raw/materials_project/materials_project-part-128.jsonl

{"cif": "# generated using pymatgen\ndata_Ti19N25\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   3.04732500\n_cell_length_b   3.04732537\n_cell_length_c   74.87311223\n_cell_angle_alpha   59.41951096\n_cell_angle_beta   59.41951351\n_cell_angle_gamma   59.99999314\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   Ti19N25\n_chemical_formula_sum   'Ti19 N25'\n_cell_volume   487.28347643\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  Ti  Ti0  1  0.01749600  0.01749600  0.03790100  1.0\n  Ti  Ti1  1  0.98070600  0.98070600  0.08231500  1.0\n  Ti  Ti2  1  0.99895200  0.99895200  0.16012600  1.0\n  Ti  Ti3  1  0.00000000  0.00000000  0.24000000  1.0\n  Ti  Ti4  1  0.00104800  0.00104800  0.31987400  1.0\n  Ti  Ti5  1  0.01929400  0.01929400  0.39768500  1.0\n  Ti  Ti6  1  0.98250400  0.98250400  0.44209900  1.0\n  Ti  Ti7  1  0.04012200  0.04012200  0.51518500  1.0\n  Ti  Ti8  1  0.00683300  0.00683300  0.55918000  1.0\n  Ti  Ti9  1  0.00143100  0.00143100  0.59982800  1.0\n  Ti  Ti10  1  0.00097500  0.00097500  0.63988300  1.0\n  Ti  Ti11  1  0.00099700  0.00099700  0.67988000  1.0\n  Ti  Ti12  1  0.99912900  0.99912900  0.72010400  1.0\n  Ti  Ti13  1  0.00087100  0.00087100  0.75989600  1.0\n  Ti  Ti14  1  0.99900300  0.99900300  0.80012000  1.0\n  Ti  Ti15  1  0.99902500  0.99902500  0.84011700  1.0\n  Ti  Ti16  1  0.99856900  0.99856900  0.88017200  1.0\n  Ti  Ti17  1  0.99316700  0.99316700  0.92082000  1.0\n  Ti  Ti18  1  0.95987800  0.95987800  0.96481500  1.0\n  N  N19  1  0.46637700  0.46637700  0.02403500  1.0\n  N  N20  1  0.49915200  0.49915200  0.06010200  1.0\n  N  N21  1  0.53199800  0.53199800  0.09616000  1.0\n  N  N22  1  0.46445500  0.46445500  0.14426500  1.0\n  N  N23  1  0.53264200  0.53264200  0.17608300  1.0\n  N  N24  1  0.46638300  0.46638300  0.22403400  1.0\n  N  N25  1  0.53361700  0.53361700  0.25596600  1.0\n  N  N26  1  0.46735800  0.46735800  0.30391700  1.0\n  N  N27  1  0.53554500  0.53554500  0.33573500  1.0\n  N  N28  1  0.46800200  0.46800200  0.38384000  1.0\n  N  N29  1  0.50084800  0.50084800  0.41989800  1.0\n  N  N30  1  0.53362300  0.53362300  0.45596500  1.0\n  N  N31  1  0.47280100  0.47280100  0.50326400  1.0\n  N  N32  1  0.49207200  0.49207200  0.54095100  1.0\n  N  N33  1  0.50289100  0.50289100  0.57965300  1.0\n  N  N34  1  0.50044600  0.50044600  0.61994600  1.0\n  N  N35  1  0.50044700  0.50044700  0.65994600  1.0\n  N  N36  1  0.50019900  0.50019900  0.69997600  1.0\n  N  N37  1  0.50000000  0.50000000  0.74000000  1.0\n  N  N38  1  0.49980100  0.49980100  0.78002400  1.0\n  N  N39  1  0.49955300  0.49955300  0.82005400  1.0\n  N  N40  1  0.49955400  0.49955400  0.86005400  1.0\n  N  N41  1  0.49710900  0.49710900  0.90034700  1.0\n  N  N42  1  0.50792800  0.50792800  0.93904900  1.0\n  N  N43  1  0.52719900  0.52719900  0.97673600  1.0\n", "composition": {"N": 25.0, "Ti": 19.0}, "description": "", "elements": ["N", "Ti"], "formula": "Ti19N25", "identifiers": {"materials_project_id": "mp-32584"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 4.292536817305639, "energy_above_hull": 0.3686094847727279, "formation_energy_per_atom": -1.3091486230208318, "is_stable": false, "ordering": "NM", "theoretical": true, "total_magnetization": 1.1227397, "volume": 487.2834764308068}, "record_id": "mp-32584", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 3.047325, "alpha": 59.41951095833879, "b": 3.0473253681367862, "beta": 59.41951350692746, "c": 74.87311222923904, "gamma": 59.99999314091373, "matrix": [[3.047325, 0.0, 0.0], [1.523663, 2.639061, 0.0], [38.091564, 21.992175, 60.591748]], "pbc": [true, true, true], "volume": 487.2834764308068}, "properties": {}, "sites": [{"abc": [0.017496, 0.017496, 0.037901], "label": "Ti", "properties": {"magmom": -0.011}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [1.523682373212, 0.879698435931, 2.296487840948]}, {"abc": [0.980706, 0.980706, 0.082315], "label": "Ti", "properties": {"magmom": -0.01}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [7.6183024481879995, 4.398428842191, 4.9876097366200005]}, {"abc": [0.998952, 0.998952, 0.160126], "label": "Ti", "properties": {"magmom": 0.014}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [10.66564738164, 6.157814278122, 9.702314240248]}, {"abc": [0.0, 0.0, 0.24], "label": "Ti", "properties": {"magmom": 0.008}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [9.14197536, 5.278122, 14.54201952]}, {"abc": [0.001048, 0.001048, 0.319874], "label": "Ti", "properties": {"magmom": 0.014}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [12.189291338359999, 7.037490721877999, 19.381724799752]}, {"abc": [0.019294, 0.019294, 0.397685], "label": "Ti", "properties": {"magmom": -0.01}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [15.236636271812, 8.796876157809, 24.096429303380003]}, {"abc": [0.982504, 0.982504, 0.442099], "label": "Ti", "properties": {"magmom": -0.011}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [21.331256346788003, 12.315606564069, 26.787551199052004]}, {"abc": [0.040122, 0.040122, 0.515185], "label": "Ti", "properties": {"magmom": 0.001}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [19.807599579876, 11.435923082817, 31.21595969338]}, {"abc": [0.006833, 0.006833, 0.55918], "label": "Ti", "properties": {"magmom": 0.009}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [21.331274318524, 12.315617120313, 33.88169364664]}, {"abc": [0.001431, 0.001431, 0.599828], "label": "Ti", "properties": {"magmom": -0.009}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [22.854927734820002, 13.195298842191, 36.344627019344]}, {"abc": [0.000975, 0.000975, 0.639883], "label": "Ti", "properties": {"magmom": -0.01}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [24.378600960312, 14.074991999999998, 38.771629485484]}, {"abc": [0.000997, 0.000997, 0.67988], "label": "Ti", "properties": {"magmom": -0.003}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [25.902249807356, 14.954671082817, 41.195117630240006]}, {"abc": [0.999129, 0.999129, 0.720104], "label": "Ti", "properties": {"magmom": -0.018}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [31.996894272108, 18.473415564069, 43.632360101792]}, {"abc": [0.000871, 0.000871, 0.759896], "label": "Ti", "properties": {"magmom": -0.018}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [28.949608447892, 16.714064435931, 46.043426938208]}, {"abc": [0.999003, 0.999003, 0.80012], "label": "Ti", "properties": {"magmom": -0.003}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [35.044252912644, 20.232808917183, 48.480669409760004]}, {"abc": [0.999025, 0.999025, 0.840117], "label": "Ti", "properties": {"magmom": -0.01}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [36.567901759688, 21.112488, 50.904157554516004]}, {"abc": [0.998569, 0.998569, 0.880172], "label": "Ti", "properties": {"magmom": -0.009}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [38.091574985179996, 21.992181157808997, 53.331160020656]}, {"abc": [0.993167, 0.993167, 0.92082], "label": "Ti", "properties": {"magmom": 0.009}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [39.615228401475996, 22.871862879686997, 55.79409339336]}, {"abc": [0.959878, 0.959878, 0.964815], "label": "Ti", "properties": {"magmom": 0.001}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [41.138903140124, 23.751556917183, 58.45982734662]}, {"abc": [0.466377, 0.466377, 0.024035], "label": "N", "properties": {"magmom": 0.051}, "species": [{"element": "N", "occu": 1.0}], "xyz": [3.0473344112159997, 1.759379278122, 1.4563226631800001]}, {"abc": [0.499152, 0.499152, 0.060102], "label": "N", "properties": {"magmom": 0.043}, "species": [{"element": "N", "occu": 1.0}], "xyz": [4.570996981703999, 2.639066278122, 3.641685238296]}, {"abc": [0.531998, 0.531998, 0.09616], "label": "N", "properties": {"magmom": 0.062}, "species": [{"element": "N", "occu": 1.0}], "xyz": [6.094641268263999, 3.5187427218779996, 5.82650248768]}, {"abc": [0.464455, 0.464455, 0.144265], "label": "N", "properties": {"magmom": 0.097}, "species": [{"element": "N", "occu": 1.0}], "xyz": [7.6182977119999995, 4.3984262031300005, 8.74126852522]}, {"abc": [0.532642, 0.532642, 0.176083], "label": "N", "properties": {"magmom": 0.099}, "species": [{"element": "N", "occu": 1.0}], "xyz": [9.141977054107999, 5.2781228796869994, 10.669176763084]}, {"abc": [0.466383, 0.466383, 0.224034], "label": "N", "properties": {"magmom": 0.03}, "species": [{"element": "N", "occu": 1.0}], "xyz": [10.66563654558, 6.157808120313001, 13.574611671432]}, {"abc": [0.533617, 0.533617, 0.255966], "label": "N", "properties": {"magmom": 0.03}, "species": [{"element": "N", "occu": 1.0}], "xyz": [12.189302174420002, 7.0374968796870006, 15.509427368568002]}, {"abc": [0.467358, 0.467358, 0.303917], "label": "N", "properties": {"magmom": 0.099}, "species": [{"element": "N", "occu": 1.0}], "xyz": [13.712961665892, 7.917182120312999, 18.414862276916]}, {"abc": [0.535545, 0.535545, 0.335735], "label": "N", "properties": {"magmom": 