raw/materials_project/materials_project-part-174.jsonl

{"cif": "# generated using pymatgen\ndata_Ti2Ni\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   7.95037742\n_cell_length_b   7.95040108\n_cell_length_c   7.95035457\n_cell_angle_alpha   60.00236957\n_cell_angle_beta   60.00235198\n_cell_angle_gamma   60.00253062\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   Ti2Ni\n_chemical_formula_sum   'Ti16 Ni8'\n_cell_volume   355.36290054\n_cell_formula_units_Z   8\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  0.12502449  0.62499412  0.62500016  1.0\n  Ti  Ti1  1  0.62499111  0.12502494  0.62500526  1.0\n  Ti  Ti2  1  0.62499307  0.62500268  0.12501913  1.0\n  Ti  Ti3  1  0.62498720  0.62498789  0.62499621  1.0\n  Ti  Ti4  1  0.81333498  0.81333372  0.18665773  1.0\n  Ti  Ti5  1  0.18666696  0.18666651  0.81334227  1.0\n  Ti  Ti6  1  0.81332915  0.18666302  0.81333977  1.0\n  Ti  Ti7  1  0.18667334  0.81333393  0.18666464  1.0\n  Ti  Ti8  1  0.18666135  0.81332988  0.81334227  1.0\n  Ti  Ti9  1  0.81333822  0.18666989  0.18666076  1.0\n  Ti  Ti10  1  0.43661280  0.43662543  0.06337394  1.0\n  Ti  Ti11  1  0.06338361  0.06337185  0.43662248  1.0\n  Ti  Ti12  1  0.43661644  0.06337319  0.43661757  1.0\n  Ti  Ti13  1  0.06338091  0.43662713  0.06337522  1.0\n  Ti  Ti14  1  0.06337556  0.43662566  0.43661492  1.0\n  Ti  Ti15  1  0.43662410  0.06337266  0.06337826  1.0\n  Ni  Ni16  1  0.77330948  0.40889518  0.40890112  1.0\n  Ni  Ni17  1  0.40890054  0.77329408  0.40890316  1.0\n  Ni  Ni18  1  0.40890145  0.40889729  0.77330227  1.0\n  Ni  Ni19  1  0.40889809  0.40890093  0.40890453  1.0\n  Ni  Ni20  1  0.47669662  0.84110658  0.84110194  1.0\n  Ni  Ni21  1  0.84110332  0.47669480  0.84110261  1.0\n  Ni  Ni22  1  0.84110615  0.84110984  0.47668348  1.0\n  Ni  Ni23  1  0.84108903  0.84109579  0.84109032  1.0\n", "composition": {"Ni": 8.0, "Ti": 16.0}, "description": "", "elements": ["Ni", "Ti"], "formula": "Ti2Ni", "identifiers": {"materials_project_id": "mp-1808"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 5.772864429574979, "energy_above_hull": 0.0, "formation_energy_per_atom": -0.2773286063888894, "is_stable": true, "ordering": "FM", "theoretical": false, "total_magnetization": 3.3005209, "volume": 355.36290053583105}, "record_id": "mp-1808", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 7.950377420334935, "alpha": 60.00236956902643, "b": 7.950401080486408, "beta": 60.00235198027343, "c": 7.950354566172949, "gamma": 60.00253061683288, "matrix": [[-0.00020731, 5.62176515, 5.62176642], [5.62178531, -0.0002206, 5.62177972], [5.62175306, 5.62174619, -0.00018833]], "pbc": [true, true, true], "volume": 355.36290053583105}, "properties": {}, "sites": [{"abc": [0.12502449, 0.62499412, 0.62500016], "label": "Ti", "properties": {"magmom": -0.013}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [7.027153405805844, 4.216312715305042, 4.21632004221474]}, {"abc": [0.62499111, 0.12502494, 0.62500526], "label": "Ti", "properties": {"magmom": -0.013}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [4.216359037089713, 7.027146599891012, 4.216298999942127]}, {"abc": [0.62499307, 0.62500268, 0.12501913], "label": "Ti", "properties": {"magmom": -0.013}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [4.216327994457327, 4.216252202080917, 7.0271689001756075]}, {"abc": [0.6249872, 0.62498789, 0.62499621], "label": "Ti", "properties": {"magmom": -0.013}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [7.026992528889366, 7.026963450159486, 7.026958593601186]}, {"abc": [0.81333498, 0.81333372, 0.18665773], "label": "Ti", "properties": {"magmom": -0.189}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [5.621562611549103, 5.621541206882864, 9.14472713821324]}, {"abc": [0.18666696, 0.18666651, 0.81334227], "label": "Ti", "properties": {"magmom": -0.189}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [5.621769741059336, 5.621760439290789, 2.0986428710229514]}, {"abc": [0.81332915, 0.18666302, 0.81333977], "label": "Ti", "properties": {"magmom": -0.189}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [5.621606153307345, 9.144694046259886, 5.621571707908213]}, {"abc": [0.18667334, 0.81333393, 0.18666464], "label": "Ti", "properties": {"magmom": -0.19}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [5.621732551662251, 2.098635484508865, 5.621782953031491]}, {"abc": [0.18666135, 0.81332988, 0.81334227], "label": "Ti", "properties": {"magmom": -0.189}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [9.14473667000344, 5.621590659248875, 5.621574757646192]}, {"abc": [0.81333822, 0.18666989, 0.18666076], "label": "Ti", "properties": {"magmom": -0.189}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [2.0986101309868532, 5.621714697333803, 5.621779341414272]}, {"abc": [0.4366128, 0.43662543, 0.06337394], "label": "Ti", "properties": {"magmom": -0.19}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [2.810796555266122, 2.810710509254351, 4.909135229978336]}, {"abc": [0.06338361, 0.06337185, 0.43662248], "label": "Ti", "properties": {"magmom": -0.19}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [2.810833558346123, 2.810894553357432, 0.7125082023135998]}, {"abc": [0.43661644, 0.06337319, 0.43661757], "label": "Ti", "properties": {"magmom": -0.189}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [2.8107361138329265, 4.90909426681791, 2.8107435269586936]}, {"abc": [0.06338091, 0.43662713, 0.06337522], "label": "Ti", "properties": {"magmom": -0.19}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [2.810890682848181, 0.7124956726438203, 2.8109222806876635]}, {"abc": [0.06337556, 0.43662566, 0.43661492], "label": "Ti", "properties": {"magmom": -0.189}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [4.909143845521366, 2.8107244579562924, 2.810813647988427]}, {"abc": [0.4366241, 