ta3 1 0.00000000 0.00000000 0.00000000 1.0\n N N4 1 0.14383000 0.85617000 0.35617000 1.0\n N N5 1 0.85617000 0.35617000 0.14383000 1.0\n N N6 1 0.35617000 0.14383000 0.85617000 1.0\n N N7 1 0.64383000 0.64383000 0.64383000 1.0\n N N8 1 0.85617000 0.14383000 0.64383000 1.0\n N N9 1 0.14383000 0.64383000 0.85617000 1.0\n N N10 1 0.64383000 0.85617000 0.14383000 1.0\n N N11 1 0.35617000 0.35617000 0.35617000 1.0\n", "composition": {"N": 8.0, "Ta": 4.0}, "description": "", "elements": ["N", "Ta"], "formula": "TaN2", "identifiers": {"materials_project_id": "mp-1102114"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 10.28765013503265, "energy_above_hull": 0.7647210297222244, "formation_energy_per_atom": -0.37904290480555386, "is_stable": false, "ordering": "NM", "theoretical": true, "total_magnetization": 1.5636317, "volume": 134.91452947060395}, "record_id": "mp-1102114", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 5.128845, "alpha": 90.0, "b": 5.128845, "beta": 90.0, "c": 5.128845, "gamma": 90.0, "matrix": [[5.128845, 0.0, 0.0], [0.0, 5.128845, 0.0], [0.0, 0.0, 5.128845]], "pbc": [true, true, true], "volume": 134.91452947060395}, "properties": {}, "sites": [{"abc": [0.5, 0.5, 0.0], "label": "Ta", "properties": {"magmom": 0.015}, "species": [{"element": "Ta", "occu": 1.0}], "xyz": [2.5644225, 2.5644225, 0.0]}, {"abc": [0.5, 0.0, 0.5], "label": "Ta", "properties": {"magmom": 0.015}, "species": [{"element": "Ta", "occu": 1.0}], "xyz": [2.5644225, 0.0, 2.5644225]}, {"abc": [0.0, 0.5, 0.5], "label": "Ta", "properties": {"magmom": 0.015}, "species": [{"element": "Ta", "occu": 1.0}], "xyz": [0.0, 2.5644225, 2.5644225]}, {"abc": [0.0, 0.0, 0.0], "label": "Ta", "properties": {"magmom": 0.015}, "species": [{"element": "Ta", "occu": 1.0}], "xyz": [0.0, 0.0, 0.0]}, {"abc": [0.14383, 0.85617, 0.35617], "label": "N", "properties": {"magmom": 0.138}, "species": [{"element": "N", "occu": 1.0}], "xyz": [0.7376817763500001, 4.3911632236500004, 1.82674072365]}, {"abc": [0.85617, 0.35617, 0.14383], "label": "N", "properties": {"magmom": 0.138}, "species": [{"element": "N", "occu": 1.0}], "xyz": [4.3911632236500004, 1.82674072365, 0.7376817763500001]}, {"abc": [0.35617, 0.14383, 0.85617], "label": "N", "properties": {"magmom": 0.138}, "species": [{"element": "N", "occu": 1.0}], "xyz": [1.82674072365, 0.7376817763500001, 4.3911632236500004]}, {"abc": [0.64383, 0.64383, 0.64383], "label": "N", "properties": {"magmom": 0.138}, "species": [{"element": "N", "occu": 1.0}], "xyz": [3.30210427635, 3.30210427635, 3.30210427635]}, {"abc": [0.85617, 0.14383, 0.64383], "label": "N", "properties": {"magmom": 0.138}, "species": [{"element": "N", "occu": 1.0}], "xyz": [4.3911632236500004, 0.7376817763500001, 3.30210427635]}, {"abc": [0.14383, 0.64383, 0.85617], "label": "N", "properties": {"magmom": 0.138}, "species": [{"element": "N", "occu": 1.0}], "xyz": [0.7376817763500001, 3.30210427635, 4.3911632236500004]}, {"abc": [0.64383, 0.85617, 0.14383], "label": "N", "properties": {"magmom": 0.138}, "species": [{"element": "N", "occu": 1.0}], "xyz": [3.30210427635, 4.3911632236500004, 0.7376817763500001]}, {"abc": [0.35617, 0.35617, 0.35617], "label": "N", "properties": {"magmom": 0.138}, "species": [{"element": "N", "occu": 1.0}], "xyz": [1.82674072365, 1.82674072365, 1.82674072365]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Cubic", "hall": "-P 2ac 2ab 3", "number": 205, "point_group": "m-3", "symbol": "Pa-3", "symprec": 0.1, "version": "2.7.0"}}} | |
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- 233 kB
- Xet hash:
- 76f243cfa2f40b1d94a65d1bd55d2a06e6eef94a67fa3e645d33b91333a5c21d
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