0.097}, "species": [{"element": "N", "occu": 1.0}], "xyz": [15.236641008, 8.79687879687, 20.34277051478]}, {"abc": [0.468002, 0.468002, 0.38384], "label": "N", "properties": {"magmom": 0.062}, "species": [{"element": "N", "occu": 1.0}], "xyz": [16.760297451736, 9.676562278121999, 23.25753655232]}, {"abc": [0.500848, 0.500848, 0.419898], "label": "N", "properties": {"magmom": 0.043}, "species": [{"element": "N", "occu": 1.0}], "xyz": [18.283941738295997, 10.556238721878, 25.442353801704]}, {"abc": [0.533623, 0.533623, 0.455965], "label": "N", "properties": {"magmom": 0.051}, "species": [{"element": "N", "occu": 1.0}], "xyz": [19.807604308784, 11.435925721878, 27.62771637682]}, {"abc": [0.472801, 0.472801, 0.503264], "label": "N", "properties": {"magmom": -0.001}, "species": [{"element": "N", "occu": 1.0}], "xyz": [21.331280562284, 12.315620639061, 30.493645465472003]}, {"abc": [0.492072, 0.492072, 0.540951], "label": "N", "properties": {"magmom": -0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [22.854924844499998, 13.195297082816998, 32.777166672348]}, {"abc": [0.502891, 0.502891, 0.579653], "label": "N", "properties": {"magmom": 0.001}, "species": [{"element": "N", "occu": 1.0}], "xyz": [24.3785980736, 14.074990240626, 35.122188503444]}, {"abc": [0.500446, 0.500446, 0.619946], "label": "N", "properties": {"magmom": 0.002}, "species": [{"element": "N", "occu": 1.0}], "xyz": [25.902245396192, 14.954668443755999, 37.563611805608]}, {"abc": [0.500447, 0.500447, 0.659946], "label": "N", "properties": {"magmom": 0.001}, "species": [{"element": "N", "occu": 1.0}], "xyz": [27.425912527180003, 15.834358082817, 39.98728172560801]}, {"abc": [0.500199, 0.500199, 0.699976], "label": "N", "properties": {"magmom": 0.002}, "species": [{"element": "N", "occu": 1.0}], "xyz": [28.949584229076, 16.714050360939, 42.412769398048006]}, {"abc": [0.5, 0.5, 0.74], "label": "N", "properties": {"magmom": 0.003}, "species": [{"element": "N", "occu": 1.0}], "xyz": [30.47325136, 17.593739999999997, 44.83789352]}, {"abc": [0.499801, 0.499801, 0.780024], "label": "N", "properties": {"magmom": 0.002}, "species": [{"element": "N", "occu": 1.0}], "xyz": [31.996918490924, 18.473429639061, 47.263017641952004]}, {"abc": [0.499553, 0.499553, 0.820054], "label": "N", "properties": {"magmom": 0.001}, "species": [{"element": "N", "occu": 1.0}], "xyz": [33.520590192819995, 19.353121917183, 49.688505314391996]}, {"abc": [0.499554, 0.499554, 0.860054], "label": "N", "properties": {"magmom": 0.002}, "species": [{"element": "N", "occu": 1.0}], "xyz": [35.044257323808, 20.232811556244, 52.112175234392]}, {"abc": [0.497109, 0.497109, 0.900347], "label": "N", "properties": {"magmom": 0.001}, "species": [{"element": "N", "occu": 1.0}], "xyz": [36.567904646399995, 21.112489759374, 54.553598536556]}, {"abc": [0.507928, 0.507928, 0.939049], "label": "N", "properties": {"magmom": -0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [38.09157787549999, 21.992182917182998, 56.898620367652]}, {"abc": [0.527199, 0.527199, 0.976736], "label": "N", "properties": {"magmom": -0.001}, "species": [{"element": "N", "occu": 1.0}], "xyz": [39.615222157716, 22.871859360939, 59.182141574528]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Trigonal", "hall": "-R 3 2\"", "number": 166, "point_group": "-3m", "symbol": "R-3m", "symprec": 0.1, "version": "2.7.0"}}}
{"cif": "# generated using pymatgen\ndata_Ti2N\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   4.13742523\n_cell_length_b   4.13742556\n_cell_length_c   5.30660893\n_cell_angle_alpha   112.94437183\n_cell_angle_beta   112.94438165\n_cell_angle_gamma   89.99999368\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   Ti2N\n_chemical_formula_sum   'Ti4 N2'\n_cell_volume   75.78771813\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  Ti  Ti0  1  0.85682601  0.60682601  0.71365301  1.0\n  Ti  Ti1  1  0.60682601  0.85682601  0.21365401  1.0\n  Ti  Ti2  1  0.39317399  0.14317399  0.78634699  1.0\n  Ti  Ti3  1  0.14317399  0.39317399  0.28634599  1.0\n  N  N4  1  0.62500000  0.37500000  0.25000000  1.0\n  N  N5  1  0.37500000  0.62500000  0.75000000  1.0\n", "composition": {"N": 2.0, "Ti": 4.0}, "description": "", "elements": ["N", "Ti"], "formula": "Ti2N", "identifiers": {"materials_project_id": "mp-7790"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 4.808924830914863, "energy_above_hull": 0.02086333333333279, "formation_energy_per_atom": -1.4334219290277777, "is_stable": false, "ordering": "Unknown", "theoretical": false, "total_magnetization": 0.0, "volume": 75.78771813156467}, "record_id": "mp-7790", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 4.137425226010065, "alpha": 112.94437182782401, "b": 4.1374255573862095, "beta": 112.9443816501035, "c": 5.3066089260807345, "gamma": 89.9999936756671, "matrix": [[3.80711455, -0.0, -1.61992787], [-0.68927908, 3.74419795, -1.61992787], [0.00975447, 0.01171485, 5.30658703]], "pbc": [true, true, true], "volume": 75.78771813156467}, "properties": {}, "sites": [{"abc": [0.85682601, 0.60682601, 0.71365301], "label": "Ti", "properties": {}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [2.85072360247303, 2.2804370406128784, 1.4160511076066635]}, {"abc": [0.60682601, 0.85682601, 0.21365401], "label": "Ti", "properties": {}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [1.7217479697274993, 3.2106291148277286, -1.2372371008063068]}, {"abc": [0.39317399, 0.14317399, 0.78634699], "label": "Ti", "properties": {}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [1.4058419800269706, 0.545283696887122, 3.303973697393337]}, {"abc": [0.14317399, 0.39317399, 0.28634599], "label": "Ti", "properties": {}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [0.27686632777250064, 1.475475747672272, 0.650674875806307]}, {"abc": [0.625, 0.375, 0.25], "label": "N", "properties": {}, "species": [{"element": "N", "occu": 1.0}], "xyz": [2.1234055562500003, 1.40700294375, -0.2932811125000001]}, {"abc": [0.375, 0.625, 0.75], "label": "N", "properties": {}, "species": [{"element": "N", "occu": 1.0}], "xyz": [1.0041843837500002, 2.34890985625, 2.3600124025]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Tetragonal", "hall": "I 4bw 2bw -1bw", "number": 141, "point_group": "4/mmm", "symbol": "I4_1/amd", "symprec": 0.1, "version": "2.7.0"}}}
{"cif": "# generated using pymatgen\ndata_Ti2N\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   3.02970931\n_cell_length_b   4.94232613\n_cell_length_c   4.94232613\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   Ti2N\n_chemical_formula_sum   'Ti4 N2'\n_cell_volume   74.00545979\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  Ti  Ti0  1  0.50000000  0.79701263  0.20298737  1.0\n  Ti  Ti1  1  0.00000000  0.70298737  0.70298737  1.0\n  Ti  Ti2  1  0.50000000  0.20298737  0.79701263  1.0\n  Ti  Ti3  1  -0.00000000  0.29701263  0.29701263  1.0\n  N  N4  1  0.50000000  0.50000000  0.50000000  1.0\n  N  N5  1  -0.00000000  -0.00000000  -0.00000000  1.0\n", "composition": {"N": 2.0, "Ti": 4.0}, "description": "", "elements": ["N", "Ti"], "formula": "Ti2N", "identifiers": {"materials_project_id": "mp-8282"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 4.924737183493445, "energy_above_hull": 0.0, "formation_energy_per_atom": -1.454285262361111, "is_stable": true, "ordering": "Unknown", "theoretical": false, "total_magnetization": 0.0, "volume": 74.00545978835848}, "record_id": "mp-8282", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 3.02970931, "alpha": 90.0, "b": 4.94232613, "beta": 90.0, "c": 4.94232613, "gamma": 90.0, "matrix": [[3.02970931, 0.0, 0.0], [0.0, 4.94232613, 0.0], [0.0, 0.0, 4.94232613]], "pbc": [true, true, true], "volume": 74.00545978835848}, "properties": {}, "sites": [{"abc": [0.5, 0.79701263, 0.20298737], "label": "Ti", "properties": {}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [1.514854655, 3.9390963471890217, 1.003229782810978]}, {"abc": [0.0, 0.70298737, 0.70298737], "label": "Ti", "properties": {}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [0.0, 3.474392847810978, 3.474392847810978]}, {"abc": [0.5, 0.20298737, 0.79701263], "label": "Ti", "properties": {}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [1.514854655, 1.003229782810978, 3.9390963471890217]}, {"abc": [-0.0, 0.29701263, 0.29701263], "label": "Ti", "properties": {}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [0.0, 1.4679332821890219, 1.4679332821890219]}, {"abc": [0.5, 0.5, 0.5], "label": "N", "properties": {}, "species": [{"element": "N", "occu": 1.0}], "xyz": [1.514854655, 2.471163065, 2.471163065]}, {"abc": [-0.0, -0.0, -0.0], "label": "N", "properties": {}, "species": [{"element": "N", "occu": 1.0}], "xyz": [0.0, 0.0, 0.0]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Tetragonal", "hall": "-P 4n 2n", "number": 136, "point_group": "4/mmm", "symbol": "P4_2/mnm", "symprec": 0.1, "version": "2.7.0"}}}