0.06337266, 0.06337826], "label": "Ti", "properties": {"magmom": -0.19}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [0.7124738995939293, 2.810880660705149, 2.8108539023054715]}, {"abc": [0.77330948, 0.40889518, 0.40890112], "label": "Ni", "properties": {"magmom": -0.054}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [4.597301724062934, 6.646012395998646, 6.646006889113481]}, {"abc": [0.40890054, 0.77329408, 0.40890316], "label": "Ni", "properties": {"magmom": -0.054}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [6.645961121056686, 4.597321998723093, 6.645955292699802]}, {"abc": [0.40890145, 0.40889729, 0.77330227], "label": "Ni", "properties": {"magmom": -0.054}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [6.645962411538656, 6.645966808743144, 4.597333297167759]}, {"abc": [0.40889809, 0.40890093, 0.40890453], "label": "Ni", "properties": {"magmom": -0.054}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [4.597428765631662, 4.5973963123196455, 4.597403498337143]}, {"abc": [0.47669662, 0.84110658, 0.84110194], "label": "Ni", "properties": {"magmom": -0.054}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [9.456889196578985, 7.408152523923854, 7.408234559917698]}, {"abc": [0.84110332, 0.4766948, 0.84110261], "label": "Ni", "properties": {"magmom": -0.054}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [7.408172626405604, 9.456845566218973, 7.4082011545414295]}, {"abc": [0.84110615, 0.84110984, 0.47668348], "label": "Ni", "properties": {"magmom": -0.054}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [7.408161385233942, 7.40810923021591, 9.45694677673014]}, {"abc": [0.84108903, 0.84109579, 0.84109032], "label": "Ni", "properties": {"magmom": -0.054}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [9.456687670554414, 9.456615753075912, 9.456702917343788]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Cubic", "hall": "F 4d 2 3 -1d", "number": 227, "point_group": "m-3m", "symbol": "Fd-3m", "symprec": 0.1, "version": "2.7.0"}}}
{"cif": "# generated using pymatgen\ndata_Ti3Ni\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   3.93517500\n_cell_length_b   3.93517500\n_cell_length_c   3.93517500\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   Ti3Ni\n_chemical_formula_sum   'Ti3 Ni1'\n_cell_volume   60.93855495\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  0.50000000  0.50000000  1.0\n  Ti  Ti1  1  0.50000000  0.00000000  0.50000000  1.0\n  Ti  Ti2  1  0.50000000  0.50000000  0.00000000  1.0\n  Ni  Ni3  1  0.00000000  0.00000000  0.00000000  1.0\n", "composition": {"Ni": 1.0, "Ti": 3.0}, "description": "", "elements": ["Ni", "Ti"], "formula": "Ti3Ni", "identifiers": {"materials_project_id": "mp-981209"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 5.512401055024534, "energy_above_hull": 0.12903531729166673, "formation_energy_per_atom": -0.07896113749999945, "is_stable": false, "ordering": "NM", "theoretical": true, "total_magnetization": 0.0653538, "volume": 60.938554954658485}, "record_id": "mp-981209", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 3.935175, "alpha": 90.0, "b": 3.935175, "beta": 90.0, "c": 3.935175, "gamma": 90.0, "matrix": [[3.935175, 0.0, 0.0], [0.0, 3.935175, 0.0], [0.0, 0.0, 3.935175]], "pbc": [true, true, true], "volume": 60.938554954658485}, "properties": {}, "sites": [{"abc": [0.0, 0.5, 0.5], "label": "Ti", "properties": {"magmom": 0.013}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [0.0, 1.9675875, 1.9675875]}, {"abc": [0.5, 0.0, 0.5], "label": "Ti", "properties": {"magmom": 0.013}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [1.9675875, 0.0, 1.9675875]}, {"abc": [0.5, 0.5, 0.0], "label": "Ti", "properties": {"magmom": 0.013}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [1.9675875, 1.9675875, 0.0]}, {"abc": [0.0, 0.0, 0.0], "label": "Ni", "properties": {"magmom": 0.001}, "species": [{"element": "Ni", "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_Ti3Ni\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   5.44601222\n_cell_length_b   5.44601222\n_cell_length_c   4.62493400\n_cell_angle_alpha   90.00000000\n_cell_angle_beta   90.00000000\n_cell_angle_gamma   120.00000272\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   Ti3Ni\n_chemical_formula_sum   'Ti6 Ni2'\n_cell_volume   118.79369280\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  0.17303800  0.34607600  0.25000000  1.0\n  Ti  Ti1  1  0.82696200  0.17303800  0.75000000  1.0\n  Ti  Ti2  1  0.34607600  0.17303800  0.75000000  1.0\n  Ti  Ti3  1  0.82696200  0.65392400  0.75000000  1.0\n  Ti  Ti4  1  0.17303800  0.82696200  0.25000000  1.0\n  Ti  Ti5  1  0.65392400  0.82696200  0.25000000  1.0\n  Ni  Ni6  1  0.66666700  0.33333300  0.25000000  1.0\n  Ni  Ni7  1  0.33333300  0.66666700  0.75000000  1.0\n", "composition": {"Ni": 2.0, "Ti": 6.0}, "description": "", "elements": ["Ni", "Ti"], "formula": "Ti3Ni", "identifiers": {"materials_project_id": "mp-1187671"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 5.655481308876392, "energy_above_hull": 0.13134309229166607, "formation_energy_per_atom": -0.0766533625000001, "is_stable": false, "ordering": "NM", "theoretical": true, "total_magnetization": 0.0217537, "volume": 118.79369280082324}, "record_id": "mp-1187671", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 5.4460122240278706, "alpha": 90.0, "b": 5.4460122240278706, "beta": 90.0, "c": 4.624934, "gamma": 120.00000272154449, "matrix": [[2.723006, -4.716385, 0.0], [2.723006, 4.716385, 0.0], [0.0, 0.0, 4.624934]], "pbc": [true, true, true], "volume": 118.79369280082324}, "properties": {}, "sites": [{"abc": [0.173038, 0.346076, 0.25], "label": "Ti", "properties": {"magmom": -0.003}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [1.413550536684, 0.81611382763, 1.1562335]}, {"abc": [0.826962, 0.173038, 0.75], "label": "Ti", "properties": {"magmom": -0.003}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [2.723006, -3.0841573447399995, 3.4687004999999997]}, {"abc": [0.346076, 0.173038, 0.75], "label": "Ti", "properties": {"magmom": -0.002}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [1.413550536684, -0.81611382763, 3.4687004999999997]}, {"abc": [0.826962, 0.653924, 0.75], "label": "Ti", "properties": {"magmom": -0.003}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [4.032461463315999, -0.8161138276300002, 3.4687004999999997]}, {"abc": [0.173038, 0.826962, 0.25], "label": "Ti", "properties": {"magmom": -0.003}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [2.723006, 3.0841573447399995, 1.1562335]}, {"abc": [0.653924, 0.826962, 0.25], "label": "Ti", "properties": {"magmom": -0.002}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [4.032461463315999, 0.8161138276300002, 1.1562335]}, {"abc": [0.666667, 0.333333, 0.25], "label": "Ni", "properties": {"magmom": 0.0}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [2.723006, -1.5721314775900002, 1.1562335]}, {"abc": [0.333333, 0.666667, 0.75], "label": "Ni", "properties": {"magmom": 0.0}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [2.723006, 1.5721314775900002, 3.4687004999999997]}], "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_Ti3Ni4\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   6.65670246\n_cell_length_b   6.65670394\n_cell_length_c   6.65670356\n_cell_angle_alpha   113.92230740\n_cell_angle_beta   113.92231621\n_cell_angle_gamma   113.92231063\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   Ti3Ni4\n_chemical_formula_sum   'Ti6 Ni8'\n_cell_volume   180.23709626\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  0.49797352  0.89409935  0.76043256  1.0\n  Ti  Ti1  1  0.23956744  0.50202648  0.10590065  1.0\n  Ti  Ti2  1  0.50202648  0.10590065  0.23956744  1.0\n  Ti  Ti3  1  0.10590065  0.23956744  0.50202648  1.0\n  Ti  Ti4  1  0.89409935  0.76043256  0.49797352  1.0\n  Ti  Ti5  1  0.76043256  0.49797352  0.89409935  1.0\n  Ni  Ni6  1  0.58135014  0.74086847  0.05836492  1.0\n  Ni  Ni7  1  0.41864986  0.25913153  0.94163508  1.0\n  Ni  Ni8  1  0.74086847  0.05836492  0.58135014  1.0\n  Ni  Ni9  1  0.05836492  0.58135014  0.74086847  1.0\n  Ni  Ni10  1  0.25913153  0.94163508  0.41864986  1.0\n  Ni  Ni11  1  0.00000000  0.00000000  0.00000000  1.0\n  Ni  Ni12  1  0.94163508  0.41864986  0.25913153  1.0\n  Ni  Ni13  1  0.50000000  0.50000000  0.50000000  1.0\n", "composition": {"Ni": 8.0, "Ti": 6.0}, "description": "", "elements": ["Ni", "Ti"], "formula": "Ti3Ni4", "identifiers": {"materials_project_id": "mp-567653"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 6.971992104105049, "energy_above_hull": 0.007696926964285922, "formation_energy_per_atom": -0.41299813285714243, "is_stable": false, "ordering": "Unknown", "theoretical": false, "total_magnetization": 1e-07, "volume": 180.23709625747745}, "record_id": "mp-567653", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 6.656702455884058, "alpha": 113.92230740170551, "b": 6.656703940900525, "beta": 113.92231621192602, "c": 6.656703559121781, "gamma": 113.92231063429769, "matrix": [[6.08685945, -0.01124542, -2.69475475], [-4.13679129, 4.46501764, -2.69486227], [-0.00497151, -0.01119439, 6.65669229]], "pbc": [true, true, true], "volume": 180.23709625747745}, "properties": {}, "sites": [{"abc": [0.49797352, 0.89409935, 0.76043256], "label": "Ti", "properties": {}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [-0.6713880754892625, 3.978056869635917, 1.3105744468762182]}, {"abc": [0.23956744, 0.50202648, 0.10590065], "label": "Ti", "properties": {}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [-0.6190919198775326, 2.2376775592886293, -1.2935196760172611]}, {"abc": [0.50202648, 0.10590065, 0.23956744], "label": "Ti", "properties": {}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [2.6164847254892636, 0.4645209603640828, -0.04349917687621807]}, {"abc": [0.10590065, 0.23956744, 0.50202648], "label": "Ti", "properties": {}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [-0.3489339566115397, 1.0628620680746714, 2.4108582639997636]}, {"abc": [0.89409935, 0.76043256, 0.49797352], "label": "Ti", "properties": {}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [2.2940306066115403, 3.3797157619253286, -1.1437829939997628]}, {"abc": [0.76043256, 0.49797352, 0.89409935], "label": "Ti", "properties": {}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [2.5641885698775333, 2.2049002707113714, 2.56059494601726]}, {"abc": [0.58135014, 0.74086847, 0.05836492], "label": "Ni", "properties": {}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [0.47348819790276786, 3.3007999013016533, -3.174617225043325]}, {"abc": [0.41864986, 0.25913153, 0.94163508], "label": "Ni", "properties": {}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [1.4716084520972326, 1.141777928698347, 4.441692495043325]}, {"abc": [0.74086847, 0.05836492, 0.58135014], "label": "Ni", "properties": {}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [4.265228567094483, 0.24576116005356682, 1.7161247452711192]}, {"abc": [0.05836492, 0.58135014, 0.74086847], "label": "Ni", "properties": {}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [-2.053348365749076, 2.5867887214859198, 3.2077957288045083]}, {"abc": [0.25913153, 0.94163508, 0.41864986], "label": "Ni", "properties": {}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [-2.3201319170944825, 4.196816669946433, -0.4490494752711194]}, {"abc": [0.0, 0.0, 0.0], "label": "Ni", "properties": {}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [0.0, 0.0, 0.0]}, {"abc": [0.94163508, 0.41864986, 0.25913153], "label": "Ni", "properties": {}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [3.998445015749077, 1.85578910851408, -1.9407204588045082]}, {"abc": [0.5, 0.5, 0.5], "label": "Ni", "properties": {}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [0.9725483250000003, 2.221288915, 0.6335376350000002]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Trigonal", "hall": "-R 3", "number": 148, "point_group": "-3", "symbol": "R-3", "symprec": 0.1, "version": "2.7.0"}}}