{"cif": "# generated using pymatgen\ndata_Ti3N\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   4.98308210\n_cell_length_b   4.98308210\n_cell_length_c   4.98308210\n_cell_angle_alpha   139.00646009\n_cell_angle_beta   139.00646009\n_cell_angle_gamma   59.36500174\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   Ti3N\n_chemical_formula_sum   'Ti3 N1'\n_cell_volume   52.72115838\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  Ti  Ti0  1  0.75000000  0.25000000  0.50000000  1.0\n  Ti  Ti1  1  0.25000000  0.75000000  0.50000000  1.0\n  Ti  Ti2  1  0.50000000  0.50000000  0.00000000  1.0\n  N  N3  1  0.00000000  0.00000000  0.00000000  1.0\n", "composition": {"N": 1.0, "Ti": 3.0}, "description": "", "elements": ["N", "Ti"], "formula": "Ti3N", "identifiers": {"materials_project_id": "mp-980940"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 4.964112159959188, "energy_above_hull": 1.335525006666666, "formation_energy_per_atom": 0.24481105989583085, "is_stable": false, "ordering": "FM", "theoretical": true, "total_magnetization": 0.8113852, "volume": 52.72115838228246}, "record_id": "mp-980940", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 4.9830821025002185, "alpha": 139.00646009469668, "b": 4.9830821025002185, "beta": 139.00646009469668, "c": 4.9830821025002185, "gamma": 59.36500173564417, "matrix": [[-1.744849, 1.744849, 4.329216], [1.744849, -1.744849, 4.329216], [1.744849, 1.744849, -4.329216]], "pbc": [true, true, true], "volume": 52.72115838228246}, "properties": {}, "sites": [{"abc": [0.75, 0.25, 0.5], "label": "Ti", "properties": {"magmom": 0.192}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [1.1102230246251565e-16, 1.7448489999999999, 2.164608]}, {"abc": [0.25, 0.75, 0.5], "label": "Ti", "properties": {"magmom": 0.192}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [1.7448489999999999, 1.1102230246251565e-16, 2.164608]}, {"abc": [0.5, 0.5, 0.0], "label": "Ti", "properties": {"magmom": 0.321}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [0.0, 0.0, 4.329216]}, {"abc": [0.0, 0.0, 0.0], "label": "N", "properties": {"magmom": -0.008}, "species": [{"element": "N", "occu": 1.0}], "xyz": [0.0, 0.0, 0.0]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Tetragonal", "hall": "-I 4 2", "number": 139, "point_group": "4/mmm", "symbol": "I4/mmm", "symprec": 0.1, "version": "2.7.0"}}}
{"cif": "# generated using pymatgen\ndata_Ti3N\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   3.69690600\n_cell_length_b   3.69690600\n_cell_length_c   3.69690600\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   Ti3N\n_chemical_formula_sum   'Ti3 N1'\n_cell_volume   50.52603565\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  Ti  Ti0  1  0.50000000  0.00000000  0.50000000  1.0\n  Ti  Ti1  1  0.00000000  0.50000000  0.50000000  1.0\n  Ti  Ti2  1  0.50000000  0.50000000  0.00000000  1.0\n  N  N3  1  0.00000000  0.00000000  0.00000000  1.0\n", "composition": {"N": 1.0, "Ti": 3.0}, "description": "", "elements": ["N", "Ti"], "formula": "Ti3N", "identifiers": {"materials_project_id": "mp-980941"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 5.1797798907368096, "energy_above_hull": 1.3443083341666675, "formation_energy_per_atom": 0.2535943873958324, "is_stable": false, "ordering": "NM", "theoretical": true, "total_magnetization": 0.0663213, "volume": 50.52603564886124}, "record_id": "mp-980941", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 3.696906, "alpha": 90.0, "b": 3.696906, "beta": 90.0, "c": 3.696906, "gamma": 90.0, "matrix": [[3.696906, 0.0, 0.0], [0.0, 3.696906, 0.0], [0.0, 0.0, 3.696906]], "pbc": [true, true, true], "volume": 50.52603564886124}, "properties": {}, "sites": [{"abc": [0.5, 0.0, 0.5], "label": "Ti", "properties": {"magmom": 0.018}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [1.848453, 0.0, 1.848453]}, {"abc": [0.0, 0.5, 0.5], "label": "Ti", "properties": {"magmom": 0.018}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [0.0, 1.848453, 1.848453]}, {"abc": [0.5, 0.5, 0.0], "label": "Ti", "properties": {"magmom": 0.018}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [1.848453, 1.848453, 0.0]}, {"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": "-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_Ti3N2\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   5.66480468\n_cell_length_b   5.66480468\n_cell_length_c   5.66480564\n_cell_angle_alpha   54.43548852\n_cell_angle_beta   54.43548852\n_cell_angle_gamma   54.43547730\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   Ti3N2\n_chemical_formula_sum   'Ti6 N4'\n_cell_volume   111.86101640\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  Ti  Ti0  1  0.57342983  0.92657017  0.25000000  1.0\n  Ti  Ti1  1  0.25000000  0.57342983  0.92657017  1.0\n  Ti  Ti2  1  0.92657017  0.25000000  0.57342983  1.0\n  Ti  Ti3  1  0.07342983  0.75000000  0.42657017  1.0\n  Ti  Ti4  1  0.75000000  0.42657017  0.07342983  1.0\n  Ti  Ti5  1  0.42657017  0.07342983  0.75000000  1.0\n  N  N6  1  0.84056183  0.84056183  0.84056183  1.0\n  N  N7  1  0.65943817  0.65943817  0.65943817  1.0\n  N  N8  1  0.34056183  0.34056183  0.34056183  1.0\n  N  N9  1  0.15943817  0.15943817  0.15943817  1.0\n", "composition": {"N": 4.0, "Ti": 6.0}, "description": "", "elements": ["N", "Ti"], "formula": "Ti3N2", "identifiers": {"materials_project_id": "mp-1187591"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 5.095115799430388, "energy_above_hull": 0.03124664899999985, "formation_energy_per_atom": -1.6183914215000015, "is_stable": false, "ordering": "Unknown", "theoretical": true, "total_magnetization": 0.0, "volume": 111.86101639578948}, "record_id": "mp-1187591", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 5.664804677900327, "alpha": 54.435488519995175, "b": 5.664804677900327, "beta": 54.435488519995175, "c": 5.664805636847133, "gamma": 54.43547730329439, "matrix": [[5.03756803, -2.59093022, 0.00098842], [5.03756803, 2.59093022, 0.00098842], [3.70415543, 0.0, 4.28593694]], "pbc": [true, true, true], "volume": 111.86101639578948}, "properties": {}, "sites": [{"abc": [0.57342983, 0.92657017, 0.25], "label": "Ti", "properties": {}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [8.4823909025, 0.9149619788070749, 1.072966865]}, {"abc": [0.25, 0.57342983, 0.92657017], "label": "Ti", "properties": {}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [7.580243713037858, 0.8379841205964628, 3.972035213617648]}, {"abc": [0.92657017, 0.25, 0.57342983], "label": "Ti", "properties": {}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [8.051125491962143, -1.7529460994035375, 2.458847036382352]}, {"abc": [0.07342983, 0.75, 0.42657017], "label": "Ti", "properties": {}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [5.728165998037858, 1.7529460994035375, 1.8290667436176486]}, {"abc": [0.75, 0.42657017, 0.07342983], "label": "Ti", "properties": {}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [6.199047776962143, -0.8379841205964624, 0.3158785663823516]}, {"abc": [0.42657017, 0.07342983, 0.75], "label": "Ti", "properties": {}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [5.296900587500001, -0.914961978807075, 3.214946915]}, {"abc": [0.84056183, 0.84056183, 0.84056183], "label": "N", "properties": {}, "species": [{"element": "N", "occu": 1.0}], "xyz": [11.582346470937827, 0.0, 3.604256653799017]}, {"abc": [0.65943817, 0.65943817, 0.65943817], "label": "N", "properties": {}, "species": [{"element": "N", "occu": 1.0}], "xyz": [9.086590764062175, 0.0, 2.827614016200983]}, {"abc": [0.34056183, 0.34056183, 0.34056183], "label": "N", "properties": {}, "species": [{"element": "N", "occu": 1.0}], "xyz": [4.6927007259378275, 0.0, 1.4602997637990176]}, {"abc": [0.15943817, 0.15943817, 0.15943817], "label": "N", "properties": {}, "species": [{"element": "N", "occu": 1.0}], "xyz": [2.196945019062173, 0.0, 0.6836571262009826]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Trigonal", "hall": "-R 3 2\"c", "number": 167, "point_group": "-3m", "symbol": "R-3c", "symprec": 0.1, "version": "2.7.0"}}}
{"cif": "# generated using pymatgen\ndata_Ti3N2\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   3.00936300\n_cell_length_b   3.00936205\n_cell_length_c   14.79171700\n_cell_angle_alpha   90.00000000\n_cell_angle_beta   90.00000000\n_cell_angle_gamma   119.99999944\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   Ti3N2\n_chemical_formula_sum   'Ti6 N4'\n_cell_volume   116.01075159\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  Ti  Ti0  1  0.66666700  0.33333300  0.34074700  1.0\n  Ti  Ti1  1  0.33333300  0.66666700  0.84074700  1.0\n  Ti  Ti2  1  0.33333300  0.66666700  0.65925300  1.0\n  Ti  Ti3  1  0.66666700  0.33333300  0.15925300  1.0\n  Ti  Ti4  1  0.00000000  0.00000000  0.50000000  1.0\n  Ti  Ti5  1  0.00000000  0.00000000  0.00000000  1.0\n  N  N6  1  0.33333300  0.66666700  0.41420500  1.0\n  N  N7  1  0.66666700  0.33333300  0.91420500  1.0\n  N  N8  1  0.33333300  0.66666700  0.08579500  1.0\n  N  N9  1  0.66666700  0.33333300  0.58579500  1.0\n", "composition": {"N": 4.0, "Ti": 6.0}, "description": "", "elements": ["N", "Ti"], "formula": "Ti3N2", "identifiers": {"materials_project_id": "mp-1246153"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 4.9128621630810825, "energy_above_hull": 0.13606298100000025, "formation_energy_per_atom": -1.5135750895000002, "is_stable": false, "ordering": "FM", "theoretical": true, "total_magnetization": 1.5621497, "volume": 116.01075158621794}, "record_id": "mp-1246153", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 3.009363, "alpha": 90.0, "b": 3.0093620509365433, "beta": 90.0, "c": 14.791717, "gamma": 119.99999944009154, "matrix": [[3.009363, 0.0, 0.0], [-1.504681, 2.606184, 0.0], [0.0, 0.0, 14.791717]], "pbc": [true, true, true], "volume": 116.01075158621794}, "properties": {}, "sites": [{"abc": [0.666667, 0.333333, 0.340747], "label": "Ti", "properties": {"magmom": 0.317}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [1.5046831713479998, 0.868727131272, 5.0402331925990005]}, {"abc": [0.333333, 0.666667, 0.840747], "label": "Ti", "properties": {"magmom": 0.349}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [-1.1713480001507293e-06, 1.7374568687279999, 12.436091692599]}, {"abc": [0.333333, 0.666667, 0.659253], "label": "Ti", "properties": {"magmom": 0.317}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [-1.1713480001507293e-06, 1.7374568687279999, 9.751483807401]}, {"abc": [0.666667, 0.333333, 0.159253], "label": "Ti", "properties": {"magmom": 0.347}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [1.5046831713479998, 0.868727131272, 2.355625307401]}, {"abc": [0.0, 0.0, 0.5], "label": "Ti", "properties": {"magmom": -0.001}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [0.0, 0.0, 7.3958585]}, {"abc": [0.0, 0.0, 0.0], "label": "Ti", "properties": {"magmom": -0.004}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [0.0, 0.0, 0.0]}, {"abc": [0.333333, 0.666667, 0.414205], "label": "N", "properties": {"magmom": -0.002}, "species": [{"element": "N", "occu": 1.0}], "xyz": [-1.1713480001507293e-06, 1.7374568687279999, 6.126803139985]}, {"abc": [0.666667, 0.333333, 0.914205], "label": "N", "properties": {"magmom": -0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [1.5046831713479998, 0.868727131272, 13.522661639985001]}, {"abc": [0.333333, 0.666667, 0.085795], "label": "N", "properties": {"magmom": -0.001}, "species": [{"element": "N", "occu": 1.0}], "xyz": [-1.1713480001507293e-06, 1.7374568687279999, 1.2690553600149999]}, {"abc": [0.666667, 0.333333, 0.585795], "label": "N", "properties": {"magmom": -0.001}, "species": [{"element": "N", "occu": 1.0}], "xyz": [1.5046831713479998, 0.868727131272, 8.664913860015]}], "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_Ti3N4\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   8.53460497\n_cell_length_b   8.53460497\n_cell_length_c   6.33302400\n_cell_angle_alpha   90.00000000\n_cell_angle_beta   90.00000000\n_cell_angle_gamma   120.00000755\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   Ti3N4\n_chemical_formula_sum   'Ti12 N16'\n_cell_volume   399.49245508\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  Ti  Ti0  1  0.91499300  0.42007400  0.19115200  1.0\n  Ti  Ti1  1  0.57992600  0.49491900  0.19115200  1.0\n  Ti  Ti2  1  0.50508100  0.08500700  0.19115200  1.0\n  Ti  Ti3  1  0.42007400  0.91499300  0.69115200  1.0\n  Ti  Ti4  1  0.49491900  0.57992600  0.69115200  1.0\n  Ti  Ti5  1  0.08500700  0.50508100  0.69115200  1.0\n  Ti  Ti6  1  0.74576200  0.91910600  0.97782300  1.0\n  Ti  Ti7  1  0.08089400  0.82665600  0.97782300  1.0\n  Ti  Ti8  1  0.17334400  0.25423800  0.97782300  1.0\n  Ti  Ti9  1  0.91910600  0.74576200  0.47782300  1.0\n  Ti  Ti10  1  0.82665600  0.08089400  0.47782300  1.0\n  Ti  Ti11  1  0.25423800  0.17334400  0.47782300  1.0\n  N  N12  1  0.00000000  0.00000000  0.96779200  1.0\n  N  N13  1  0.00000000  0.00000000  0.46779200  1.0\n  N  N14  1  0.66666700  0.33333300  0.12600100  1.0\n  N  N15  1  0.33333300  0.66666700  0.62600100  1.0\n  N  N16  1  0.33916600  0.95507000  0.96236300  1.0\n  N  N17  1  0.04493000  0.38409700  0.96236300  1.0\n  N  N18  1  0.61590300  0.66083400  0.96236300  1.0\n  N  N19  1  0.95507000  0.33916600  0.46236300  1.0\n  N  N20  1  0.38409700  0.04493000  0.46236300  1.0\n  N  N21  1  0.66083400  0.61590300  0.46236300  1.0\n  N  N22  1  0.68437500  0.01316000  0.22583100  1.0\n  N  N23  1  0.98684000  0.67121500  0.22583100  1.0\n  N  N24  1  0.32878500  0.31562500  0.22583100  1.0\n  N  N25  1  0.01316000  0.68437500  0.72583100  1.0\n  N  N26  1  0.67121500  0.98684000  0.72583100  1.0\n  N  N27  1  0.31562500  0.32878500  0.72583100  1.0\n", "composition": {"N": 16.0, "Ti": 12.0}, "description": "", "elements": ["N", "Ti"], "formula": "Ti3N4", "identifiers": {"materials_project_id": "mp-1080190"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 1.7758000000000003, "density": 3.3191091038583522, "energy_above_hull": 0.12240204357143014, "formation_energy_per_atom": -1.5427413416071403, "is_stable": false, "ordering": "NM", "theoretical": true, "total_magnetization": 0.0011798, "volume": 399.49245507742097}, "record_id": "mp-1080190", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 8.534604974070504, "alpha": 90.0, "b": 8.534604974070504, "beta": 90.0, "c": 6.333024, "gamma": 120.00000755090423, "matrix": [[4.267302, -7.391185, 0.0], [4.267302, 7.391185, 0.0], [0.0, 0.0, 6.333024]], "pbc": [true, true, true], "volume": 399.49245507742097}, "properties": {}, "sites": [{"abc": [0.914993, 0.420074, 0.191152], "label": "Ti", "properties": {"magmom": -0.0}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [5.697134079233999, -3.6580378890149996, 1.210570203648]}, {"abc": [0.579926, 0.494919, 0.191152], "label": "Ti", "properties": {"magmom": 0.0}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [4.58668821819, -0.6283024632950007, 1.210570203648]}, {"abc": [0.505081, 0.085007, 0.191152], "label": "Ti", "properties": {"magmom": -0.0}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [2.518083702576, -3.1048446476900002, 1.210570203648]}, {"abc": [0.420074, 0.914993, 0.691152], "label": "Ti", "properties": {"magmom": -0.0}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [5.697134079233999, 3.6580378890149996, 4.3770822036479995]}, {"abc": [0.494919, 0.579926, 0.691152], "label": "Ti", "properties": {"magmom": -0.0}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [4.58668821819, 0.6283024632950007, 4.3770822036479995]}, {"abc": [0.085007, 0.505081, 0.691152], "label": "Ti", "properties": {"magmom": -0.0}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [2.518083702576, 3.1048446476900002, 4.3770822036479995]}, {"abc": [0.745762, 0.919106, 0.977823], "label": "Ti", "properties": {"magmom": -0.0}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [7.104494546135999, 1.2812175726400001, 6.192576526752]}, {"abc": [0.080894, 0.826656, 0.977823], "label": "Ti", "properties": {"magmom": -0.0}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [3.8727899300999993, 5.51206490797, 6.192576526752]}, {"abc": [0.173344, 0.254238, 0.977823], "label": "Ti", "properties": {"magmom": -0.0}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [1.824621523764, 0.5979025193900003, 6.192576526752]}, {"abc": [0.919106, 0.745762, 0.477823], "label": "Ti", "properties": {"magmom": -0.0}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [7.104494546135999, -1.2812175726400001, 3.026064526752]}, {"abc": [0.826656, 0.080894, 0.477823], "label": "Ti", "properties": {"magmom": -0.0}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [3.8727899300999993, -5.51206490797, 3.026064526752]}, {"abc": [0.254238, 0.173344, 0.477823], "label": "Ti", "properties": {"magmom": -0.0}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [1.824621523764, -0.5979025193900003, 3.026064526752]}, {"abc": [0.0, 0.0, 0.967792], "label": "N", "properties": {"magmom": -0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [0.0, 0.0, 6.129049963008]}, {"abc": [0.0, 0.0, 0.467792], "label": "N", "properties": {"magmom": 0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [0.0, 0.0, 2.9625379630079998]}, {"abc": [0.666667, 0.333333, 0.126001], "label": "N", "properties": {"magmom": -0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [4.267302, -2.46373326079, 0.797967357024]}, {"abc": [0.333333, 0.666667, 0.626001], "label": "N", "properties": {"magmom": -0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [4.267302, 2.46373326079, 3.964479357024]}, {"abc": [0.339166, 0.95507, 0.962363], "label": "N", "properties": {"magmom": -0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [5.5228958712719995, 4.55226040624, 6.0946679757119995]}, {"abc": [0.04493, 0.384097, 0.962363], "label": "N", "properties": {"magmom": -0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [1.830787775154, 2.5068460428950003, 6.0946679757119995]}, {"abc": [0.615903, 0.660834, 0.962363], "label": "N", "properties": {"magmom": -0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [5.448222353574, 0.332093333235, 6.0946679757119995]}, {"abc": [0.95507, 0.339166, 