{"cif": "# generated using pymatgen\ndata_TiNi\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   2.98806613\n_cell_length_b   2.98806613\n_cell_length_c   2.98806613\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   TiNi\n_chemical_formula_sum   'Ti1 Ni1'\n_cell_volume   26.67906557\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  0.50000000  0.50000000  1.0\n  Ni  Ni1  1  0.00000000  -0.00000000  0.00000000  1.0\n", "composition": {"Ni": 1.0, "Ti": 1.0}, "description": "", "elements": ["Ni", "Ti"], "formula": "TiNi", "identifiers": {"materials_project_id": "mp-571"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 6.632455209649653, "energy_above_hull": 0.048494374999999756, "formation_energy_per_atom": -0.3473606516666665, "is_stable": false, "ordering": "Unknown", "theoretical": false, "total_magnetization": 0.000481, "volume": 26.679065565689605}, "record_id": "mp-571", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 2.98806613, "alpha": 90.0, "b": 2.98806613, "beta": 90.0, "c": 2.98806613, "gamma": 90.0, "matrix": [[2.98806613, -0.0, 0.0], [0.0, 2.98806613, -0.0], [-0.0, -0.0, 2.98806613]], "pbc": [true, true, true], "volume": 26.679065565689605}, "properties": {}, "sites": [{"abc": [0.5, 0.5, 0.5], "label": "Ti", "properties": {}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [1.494033065, 1.494033065, 1.494033065]}, {"abc": [0.0, -0.0, 0.0], "label": "Ni", "properties": {}, "species": [{"element": "Ni", "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_TiNi\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   7.24654160\n_cell_length_b   7.24654160\n_cell_length_c   5.39742000\n_cell_angle_alpha   90.00000000\n_cell_angle_beta   90.00000000\n_cell_angle_gamma   119.99999635\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   TiNi\n_chemical_formula_sum   'Ti9 Ni9'\n_cell_volume   245.45870638\n_cell_formula_units_Z   9\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  0.01809300  1.0\n  Ti  Ti1  1  0.00000000  0.00000000  0.93574200  1.0\n  Ti  Ti2  1  0.33333300  0.66666700  0.01809300  1.0\n  Ti  Ti3  1  0.00000000  0.68523100  0.63548100  1.0\n  Ti  Ti4  1  0.31476900  0.31476900  0.63548100  1.0\n  Ti  Ti5  1  0.68523100  0.00000000  0.63548100  1.0\n  Ti  Ti6  1  0.34573400  0.00000000  0.33304500  1.0\n  Ti  Ti7  1  0.00000000  0.34573400  0.33304500  1.0\n  Ti  Ti8  1  0.65426600  0.65426600  0.33304500  1.0\n  Ni  Ni9  1  0.66666700  0.33333300  0.55801000  1.0\n  Ni  Ni10  1  0.00000000  0.00000000  0.38444200  1.0\n  Ni  Ni11  1  0.33333300  0.66666700  0.55801000  1.0\n  Ni  Ni12  1  0.00000000  0.68781000  0.11916400  1.0\n  Ni  Ni13  1  0.31219000  0.31219000  0.11916400  1.0\n  Ni  Ni14  1  0.68781000  0.00000000  0.11916400  1.0\n  Ni  Ni15  1  0.35958000  0.00000000  0.84063800  1.0\n  Ni  Ni16  1  0.00000000  0.35958000  0.84063800  1.0\n  Ni  Ni17  1  0.64042000  0.64042000  0.84063800  1.0\n", "composition": {"Ni": 9.0, "Ti": 9.0}, "description": "", "elements": ["Ni", "Ti"], "formula": "TiNi", "identifiers": {"materials_project_id": "mp-597"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 6.487972621051326, "energy_above_hull": 0.022700761666666125, "formation_energy_per_atom": -0.37315426500000054, "is_stable": false, "ordering": "FM", "theoretical": true, "total_magnetization": 2.4006454, "volume": 245.4587063808582}, "record_id": "mp-597", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 7.246541600250564, "alpha": 90.0, "b": 7.246541600250564, "beta": 90.0, "c": 5.39742, "gamma": 119.999996350368, "matrix": [[3.623271, -6.275689, 0.0], [3.623271, 6.275689, 0.0], [0.0, 0.0, 5.39742]], "pbc": [true, true, true], "volume": 245.4587063808582}, "properties": {}, "sites": [{"abc": [0.666667, 0.333333, 0.018093], "label": "Ti", "properties": {"magmom": 0.054}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [3.623271, -2.0919005171259997, 0.09765552006000001]}, {"abc": [0.0, 0.0, 0.935742], "label": "Ti", "properties": {"magmom": 0.236}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [0.0, 0.0, 5.0505925856400005]}, {"abc": [0.333333, 0.666667, 0.018093], "label": "Ti", "properties": {"magmom": 0.054}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [3.623271, 2.0919005171259997, 0.09765552006000001]}, {"abc": [0.0, 0.685231, 0.635481], "label": "Ti", "properties": {"magmom": 0.274}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [2.482777610601, 4.300296649159, 3.42995785902]}, {"abc": [0.314769, 0.314769, 0.635481], "label": "Ti", "properties": {"magmom": 0.273}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [2.2809867787980003, 0.0, 3.42995785902]}, {"abc": [0.685231, 0.0, 0.635481], "label": "Ti", "properties": {"magmom": 0.276}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [2.482777610601, -4.300296649159, 3.42995785902]}, {"abc": [0.345734, 0.0, 0.333045], "label": "Ti", "properties": {"magmom": 0.248}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [1.252687975914, -2.169719060726, 1.7975837439]}, {"abc": [0.0, 0.345734, 0.333045], "label": "Ti", "properties": {"magmom": 0.249}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [1.252687975914, 2.169719060726, 1.7975837439]}, {"abc": [0.654266, 0.654266, 0.333045], "label": "Ti", "properties": {"magmom": 0.25}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [4.741166048172, 0.0, 1.7975837439]}, {"abc": [0.666667, 0.333333, 0.55801], "label": "Ni", "properties": {"magmom": 0.005}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [3.623271, -2.0919005171259997, 