0.462363], "label": "N", "properties": {"magmom": -0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [5.5228958712719995, -4.55226040624, 2.928155975712]}, {"abc": [0.384097, 0.04493, 0.462363], "label": "N", "properties": {"magmom": -0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [1.830787775154, -2.5068460428950003, 2.928155975712]}, {"abc": [0.660834, 0.615903, 0.462363], "label": "N", "properties": {"magmom": -0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [5.448222353574, -0.332093333235, 2.928155975712]}, {"abc": [0.684375, 0.01316, 0.225831], "label": "N", "properties": {"magmom": 0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [2.97659250057, -4.961074239775, 1.430193142944]}, {"abc": [0.98684, 0.671215, 0.225831], "label": "N", "properties": {"magmom": 0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [7.07542141761, -2.332842765625001, 1.430193142944]}, {"abc": [0.328785, 0.315625, 0.225831], "label": "N", "properties": {"magmom": 0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [2.7498920818199997, -0.09726799459999969, 1.430193142944]}, {"abc": [0.01316, 0.684375, 0.725831], "label": "N", "properties": {"magmom": 0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [2.97659250057, 4.961074239775, 4.596705142944]}, {"abc": [0.671215, 0.98684, 0.725831], "label": "N", "properties": {"magmom": 0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [7.07542141761, 2.332842765625001, 4.596705142944]}, {"abc": [0.315625, 0.328785, 0.725831], "label": "N", "properties": {"magmom": 0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [2.7498920818199997, 0.09726799459999969, 4.596705142944]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Trigonal", "hall": "P 3 -2c", "number": 159, "point_group": "3m", "symbol": "P31c", "symprec": 0.1, "version": "2.7.0"}}}
{"cif": "# generated using pymatgen\ndata_Ti3N4\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   3.01233800\n_cell_length_b   9.37639000\n_cell_length_c   10.03035300\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   Ti3N4\n_chemical_formula_sum   'Ti12 N16'\n_cell_volume   283.30587511\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  Ti  Ti0  1  0.25000000  0.92988000  0.12501300  1.0\n  Ti  Ti1  1  0.25000000  0.42988000  0.37498700  1.0\n  Ti  Ti2  1  0.75000000  0.07012000  0.87498700  1.0\n  Ti  Ti3  1  0.75000000  0.57012000  0.62501300  1.0\n  Ti  Ti4  1  0.25000000  0.89069800  0.59301900  1.0\n  Ti  Ti5  1  0.25000000  0.39069800  0.90698100  1.0\n  Ti  Ti6  1  0.75000000  0.10930200  0.40698100  1.0\n  Ti  Ti7  1  0.75000000  0.60930200  0.09301900  1.0\n  Ti  Ti8  1  0.25000000  0.77718600  0.85631200  1.0\n  Ti  Ti9  1  0.25000000  0.27718600  0.64368800  1.0\n  Ti  Ti10  1  0.75000000  0.22281400  0.14368800  1.0\n  Ti  Ti11  1  0.75000000  0.72281400  0.35631200  1.0\n  N  N12  1  0.25000000  0.73959400  0.21413800  1.0\n  N  N13  1  0.25000000  0.23959400  0.28586200  1.0\n  N  N14  1  0.75000000  0.26040600  0.78586200  1.0\n  N  N15  1  0.75000000  0.76040600  0.71413800  1.0\n  N  N16  1  0.25000000  0.64144300  0.48408100  1.0\n  N  N17  1  0.25000000  0.14144300  0.01591900  1.0\n  N  N18  1  0.75000000  0.35855700  0.51591900  1.0\n  N  N19  1  0.75000000  0.85855700  0.98408100  1.0\n  N  N20  1  0.25000000  0.49136400  0.72569600  1.0\n  N  N21  1  0.25000000  0.99136400  0.77430400  1.0\n  N  N22  1  0.75000000  0.50863600  0.27430400  1.0\n  N  N23  1  0.75000000  0.00863600  0.22569600  1.0\n  N  N24  1  0.25000000  0.10399300  0.53283100  1.0\n  N  N25  1  0.25000000  0.60399300  0.96716900  1.0\n  N  N26  1  0.75000000  0.89600700  0.46716900  1.0\n  N  N27  1  0.75000000  0.39600700  0.03283100  1.0\n", "composition": {"N": 16.0, "Ti": 12.0}, "description": "", "elements": ["N", "Ti"], "formula": "Ti3N4", "identifiers": {"materials_project_id": "mp-1080192"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.11120000000000019, "density": 4.680309026625397, "energy_above_hull": 0.10457860500000216, "formation_energy_per_atom": -1.5605647801785685, "is_stable": false, "ordering": "NM", "theoretical": true, "total_magnetization": 0.0001775, "volume": 283.30587510932725}, "record_id": "mp-1080192", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 3.012338, "alpha": 90.0, "b": 9.37639, "beta": 90.0, "c": 10.030353, "gamma": 90.0, "matrix": [[3.012338, 0.0, 0.0], [0.0, 9.37639, 0.0], [0.0, 0.0, 10.030353]], "pbc": [true, true, true], "volume": 283.30587510932725}, "properties": {}, "sites": [{"abc": [0.25, 0.92988, 0.125013], "label": "Ti", "properties": {"magmom": 0.0}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [0.7530845, 8.7189175332, 1.253924519589]}, {"abc": [0.25, 0.42988, 0.374987], "label": "Ti", "properties": {"magmom": 0.0}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [0.7530845, 4.0307225332000005, 3.761251980411]}, {"abc": [0.75, 0.07012, 0.874987], "label": "Ti", "properties": {"magmom": 0.0}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [2.2592535000000002, 0.6574724668, 8.776428480410999]}, {"abc": [0.75, 0.57012, 0.625013], "label": "Ti", "properties": {"magmom": 0.0}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [2.2592535000000002, 5.3456674668, 6.269101019589001]}, {"abc": [0.25, 0.890698, 0.593019], "label": "Ti", "properties": {"magmom": -0.0}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [0.7530845, 8.35153182022, 5.948189905706999]}, {"abc": [0.25, 0.390698, 0.906981], "label": "Ti", "properties": {"magmom": -0.0}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [0.7530845, 3.66333682022, 9.097339594293]}, {"abc": [0.75, 0.109302, 0.406981], "label": "Ti", "properties": {"magmom": -0.0}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [2.2592535000000002, 1.02485817978, 4.082163094293]}, {"abc": [0.75, 0.609302, 0.093019], "label": "Ti", "properties": {"magmom": -0.0}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [2.2592535000000002, 5.71305317978, 0.933013405707]}, {"abc": [0.25, 0.777186, 0.856312], "label": "Ti", "properties": {"magmom": 0.0}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [0.7530845, 7.287199038540001, 8.589111638136]}, {"abc": [0.25, 0.277186, 0.643688], "label": "Ti", "properties": {"magmom": 0.0}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [0.7530845, 2.59900403854, 6.456417861864001]}, {"abc": [0.75, 0.222814, 0.143688], "label": "Ti", "properties": {"magmom": 0.0}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [2.2592535000000002, 2.0891909614600004, 1.441241361864]}, {"abc": [0.75, 0.722814, 0.356312], "label": "Ti", "properties": {"magmom": 0.0}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [2.2592535000000002, 6.77738596146, 3.573935138136]}, {"abc": [0.25, 0.739594, 0.214138], "label": "N", "properties": {"magmom": 0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [0.7530845, 6.93472178566, 2.147879730714]}, {"abc": [0.25, 0.239594, 0.285862], "label": "N", "properties": {"magmom": 0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [0.7530845, 2.24652678566, 2.867296769286]}, {"abc": [0.75, 0.260406, 0.785862], "label": "N", "properties": {"magmom": 0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [2.2592535000000002, 2.4416682143400004, 7.882473269286]}, {"abc": [0.75, 0.760406, 0.714138], "label": "N", "properties": {"magmom": 0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [2.2592535000000002, 7.129863214340001, 7.163056230714]}, {"abc": [0.25, 0.641443, 0.484081], "label": "N", "properties": {"magmom": -0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [0.7530845, 6.01441973077, 4.855503310593]}, {"abc": [0.25, 0.141443, 0.015919], "label": "N", "properties": {"magmom": -0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [0.7530845, 1.3262247307700001, 0.15967318940699998]}, {"abc": [0.75, 0.358557, 0.515919], "label": "N", "properties": {"magmom": -0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [2.2592535000000002, 3.3619702692300004, 5.174849689407]}, {"abc": [0.75, 0.858557, 0.984081], "label": "N", "properties": {"magmom": -0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [2.2592535000000002, 8.05016526923, 9.870679810593]}, {"abc": [0.25, 0.491364, 0.725696], "label": "N", "properties": {"magmom": 0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [0.7530845, 4.607220495960001, 7.278987050688]}, {"abc": [0.25, 0.991364, 0.774304], "label": "N", "properties": {"magmom": 0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [0.7530845, 9.29541549596, 7.766542449311999]}, {"abc": [0.75, 0.508636, 0.274304], "label": "N", "properties": {"magmom": 0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [2.2592535000000002, 4.76916950404, 2.751365949312]}, {"abc": [0.75, 0.008636, 0.225696], "label": "N", "properties": {"magmom": 0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [2.2592535000000002, 0.08097450404, 2.263810550688]}, {"abc": [0.25, 0.103993, 0.532831], "label": "N", "properties": {"magmom": 0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [0.7530845, 0.9750789252700001, 5.344483019343]}, {"abc": [0.25, 0.603993, 0.967169], "label": "N", "properties": {"magmom": 0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [0.7530845, 5.66327392527, 9.701046480656998]}, {"abc": [0.75, 0.896007, 0.467169], "label": "N", "properties": {"magmom": 0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [2.2592535000000002, 8.40131107473, 4.685869980657]}, {"abc": [0.75, 0.396007, 0.032831], "label": "N", "properties": {"magmom": 0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [2.2592535000000002, 3.7131160747300003, 0.329306519343]}], "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_Ti3N4\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   5.13184306\n_cell_length_b   5.13184306\n_cell_length_c   5.13184306\n_cell_angle_alpha   132.16819933\n_cell_angle_beta   132.16819933\n_cell_angle_gamma   69.96350371\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   Ti3N4\n_chemical_formula_sum   'Ti3 N4'\n_cell_volume   72.79454306\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  Ti  Ti0  1  0.25000000  0.75000000  0.50000000  1.0\n  Ti  Ti1  1  0.50000000  0.50000000  0.00000000  1.0\n  Ti  Ti2  1  0.75000000  0.25000000  0.50000000  1.0\n  N  N3  1  0.00000000  0.50000000  0.50000000  1.0\n  N  N4  1  0.26065700  0.26065700  0.00000000  1.0\n  N  N5  1  0.50000000  0.00000000  0.50000000  1.0\n  N  N6  1  0.73934300  0.73934300  0.00000000  1.0\n", "composition": {"N": 4.0, "Ti": 3.0}, "description": "", "elements": ["N", "Ti"], "formula": "Ti3N4", "identifiers": {"materials_project_id": "mp-1217167"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 4.553772126533786, "energy_above_hull": 0.15036810357142905, "formation_energy_per_atom": -1.5147752816071411, "is_stable": false, "ordering": "NM", "theoretical": true, "total_magnetization": 0.000504, "volume": 72.79454305827758}, "record_id": "mp-1217167", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 5.131843062980298, "alpha": 132.16819933380077, "b": 5.131843062980298, "beta": 132.16819933380077, "c": 5.131843062980298, "gamma": 69.96350371330253, "matrix": [[-2.080425, 2.080425, 4.204697], [2.080425, -2.080425, 4.204697], [2.080425, 2.080425, -4.204697]], "pbc": [true, true, true], "volume": 72.79454305827758}, "properties": {}, "sites": [{"abc": [0.25, 0.75, 0.5], "label": "Ti", "properties": {"magmom": 0.0}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [2.080425, 0.0, 2.1023485]}, {"abc": [0.5, 0.5, 0.0], "label": "Ti", "properties": {"magmom": 0.0}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [0.0, 0.0, 4.204697]}, {"abc": [0.75, 0.25, 0.5], "label": "Ti", "properties": {"magmom": 0.0}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [0.0, 2.080425, 2.1023485]}, {"abc": [0.0, 0.5, 0.5], "label": "N", "properties": {"magmom": -0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [2.080425, 0.0, 0.0]}, {"abc": [0.260657, 0.260657, 0.0], "label": "N", "properties": {"magmom": -0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [0.0, 0.0, 2.1919674118580006]}, {"abc": [0.5, 0.0, 0.5], "label": "N", "properties": {"magmom": -0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [0.0, 2.080425, 0.0]}, {"abc": [0.739343, 0.739343, 0.0], "label": "N", "properties": {"magmom": -0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [0.0, 0.0, 6.2174265881420006]}], "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_Ti8N5\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   4.18815303\n_cell_length_b   4.18815303\n_cell_length_c   8.59513915\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   Ti8N5\n_chemical_formula_sum   'Ti8 N5'\n_cell_volume   150.76411955\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  Ti  Ti0  1  -0.00000000  0.00000000  0.74400741  1.0\n  Ti  Ti1  1  0.50000000  0.50000000  0.24139498  1.0\n  Ti  Ti2  1  -0.00000000  0.50000000  0.01556421  1.0\n  Ti  Ti3  1  0.50000000  -0.00000000  0.51421652  1.0\n  Ti  Ti4  1  0.00000000  0.00000000  0.25599259  1.0\n  Ti  Ti5  1  0.50000000  0.50000000  0.75860502  1.0\n  Ti  Ti6  1  0.50000000  0.00000000  0.98443579  1.0\n  Ti  Ti7  1  0.00000000  0.50000000  0.48578348  1.0\n  N  N8  1  0.50000000  0.50000000  -0.00000000  1.0\n  N  N9  1  0.00000000  0.00000000  0.50000000  1.0\n  N  N10  1  0.50000000  -0.00000000  0.75098268  1.0\n  N  N11  1  -0.00000000  0.50000000  0.24901732  1.0\n  N  N12  1  -0.00000000  0.00000000  -0.00000000  1.0\n", "composition": {"N": 5.0, "Ti": 8.0}, "description": "", "elements": ["N", "Ti"], "formula": "Ti8N5", "identifiers": {"materials_project_id": "mp-1217048"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 4.989075345068244, "energy_above_hull": 0.027082489615386507, "formation_energy_per_atom": -1.5774741636217955, "is_stable": false, "ordering": "Unknown", "theoretical": true, "total_magnetization": 5.24e-05, "volume": 150.76411955227127}, "record_id": "mp-1217048", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 4.18815303, "alpha": 90.0, "b": 4.18815303, "beta": 90.0, "c": 8.59513915, "gamma": 90.0, "matrix": [[4.18815303, 0.0, -0.0], [0.0, 4.18815303, 0.0], [-0.0, 0.0, 8.59513915]], "pbc": [true, true, true], "volume": 150.76411955227127}, "properties": {}, "sites": [{"abc": [-0.0, 0.0, 0.74400741], "label": "Ti", "properties": {}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [0.0, 0.0, 6.394847217581101]}, {"abc": [0.5, 0.5, 0.24139498], "label": "Ti", "properties": {}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [2.094076515, 2.094076515, 2.074823443211467]}, {"abc": [-0.0, 0.5, 0.01556421], "label": "Ti", "properties": {}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [0.0, 2.094076515, 0.1337765507098215]}, {"abc": [0.5, -0.0, 0.51421652], "label": "Ti", "properties": {}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [2.094076515, 0.0, 4.4197625426287575]}, {"abc": [0.0, 0.0, 0.25599259], "label": "Ti", "properties": {}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [0.0, 0.0, 2.2002919324188985]}, {"abc": [0.5, 0.5, 0.75860502], "label": "Ti", "properties": {}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [2.094076515, 2.094076515, 6.520315706788533]}, {"abc": [0.5, 0.0, 0.98443579], "label": "Ti", "properties": {}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [2.094076515, 0.0, 8.461362599290178]}, {"abc": [0.0, 0.5, 0.48578348], "label": "Ti", "properties": {}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [0.0, 2.094076515, 4.175376607371242]}, {"abc": [0.5, 0.5, -0.0], "label": "N", "properties": {}, "species": [{"element": "N", "occu": 1.0}], "xyz": [2.094076515, 2.094076515, 0.0]}, {"abc": [0.0, 0.0, 0.5], "label": "N", "properties": {}, "species": [{"element": "N", "occu": 1.0}], "xyz": [0.0, 0.0, 4.297569575]}, {"abc": [0.5, -0.0, 0.75098268], "label": "N", "properties": {}, "species": [{"element": "N", "occu": 1.0}], "xyz": [2.094076515, 0.0, 6.4548006338399215]}, {"abc": [-0.0, 0.5, 0.24901732], "label": "N", "properties": {}, "species": [{"element": "N", "occu": 1.0}], "xyz": [0.0, 2.094076515, 2.1403385161600776]}, {"abc": [-0.0, 0.0, -0.0], "label": "N", "properties": {}, "species": [{"element": "N", "occu": 1.0}], "xyz": [0.0, 0.0, 0.0]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Tetragonal", "hall": "P -4 -2", "number": 115, "point_group": "-42m", "symbol": "P-4m2", "symprec": 0.1, "version": "2.7.0"}}}
{"cif": "# generated using pymatgen\ndata_TiN\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   2.99901541\n_cell_length_b   2.99901461\n_cell_length_c   2.99901445\n_cell_angle_alpha   59.99997908\n_cell_angle_beta   59.99998798\n_cell_angle_gamma   59.99998314\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   TiN\n_chemical_formula_sum   'Ti1 N1'\n_cell_volume   19.07307317\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  Ti  Ti0  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, "Ti": 1.0}, "description": "", "elements": ["N", "Ti"], "formula": "TiN", "identifiers": {"materials_project_id": "mp-492"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 5.386845385005554, "energy_above_hull": 0.0, "formation_energy_per_atom": -1.9426672827083333, "is_stable": true, "ordering": "Unknown", "theoretical": false, "total_magnetization": 4e-07, "volume": 19.073073170918466}, "record_id": "mp-492", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 2.9990154078188835, "alpha": 59.999979081614256, "b": 2.99901460563902, "beta": 59.999987982580606, "c": 2.99901445, "gamma": 59.99998314017752, "matrix": [[2.59722322, 0.0, 1.49950824], [0.86574108, 2.44868455, 1.49950824], [1e-08, 1e-08, 2.99901445]], "pbc": [true, true, true], "volume": 19.073073170918462}, "properties": {}, "sites": [{"abc": [0.0, 0.0, -0.0], "label": "Ti", "properties": {}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [0.0, 0.0, 0.0]}, {"abc": [0.5, 0.5, 0.5], "label": "N", "properties": {}, "species": [{"element": "N", "occu": 1.0}], "xyz": [1.7314821550000001, 1.22434228, 2.9990154650000003]}], "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_TiN\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   