3.0118143342000003]}, {"abc": [0.0, 0.0, 0.384442], "label": "Ni", "properties": {"magmom": -0.029}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [0.0, 0.0, 2.0749949396400003]}, {"abc": [0.333333, 0.666667, 0.55801], "label": "Ni", "properties": {"magmom": 0.005}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [3.623271, 2.0919005171259997, 3.0118143342000003]}, {"abc": [0.0, 0.68781, 0.119164], "label": "Ni", "properties": {"magmom": 0.017}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [2.49212202651, 4.31648165109, 0.64317815688]}, {"abc": [0.31219, 0.31219, 0.119164], "label": "Ni", "properties": {"magmom": 0.017}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [2.26229794698, 0.0, 0.64317815688]}, {"abc": [0.68781, 0.0, 0.119164], "label": "Ni", "properties": {"magmom": 0.017}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [2.49212202651, -4.31648165109, 0.64317815688]}, {"abc": [0.35958, 0.0, 0.840638], "label": "Ni", "properties": {"magmom": 0.047}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [1.30285578618, -2.25661225062, 4.53727635396]}, {"abc": [0.0, 0.35958, 0.840638], "label": "Ni", "properties": {"magmom": 0.048}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [1.30285578618, 2.25661225062, 4.53727635396]}, {"abc": [0.64042, 0.64042, 0.840638], "label": "Ni", "properties": {"magmom": 0.048}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [4.64083042764, 0.0, 4.53727635396]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Trigonal", "hall": "P 3 -2", "number": 157, "point_group": "3m", "symbol": "P31m", "symprec": 0.1, "version": "2.7.0"}}}
{"cif": "# generated using pymatgen\ndata_TiNi\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   2.89168664\n_cell_length_b   3.96696035\n_cell_length_c   4.82562680\n_cell_angle_alpha   90.00000000\n_cell_angle_beta   105.22958986\n_cell_angle_gamma   90.00000000\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   TiNi\n_chemical_formula_sum   'Ti2 Ni2'\n_cell_volume   53.41171910\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  0.63045201  0.75000000  0.78292620  1.0\n  Ti  Ti1  1  0.36954799  0.25000000  0.21707380  1.0\n  Ni  Ni2  1  0.92337785  0.75000000  0.32889776  1.0\n  Ni  Ni3  1  0.07662215  0.25000000  0.67110224  1.0\n", "composition": {"Ni": 2.0, "Ti": 2.0}, "description": "", "elements": ["Ni", "Ti"], "formula": "TiNi", "identifiers": {"materials_project_id": "mp-1048"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 6.62580086786019, "energy_above_hull": 0.0, "formation_energy_per_atom": -0.3958550266666663, "is_stable": true, "ordering": "Unknown", "theoretical": false, "total_magnetization": 0.0, "volume": 53.41171910495046}, "record_id": "mp-1048", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 2.891686635284807, "alpha": 90.0, "b": 3.96696035, "beta": 105.22958985853171, "c": 4.825626802439518, "gamma": 90.0, "matrix": [[2.83050293, 0.0, -0.59169651], [0.0, 3.96696035, 0.0], [-0.28806889, 0.0, 4.8170209]], "pbc": [true, true, true], "volume": 53.41171910495046}, "properties": {}, "sites": [{"abc": [0.63045201, 0.75, 0.7829262], "label": "Ti", "properties": {}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [1.5589595801434712, 2.9752202624999997, 3.3983356145180954]}, {"abc": [0.36954799, 0.25, 0.2170738], "label": "Ti", "properties": {}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [0.9834744598565288, 0.9917400875, 0.8269887754819052]}, {"abc": [0.92337785, 0.75, 0.32889776], "label": "Ni", "properties": {}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [2.518878497275414, 2.9752202624999997, 1.0379479326268806]}, {"abc": [0.07662215, 0.25, 0.67110224], "label": "Ni", "properties": {}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [0.023555542724585904, 0.9917400875, 3.1873764573731194]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Monoclinic", "hall": "-P 2yb", "number": 11, "point_group": "2/m", "symbol": "P2_1/m", "symprec": 0.1, "version": "2.7.0"}}}
{"cif": "# generated using pymatgen\ndata_TiNi\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   7.21891958\n_cell_length_b   7.21892387\n_cell_length_c   5.31250682\n_cell_angle_alpha   89.99935317\n_cell_angle_beta   89.99916706\n_cell_angle_gamma   119.99564796\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   TiNi\n_chemical_formula_sum   'Ti9 Ni9'\n_cell_volume   239.76944721\n_cell_formula_units_Z   9\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  0.00000075  0.00000226  -0.00000667  1.0\n  Ti  Ti1  1  0.33332466  0.66665881  0.05128167  1.0\n  Ti  Ti2  1  0.66666893  0.33333919  0.94872161  1.0\n  Ti  Ti3  1  0.33175379  0.98482244  0.34895781  1.0\n  Ti  Ti4  1  0.01516726  0.34691995  0.34897433  1.0\n  Ti  Ti5  1  0.65307069  0.66824398  0.34896775  1.0\n  Ti  Ti6  1  0.66825650  0.01518200  0.65103931  1.0\n  Ti  Ti7  1  0.98483518  0.65307625  0.65103303  1.0\n  Ti  Ti8  1  0.34691826  0.33175157  0.65103345  1.0\n  Ni  Ni9  1  0.00001074  0.99999588  0.49997144  1.0\n  Ni  Ni10  1  0.33334053  0.66669459  0.59933823  1.0\n  Ni  Ni11  1  0.66665290  0.33329901  0.40066745  1.0\n  Ni  Ni12  1  0.30961971  0.97032545  0.86286060  1.0\n  Ni  Ni13  1  0.02968283  0.33929508  0.86287925  1.0\n  Ni  Ni14  1  0.66071569  0.69041857  0.86286421  1.0\n  Ni  Ni15  1  0.69038839  0.02968823  0.13713739  1.0\n  Ni  Ni16  1  0.97032171  0.66071021  0.13713554  1.0\n  Ni  Ni17  1  0.33927148  0.30957655  0.13714159  1.0\n", "composition": {"Ni": 9.0, "Ti": 9.0}, "description": "", "elements": ["Ni", "Ti"], "formula": "TiNi", "identifiers": {"materials_project_id": "mp-2716"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 6.641919498628276, "energy_above_hull": 0.02476340944444555, "formation_energy_per_atom": -0.3710916172222206, "is_stable": false, "ordering": "Unknown", "theoretical": false, "total_magnetization": 