3.00740502\n_cell_length_b   3.00740548\n_cell_length_c   75.09409944\n_cell_angle_alpha   60.00802454\n_cell_angle_beta   60.00801929\n_cell_angle_gamma   60.09283140\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   TiN\n_chemical_formula_sum   'Ti22 N22'\n_cell_volume   480.65250374\n_cell_formula_units_Z   22\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  Ti  Ti0  1  0.99013200  0.99013200  0.12118800  1.0\n  Ti  Ti1  1  0.00496300  0.00496300  0.15940400  1.0\n  Ti  Ti2  1  0.99752300  0.99752300  0.20028800  1.0\n  Ti  Ti3  1  0.00144400  0.00144400  0.23980900  1.0\n  Ti  Ti4  1  0.99912100  0.99912100  0.28012700  1.0\n  Ti  Ti5  1  0.00037400  0.00037400  0.31992500  1.0\n  Ti  Ti6  1  0.00059300  0.00059300  0.39994400  1.0\n  Ti  Ti7  1  0.99948700  0.99948700  0.36005500  1.0\n  Ti  Ti8  1  0.99950300  0.99950300  0.44003900  1.0\n  Ti  Ti9  1  0.00031800  0.00031800  0.47997100  1.0\n  Ti  Ti10  1  0.99994500  0.99994500  0.56000300  1.0\n  Ti  Ti11  1  0.99983400  0.99983400  0.52001500  1.0\n  Ti  Ti12  1  0.00011700  0.00011700  0.59999500  1.0\n  Ti  Ti13  1  0.99963200  0.99963200  0.64003000  1.0\n  Ti  Ti14  1  0.00075200  0.00075200  0.67994100  1.0\n  Ti  Ti15  1  0.99887700  0.99887700  0.72007600  1.0\n  Ti  Ti16  1  0.99907800  0.99907800  0.80008500  1.0\n  Ti  Ti17  1  0.00125900  0.00125900  0.75991800  1.0\n  Ti  Ti18  1  0.99992200  0.99992200  0.88005900  1.0\n  Ti  Ti19  1  0.99997500  0.99997500  0.83997700  1.0\n  Ti  Ti20  1  0.96656100  0.96656100  0.96403100  1.0\n  Ti  Ti21  1  0.99709200  0.99709200  0.92033000  1.0\n  N  N22  1  0.50693800  0.50693800  0.13917600  1.0\n  N  N23  1  0.50107200  0.50107200  0.17987100  1.0\n  N  N24  1  0.50107200  0.50107200  0.21987900  1.0\n  N  N25  1  0.49947200  0.49947200  0.26006200  1.0\n  N  N26  1  0.50013100  0.50013100  0.29998200  1.0\n  N  N27  1  0.50022700  0.50022700  0.33999700  1.0\n  N  N28  1  0.49985500  0.49985500  0.38000700  1.0\n  N  N29  1  0.50021900  0.50021900  0.41999000  1.0\n  N  N30  1  0.49985800  0.49985800  0.46000800  1.0\n  N  N31  1  0.50012900  0.50012900  0.49999400  1.0\n  N  N32  1  0.49989600  0.49989600  0.54000500  1.0\n  N  N33  1  0.50008600  0.50008600  0.57999700  1.0\n  N  N34  1  0.49996700  0.49996700  0.61999900  1.0\n  N  N35  1  0.49999400  0.49999400  0.66000300  1.0\n  N  N36  1  0.50002100  0.50002100  0.69999700  1.0\n  N  N37  1  0.50006200  0.50006200  0.73999600  1.0\n  N  N38  1  0.49966200  0.49966200  0.78000500  1.0\n  N  N39  1  0.50019700  0.50019700  0.82000900  1.0\n  N  N40  1  0.50067000  0.50067000  0.85991700  1.0\n  N  N41  1  0.49907100  0.49907100  0.90009600  1.0\n  N  N42  1  0.50854800  0.50854800  0.93897100  1.0\n  N  N43  1  0.52635200  0.52635200  0.97682500  1.0\n", "composition": {"N": 22.0, "Ti": 22.0}, "description": "", "elements": ["N", "Ti"], "formula": "TiN", "identifiers": {"materials_project_id": "mp-33046"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 4.702693314898545, "energy_above_hull": 0.07448175613636465, "formation_energy_per_atom": -1.8681855265719698, "is_stable": false, "ordering": "FM", "theoretical": true, "total_magnetization": 0.5771385, "volume": 480.6525037448127}, "record_id": "mp-33046", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 3.007405024409084, "alpha": 60.00802453866045, "b": 3.007405481780267, "beta": 60.00801928764965, "c": 75.09409944420558, "gamma": 60.092831397780294, "matrix": [[3.007404, -0.002436, -0.000477], [1.501592, 2.605707, -0.000477], [37.56525, 21.688306, 61.29921]], "pbc": [true, true, true], "volume": 480.6525037448127}, "properties": {}, "sites": [{"abc": [0.990132, 0.990132, 0.121188], "label": "Ti", "properties": {"magmom": 0.361}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [9.016958744472, 5.2059443493, 7.427784075552]}, {"abc": [0.004963, 0.004963, 0.159404], "label": "Ti", "properties": {"magmom": -0.057}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [6.010429258148, 3.470122763597, 9.771334536138001]}, {"abc": [0.997523, 0.997523, 0.200288], "label": "Ti", "properties": {"magmom": 0.016}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [12.021696008907998, 6.9407301298610005, 12.276544535538]}, {"abc": [0.001444, 0.001444, 0.239809], "label": "Ti", "properties": {"magmom": 0.007}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [9.014996027473998, 5.204810096878001, 14.700100873314]}, {"abc": [0.999121, 0.999121, 0.280127], "label": "Ti", "properties": {"magmom": 0.011}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [15.028073379266, 8.676462819653, 17.170610638236]}, {"abc": [0.000374, 0.000374, 0.319925], "label": "Ti", "properties": {"magmom": -0.001}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [12.019748970754, 6.939604920404, 19.611149402454]}, {"abc": [0.000593, 0.000593, 0.399944], "label": "Ti", "properties": {"magmom": -0.002}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [15.026670180628, 8.675651594567, 24.516250678518002]}, {"abc": [0.999487, 0.999487, 0.360055], "label": "Ti", "properties": {"magmom": 0.001}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [18.032238973802, 10.410918538807001, 22.070133545952004]}, {"abc": [0.999503, 0.999503, 0.440039], "label": "Ti", "properties": {"magmom": 0.006}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [21.036930073738, 12.145677658247, 26.973089543328005]}, {"abc": [0.000318, 0.000318, 0.479971], "label": "Ti", "properties": {"magmom": 0.002}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [18.031664468478, 10.410585759303999, 29.421842819538]}, {"abc": [0.999945, 0.999945, 0.560003], "label": "Ti", "properties": {"magmom": -0.002}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [25.54540070097, 14.748644245013002, 34.3267875501]}, {"abc": [0.999834, 0.999834, 0.520015], "label": "Ti", "properties": {"magmom": 0.005}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [24.042740985414, 13.881083301604, 31.875554846514]}, {"abc": [0.000117, 0.000117, 0.599995], "label": "Ti", "properties": {"magmom": 0.003}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [22.539489726281996, 13.013179741177, 36.779219392331996]}, {"abc": [0.999632, 0.999632, 0.64003], "label": "Ti", "properties": {"magmom": 0.001}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [28.550223646972, 16.483479485452, 39.232379727372006]}, {"abc": [0.000752, 0.000752, 0.679941], "label": "Ti", "properties": {"magmom": 0.004}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [25.545544415242002, 14.748726129738001, 41.679845429202004]}, {"abc": [0.998877, 0.998877, 0.720076], "label": "Ti", "properties": {"magmom": -0.0}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [31.553767356492003, 18.217576157923002, 44.139137011302005]}, {"abc": [0.999078, 0.999078, 0.800085], "label": "Ti", "properties": {"magmom": 0.0}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [34.560231751938, 19.953359090148002, 49.043625312438]}, {"abc": [0.001259, 0.001259, 0.759918], "label": "Ti", "properties": {"magmom": 0.003}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [28.552186475463998, 16.484611637097, 46.582371863694]}, {"abc": [0.999922, 0.999922, 0.880059], "label": "Ti", "properties": {"magmom": -0.002}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [37.568280648062, 21.690056834916003, 53.945967527802004]}, {"abc": [0.999975, 0.999975, 0.839977], "label": "Ti", "properties": {"magmom": 0.002}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [36.062829274349994, 20.820884127187, 51.48897254202]}, {"abc": [0.966561, 0.966561, 0.964031], "label": "Ti", "properties": {"magmom": 0.0}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [40.572285205506, 23.424419542517, 59.093416616316]}, {"abc": [0.997092, 0.997092, 0.92033], "label": "Ti", "properties": {"magmom": -0.0}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [39.068310372132, 22.556099348912, 56.414550713532]}, {"abc": [0.506938, 0.506938, 0.139176], "label": "N", "properties": {"magmom": -0.012}, "species": [{"element": "N", "occu": 1.0}], "xyz": [7.513962648248, 4.338188670054, 8.530895232108]}, {"abc": [0.501072, 0.501072, 0.179871], "label": "N", "properties": {"magmom": 0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [9.016230726461998, 5.205523495038, 11.025472179222]}, {"abc": [0.501072, 0.501072, 0.219879], "label": "N", "properties": {"magmom": -0.002}, "species": [{"element": "N", "occu": 1.0}], "xyz": [10.519141248461999, 6.073229241486, 13.477930972902]}, {"abc": [0.499472, 0.499472, 0.260062], "label": "N", "properties": {"magmom": 0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [12.021411295612001, 6.940565207884001, 15.941118654732001]}, {"abc": [0.500131, 0.500131, 0.299982], "label": "N", "properties": {"magmom": -0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [13.523987503976, 7.808077938993001, 18.388182489246002]}, {"abc": [0.500227, 0.500227, 0.339997], "label": "N", "properties": {"magmom": 0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [15.027593846341999, 