3.4928622, "volume": 239.7694472097384}, "record_id": "mp-2716", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 7.218919582581141, "alpha": 89.99935317375848, "b": 7.218923873981777, "beta": 89.9991670627208, "c": 5.312506820442763, "gamma": 119.99564795990685, "matrix": [[7.21891958, 0.00018574, 5.26e-05], [-3.60914792, 6.25195275, 4.088e-05], [3.852e-05, 5.675e-05, 5.31250682]], "pbc": [true, true, true], "volume": 239.76944720973842}, "properties": {}, "sites": [{"abc": [7.5e-07, 2.26e-06, -6.67e-06], "label": "Ti", "properties": {}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [-2.7427415425999997e-06, 1.4129173997499998e-05, -3.54342886506e-05]}, {"abc": [0.33332466, 0.66665881, 0.05128167], "label": "Ti", "properties": {}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [0.00017563247959572452, 4.167984202448349, 0.2724790075052582]}, {"abc": [0.66666893, 0.33333919, 0.94872161], "label": "Ti", "properties": {}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [3.6095954926680816, 2.084198532641698, 5.040138717098185]}, {"abc": [0.33175379, 0.98482244, 0.34895781], "label": "Ti", "properties": {}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [-1.1594524886702753, 6.157144785324383, 1.8538984553079656]}, {"abc": [0.01516726, 0.34691995, 0.34897433], "label": "Ti", "properties": {}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [-1.1425807432688615, 2.168949756892462, 1.8539434880153627]}, {"abc": [0.65307069, 0.66824398, 0.34896775], "label": "Ti", "properties": {}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [2.3026868629333186, 4.177970893701718, 1.8539552211672516]}, {"abc": [0.6682565, 0.015182, 0.65103931], "label": "Ti", "properties": {}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [4.769320926625051, 0.0950782150936525, 3.4586865453951545]}, {"abc": [0.98483518, 0.65307625, 0.65103303], "label": "Ti", "properties": {}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [4.75242225247824, 4.083221726557973, 3.458695912007833]}, {"abc": [0.34691826, 0.33175157, 0.65103345], "label": "Ti", "properties": {}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [1.30705960875979, 2.0741965231242174, 3.4586514530777865]}, {"abc": [1.074e-05, 0.99999588, 0.49997144], "label": "Ni", "properties": {}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [-3.6090362602144115, 6.251955367328738, 2.656142565201719]}, {"abc": [0.33334053, 0.66669459, 0.59933823], "label": "Ni", "properties": {}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [0.0001821725594443083, 4.168239002475217, 3.184033222548446]}, {"abc": [0.6666529, 0.33329901, 0.40066745], "label": "Ni", "properties": {}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [3.6096036779043965, 2.083916224129211, 2.128597251883078]}, {"abc": [0.30961971, 0.97032545, 0.8628606], "label": "Ni", "properties": {}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [-1.2668950553273306, 6.066535341626473, 4.5840087751104335]}, {"abc": [0.02968283, 0.33929508, 0.86287925], "label": "Ni", "properties": {}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [-1.0102549314627123, 2.1213112901537516, 4.584067332161214]}, {"abc": [0.66071569, 0.69041857, 0.86286421], "label": "Ni", "properties": {}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [2.277863923038705, 4.316635966238746, 4.584034978315348]}, {"abc": [0.69038839, 0.02968823, 0.13713739], "label": "Ni", "properties": {}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [4.876714335354958, 0.18574542647757358, 0.7285808477361562]}, {"abc": [0.97032171, 0.66071021, 0.13713554], "label": "Ni", "properties": {}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [4.6200787935348195, 4.130917024358888, 0.7286115402697136]}, {"abc": [0.33927148, 0.30957655, 0.13714159], "label": "Ni", "properties": {}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [1.3318712510883493, 1.9355287621779405, 0.7285961333498558]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Trigonal", "hall": "-P 3", "number": 147, "point_group": "-3", "symbol": "P-3", "symprec": 0.1, "version": "2.7.0"}}}
{"cif": "# generated using pymatgen\ndata_TiNi\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   2.85620424\n_cell_length_b   4.08604235\n_cell_length_c   4.58675763\n_cell_angle_alpha   90.00006215\n_cell_angle_beta   90.00009919\n_cell_angle_gamma   90.00007297\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   TiNi\n_chemical_formula_sum   'Ti2 Ni2'\n_cell_volume   53.53008280\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  0.25000000  0.27440606  1.0\n  Ti  Ti1  1  0.50000000  0.75000000  0.72558994  1.0\n  Ni  Ni2  1  0.00000000  0.25000000  0.82097241  1.0\n  Ni  Ni3  1  -0.00000000  0.75000000  0.17903059  1.0\n", "composition": {"Ni": 2.0, "Ti": 2.0}, "description": "", "elements": ["Ni", "Ti"], "formula": "TiNi", "identifiers": {"materials_project_id": "mp-603347"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 6.61115014693016, "energy_above_hull": 0.017404175000000244, "formation_energy_per_atom": -0.37845085166666603, "is_stable": false, "ordering": "Unknown", "theoretical": true, "total_magnetization": 0.0, "volume": 53.530082804701415}, "record_id": "mp-603347", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 2.8562042400015155, "alpha": 90.00006214902847, "b": 4.086042350001098, "beta": 90.00009918988769, "c": 4.5867576300030946, "gamma": 90.00007297333731, "matrix": [[2.85620424, -2.03e-06, -2.13e-06], [-2.3e-06, 4.08604235, -1.92e-06], [-4.52e-06, -2.82e-06, 4.58675763]], "pbc": [true, true, true], "volume": 53.53008280470142}, "properties": {}, "sites": [{"abc": [0.5, 0.25, 0.27440606], "label": "Ti", "properties": {}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [1.4281003046846086, 1.0215087986749107, 1.258632544423238]}, {"abc": [0.5, 0.75, 0.72558994], "label": "Ti", "properties": {}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [1.4280971153334712, 3.0645287013363687, 3.3281026885462426]}, {"abc": [0.0, 0.25, 0.82097241], "label": "Ni", "properties": {}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [-4.2857952932e-06, 1.0215082723578037, 3.765600985586988]}, {"abc": [-0.0, 0.75, 0.17903059], "label": "Ni", "properties": {}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [-2.5342182668e-06, 3.064531257633736, 0.8211684846859016]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Orthorhombic", "hall": "-P 2a 2a", "number": 51, "point_group": "mmm", "symbol": "Pmma", "symprec": 0.1, "version": "2.7.0"}}}