8.676185417599001, 20.841070285812002]}, {"abc": [0.499855, 0.499855, 0.380007], "label": "N", "properties": {"magmom": -0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [16.528902152329998, 9.542966123847, 23.2936520328]}, {"abc": [0.500219, 0.500219, 0.41999], "label": "N", "properties": {"magmom": -0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [18.032514817623998, 10.411077253289, 25.744577998974]}, {"abc": [0.499858, 0.499858, 0.460008], "label": "N", "properties": {"magmom": -0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [19.534173244568, 11.278060101966, 28.197650129148]}, {"abc": [0.500129, 0.500129, 0.499994], "label": "N", "properties": {"magmom": -0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [21.037479268984, 12.145994192123, 30.648760081674002]}, {"abc": [0.499896, 0.499896, 0.540005], "label": "N", "properties": {"magmom": -0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [22.539451890665998, 13.013158441345999, 33.101402995266]}, {"abc": [0.500086, 0.500086, 0.579997], "label": "N", "properties": {"magmom": -0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [24.042618077906, 13.881011796388, 35.552880820326]}, {"abc": [0.499967, 0.499967, 0.619999], "label": "N", "properties": {"magmom": -0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [25.544766637882, 14.748277623751001, 38.004971932272]}, {"abc": [0.499994, 0.499994, 0.660003], "label": "N", "properties": {"magmom": -0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [27.047648641774, 15.615966905292, 40.457185503354005]}, {"abc": [0.500021, 0.500021, 0.699997], "label": "N", "properties": {"magmom": -0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [28.550154993165997, 16.483439303773, 42.908786082336]}, {"abc": [0.500062, 0.500062, 0.739996], "label": "N", "properties": {"magmom": -0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [30.052912296751998, 17.351056589578, 45.360693144012004]}, {"abc": [0.499662, 0.499662, 0.780005], "label": "N", "properties": {"magmom": -0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [31.554056785601997, 18.217742715931998, 47.813213618502]}, {"abc": [0.500197, 0.500197, 0.820009], "label": "N", "properties": {"magmom": -0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [33.059229359461995, 19.086754459141, 50.265426704952]}, {"abc": [0.50067, 0.50067, 0.859917], "label": "N", "properties": {"magmom": -0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [34.56051611157, 19.953522722172004, 52.71175512639001]}, {"abc": [0.499071, 0.499071, 0.900096], "label": "N", "properties": {"magmom": 0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [36.062640406716, 20.820774538617, 55.174697610426]}, {"abc": [0.508548, 0.508548, 0.938971], "label": "N", "properties": {"magmom": -0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [37.565721255557996, 21.688578633634, 57.557695358117996]}, {"abc": [0.526352, 0.526352, 0.976825], "label": "N", "properties": {"magmom": -0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [39.06799439384201, 22.555916405842, 59.87809866844201]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Trigonal", "hall": "R 3 -2\"", "number": 160, "point_group": "3m", "symbol": "R3m", "symprec": 0.1, "version": "2.7.0"}}}
{"cif": "# generated using pymatgen\ndata_TiN\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   2.63930400\n_cell_length_b   2.63930400\n_cell_length_c   2.63930400\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   TiN\n_chemical_formula_sum   'Ti1 N1'\n_cell_volume   18.38519531\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  Ti  Ti0  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, "Ti": 1.0}, "description": "", "elements": ["N", "Ti"], "formula": "TiN", "identifiers": {"materials_project_id": "mp-998903"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 5.588392967722119, "energy_above_hull": 0.8902708449999999, "formation_energy_per_atom": -1.0523964377083335, "is_stable": false, "ordering": "NM", "theoretical": true, "total_magnetization": 0.0852661, "volume": 18.385195311437567}, "record_id": "mp-998903", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 2.639304, "alpha": 90.0, "b": 2.639304, "beta": 90.0, "c": 2.639304, "gamma": 90.0, "matrix": [[2.639304, 0.0, 0.0], [0.0, 2.639304, 0.0], [0.0, 0.0, 2.639304]], "pbc": [true, true, true], "volume": 18.385195311437567}, "properties": {}, "sites": [{"abc": [0.0, 0.0, 0.0], "label": "Ti", "properties": {"magmom": 0.079}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [0.0, 0.0, 0.0]}, {"abc": [0.5, 0.5, 0.5], "label": "N", "properties": {"magmom": -0.004}, "species": [{"element": "N", "occu": 1.0}], "xyz": [1.319652, 1.319652, 1.319652]}], "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_TiN\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   3.25440663\n_cell_length_b   3.25440663\n_cell_length_c   3.25440663\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   TiN\n_chemical_formula_sum   'Ti1 N1'\n_cell_volume   24.37252093\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  Ti  Ti0  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, "Ti": 1.0}, "description": "", "elements": ["N", "Ti"], "formula": "TiN", "identifiers": {"materials_project_id": "mp-998908"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 4.215554742581155, "energy_above_hull": 0.3018746200000013, "formation_energy_per_atom": -1.640792662708332, "is_stable": false, "ordering": "NM", "theoretical": true, "total_magnetization": 0.0007663, "volume": 24.372520928461746}, "record_id": "mp-998908", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 3.2544066345092775, "alpha": 60.00000000000001, "b": 3.2544066345092775, "beta": 60.00000000000001, "c": 3.2544066345092775, "gamma": 60.00000000000001, "matrix": [[0.0, 2.301213, 2.301213], [2.301213, 0.0, 2.301213], [2.301213, 2.301213, 0.0]], "pbc": [true, true, true], "volume": 24.372520928461746}, "properties": {}, "sites": [{"abc": [0.0, 0.0, 0.0], "label": "Ti", "properties": {"magmom": 0.0}, "species": [{"element": "Ti", "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": [1.1506065, 1.1506065, 1.1506065]}], "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_TiN2\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   4.06678955\n_cell_length_b   4.06678955\n_cell_length_c   4.06678955\n_cell_angle_alpha   115.36807986\n_cell_angle_beta   115.36807986\n_cell_angle_gamma   98.22937613\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   TiN2\n_chemical_formula_sum   'Ti2 N4'\n_cell_volume   50.32618346\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  Ti  Ti0  1  0.25000000  0.25000000  0.00000000  1.0\n  Ti  Ti1  1  0.75000000  0.75000000  0.00000000  1.0\n  N  N2  1  0.11251700  0.38748300  0.50000000  1.0\n  N  N3  1  0.88748300  0.61251700  0.50000000  1.0\n  N  N4  1  0.61251700  0.11251700  0.72503500  1.0\n  N  N5  1  0.38748300  0.88748300  0.27496500  1.0\n", "composition": {"N": 4.0, "Ti": 2.0}, "description": "", "elements": ["N", "Ti"], "formula": "TiN2", "identifiers": {"materials_project_id": "mp-1080172"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 5.007427946722258, "energy_above_hull": 0.27588472333333414, "formation_energy_per_atom": -1.0192267984722225, "is_stable": false, "ordering": "NM", "theoretical": true, "total_magnetization": 2e-06, "volume": 50.32618346420951}, "record_id": "mp-1080172", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 4.066789545980589, "alpha": 115.36807986204788, "b": 4.066789545980589, "beta": 115.36807986204788, "c": 4.066789545980589, "gamma": 98.22937612678541, "matrix": [[-2.174056, 2.174056, 2.661905], [2.174056, -2.174056, 2.661905], [2.174056, 2.174056, -2.661905]], "pbc": [true, true, true], "volume": 50.32618346420951}, "properties": {}, "sites": [{"abc": [0.25, 0.25, 0.0], "label": "Ti", "properties": {"magmom": -0.0}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [0.0, 0.0, 1.3309525]}, {"abc": [0.75, 0.75, 0.0], "label": "Ti", "properties": {"magmom": -0.0}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [0.0, 0.0, 3.9928575]}, {"abc": [0.112517, 0.387483, 0.5], "label": "N", "properties": {"magmom": -0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [1.684819482096, 0.489236517904, 0.0]}, {"abc": [0.887483, 0.612517, 0.5], "label": "N", "properties": {"magmom": -0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [0.48923651790400013, 1.684819482096, 2.6619049999999995]}, {"abc": [0.612517, 0.112517, 0.725035], "label": "N", "properties": {"magmom": -0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [0.48923869196, 2.66329469196, -2.6619050002008038e-06]}, {"abc": [0.387483, 0.887483, 0.274965], "label": "N", "properties": {"magmom": -0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [1.6848173080400002, -0.48923869196, 2.661907661905]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Tetragonal", "hall": "-I 4 2c", "number": 140, "point_group": "4/mmm", "symbol": "I4/mcm", "symprec": 0.1, "version": "2.7.0"}}}