{"cif": "# generated using pymatgen\ndata_TiNi\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   2.73984900\n_cell_length_b   4.69040250\n_cell_length_c   12.79301857\n_cell_angle_alpha   89.99409912\n_cell_angle_beta   90.09492109\n_cell_angle_gamma   94.96047383\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   TiNi\n_chemical_formula_sum   'Ti6 Ni6'\n_cell_volume   163.78703023\n_cell_formula_units_Z   6\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  0.57786400  0.79727100  0.08241600  1.0\n  Ti  Ti1  1  0.42213600  0.20272900  0.91758400  1.0\n  Ti  Ti2  1  0.47902000  0.22423000  0.25118400  1.0\n  Ti  Ti3  1  0.40625700  0.19489600  0.58509000  1.0\n  Ti  Ti4  1  0.59374300  0.80510400  0.41491000  1.0\n  Ti  Ti5  1  0.52098000  0.77577000  0.74881600  1.0\n  Ni  Ni6  1  0.99277900  0.67283800  0.91517300  1.0\n  Ni  Ni7  1  0.98842600  0.66606300  0.58230200  1.0\n  Ni  Ni8  1  0.05377000  0.68934000  0.24759900  1.0\n  Ni  Ni9  1  0.00722100  0.32716200  0.08482700  1.0\n  Ni  Ni10  1  0.01157400  0.33393700  0.41769800  1.0\n  Ni  Ni11  1  0.94623000  0.31066000  0.75240100  1.0\n", "composition": {"Ni": 6.0, "Ti": 6.0}, "description": "", "elements": ["Ni", "Ti"], "formula": "TiNi", "identifiers": {"materials_project_id": "mp-640189"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 6.48211426081416, "energy_above_hull": 0.01896827916666677, "formation_energy_per_atom": -0.3768867474999986, "is_stable": false, "ordering": "NM", "theoretical": false, "total_magnetization": 0.1026319, "volume": 163.7870302312609}, "record_id": "mp-640189", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 2.739849, "alpha": 89.99409912343607, "b": 4.690402497058115, "beta": 90.09492109310852, "c": 12.793018566348053, "gamma": 94.96047383267143, "matrix": [[2.739849, 0.0, 0.0], [-0.405572, -4.672835, 0.0], [-0.021194, 0.000517, -12.793001]], "pbc": [true, true, true], "volume": 163.7870302312609}, "properties": {}, "sites": [{"abc": [0.577864, 0.797271, 0.082416], "label": "Ti", "properties": {"magmom": 0.001}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [1.2581625838200001, -3.7254732242129998, -1.0543479704160001]}, {"abc": [0.422136, 0.202729, 0.917584], "label": "Ti", "properties": {"magmom": 0.001}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [1.0549204161799999, -0.946844775787, -11.738653029584]}, {"abc": [0.47902, 0.22423, 0.251184], "label": "Ti", "properties": {"magmom": 0.006}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [1.2161774647239998, -1.0476599299220002, -3.213397163184]}, {"abc": [0.406257, 0.194896, 0.58509], "label": "Ti", "properties": {"magmom": 0.035}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [1.021638077221, -0.9104143586300001, -7.48505695509]}, {"abc": [0.593743, 0.805104, 0.41491], "label": "Ti", "properties": {"magmom": 0.035}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [1.2914449227790001, -3.76190364137, -5.30794404491]}, {"abc": [0.52098, 0.77577, 0.748816], "label": "Ti", "properties": {"magmom": 0.006}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [1.096905535276, -3.624658070078, -9.579603836816]}, {"abc": [0.992779, 0.672838, 0.915173], "label": "Ni", "properties": {"magmom": -0.0}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [2.4277841204729995, -3.143587811289, -11.707809104173]}, {"abc": [0.988426, 0.666063, 0.582302], "label": "Ni", "properties": {"magmom": 0.004}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [2.42566017605, -3.112101448471, -7.449390068302]}, {"abc": [0.05377, 0.68934, 0.247599], "label": "Ni", "properties": {"magmom": 0.003}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [-0.13750293495599997, -3.2210440702170002, -3.1675342545990004]}, {"abc": [0.007221, 0.327162, 0.084827], "label": "Ni", "properties": {"magmom": -0.0}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [-0.11470112047299999, -1.5287301887109999, -1.085191895827]}, {"abc": [0.011574, 0.333937, 0.417698], "label": "Ni", "properties": {"magmom": 0.004}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [-0.11257717604999999, -1.560216551529, -5.3436109316980005]}, {"abc": [0.94623, 0.31066, 0.752401], "label": "Ni", "properties": {"magmom": 0.003}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [2.4505859349560004, -1.451273929783, -9.625466745401]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Triclinic", "hall": "-P 1", "number": 2, "point_group": "-1", "symbol": "P-1", "symprec": 0.1, "version": "2.7.0"}}}
{"cif": "# generated using pymatgen\ndata_TiNi\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   2.73580300\n_cell_length_b   2.73580300\n_cell_length_c   3.58141000\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   TiNi\n_chemical_formula_sum   'Ti1 Ni1'\n_cell_volume   26.80548595\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  0.50000000  0.50000000  1.0\n  Ni  Ni1  1  0.00000000  0.00000000  0.00000000  1.0\n", "composition": {"Ni": 1.0, "Ti": 1.0}, "description": "", "elements": ["Ni", "Ti"], "formula": "TiNi", "identifiers": {"materials_project_id": "mp-998945"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 6.60117513799821, "energy_above_hull": 0.06664096999999991, "formation_energy_per_atom": -0.32921405666666637, "is_stable": false, "ordering": "NM", "theoretical": true, "total_magnetization": 0.1468845, "volume": 26.805485947673503}, "record_id": "mp-998945", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 2.735803, "alpha": 90.0, "b": 2.735803, "beta": 90.0, "c": 3.58141, "gamma": 90.0, "matrix": [[2.735803, 0.0, 0.0], [0.0, 2.735803, 0.0], [0.0, 0.0, 3.58141]], "pbc": [true, true, true], "volume": 26.805485947673503}, "properties": {}, "sites": [{"abc": [0.5, 0.5, 0.5], "label": "Ti", "properties": {"magmom": 0.108}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [1.3679015, 1.3679015, 1.790705]}, {"abc": [0.0, 0.0, 0.0], "label": "Ni", "properties": {"magmom": 0.03}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [0.0, 0.0, 0.0]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Tetragonal", "hall": "-P 4 2", "number": 123, "point_group": "4/mmm", "symbol": "P4/mmm", "symprec": 0.1, "version": "2.7.0"}}}
{"cif": "# generated using pymatgen\ndata_TiNi\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   2.89871771\n_cell_length_b   3.98704034\n_cell_length_c   4.89508157\n_cell_angle_alpha   90.00000000\n_cell_angle_beta   107.01033474\n_cell_angle_gamma   90.00000000\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   TiNi\n_chemical_formula_sum   'Ti2 Ni2'\n_cell_volume   54.09895115\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  0.35861578  0.25000000  0.71523373  1.0\n  Ti  Ti1  1  0.64138422  0.75000000  0.28476627  1.0\n  Ni  Ni2  1  0.08463766  0.25000000  0.17072496  1.0\n  Ni  Ni3  1  0.91536234  0.75000000  0.82927504  1.0\n", "composition": {"Ni": 2.0, "Ti": 2.0}, "description": "", "elements": ["Ni", "Ti"], "formula": "TiNi", "identifiers": {"materials_project_id": "mp-1067248"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 6.541631718577623, "energy_above_hull": 0.0020067824999996375, "formation_energy_per_atom": -0.39384824416666664, "is_stable": false, "ordering": "Unknown", "theoretical": true, "total_magnetization": 0.0, "volume": 54.098951152272214}, "record_id": "mp-1067248", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 2.8987177133426507, "alpha": 90.0, "b": 3.98704034, "beta": 107.01033473907283, "c": 4.895081567163263, "gamma": 90.0, "matrix": [[2.89871631, -0.00285233, 0.0], [0.0, 0.0, 3.98704034], [-1.43663302, -4.67952018, 0.0]], "pbc": [true, true, true], "volume": 54.098951152272214}, "properties": {}, "sites": [{"abc": [0.35861578, 0.25, 0.71523373], "label": "Ti", "properties": {}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [0.011997016973607222, -3.3479735634994388, 0.996760085]}, {"abc": [0.64138422, 0.75, 0.28476627], "label": "Ti", "properties": {}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [1.4500862730263928, -1.3343989465005612, 2.990280255]}, {"abc": [0.08463766, 0.25, 0.17072496], "label": "Ni", "properties": {}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [7.145060805541226e-05, -0.7991523100864406, 0.996760085]}, {"abc": [0.91536234, 0.75, 0.82927504], "label": "Ni", "properties": {}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [1.462011839391945, -3.883220199913559, 2.990280255]}], "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_TiNi\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   3.82194600\n_cell_length_b   3.82194600\n_cell_length_c   3.63625000\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   TiNi\n_chemical_formula_sum   'Ti2 Ni2'\n_cell_volume   53.11569000\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  0.00000000  0.50000000  0.48080100  1.0\n  Ti  Ti1  1  0.50000000  0.00000000  0.51919900  1.0\n  Ni  Ni2  1  0.50000000  0.50000000  0.00000000  1.0\n  Ni  Ni3  1  0.00000000  0.00000000  0.00000000  1.0\n", "composition": {"Ni": 2.0, "Ti": 2.0}, "description": "", "elements": ["Ni", "Ti"], "formula": "TiNi", "identifiers": {"materials_project_id": "mp-1067475"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 6.662728372859174, "energy_above_hull": 0.07174623499999999, "formation_energy_per_atom": -0.3241087916666663, "is_stable": false, "ordering": "NM", "theoretical": true, "total_magnetization": 0.0045972, "volume": 53.1156899988733}, "record_id": "mp-1067475", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 3.821946, "alpha": 90.0, "b": 3.821946, "beta": 90.0, "c": 3.63625, "gamma": 90.0, "matrix": [[3.821946, 0.0, 0.0], [0.0, 3.821946, 0.0], [0.0, 0.0, 3.63625]], "pbc": [true, true, true], "volume": 53.1156899988733}, "properties": {}, "sites": [{"abc": [0.0, 0.5, 0.480801], "label": "Ti", "properties": {"magmom": 0.002}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [0.0, 1.910973, 1.7483126362499999]}, {"abc": [0.5, 0.0, 0.519199], "label": "Ti", "properties": {"magmom": 0.002}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [1.910973, 0.0, 1.8879373637499999]}, {"abc": [0.5, 0.5, 0.0], "label": "Ni", "properties": {"magmom": 0.0}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [1.910973, 1.910973, 0.0]}, {"abc": [0.0, 0.0, 0.0], "label": "Ni", "properties": {"magmom": 0.0}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [0.0, 0.0, 0.0]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Tetragonal", "hall": "P 4ab 2ab -1ab", "number": 129, "point_group": "4/mmm", "symbol": "P4/nmm", "symprec": 0.1, "version": "2.7.0"}}}
{"cif": "# generated using pymatgen\ndata_TiNi\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   2.79988600\n_cell_length_b   4.17109013\n_cell_length_c   4.67097924\n_cell_angle_alpha   89.89054516\n_cell_angle_beta   95.55133370\n_cell_angle_gamma   89.98201905\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   TiNi\n_chemical_formula_sum   'Ti2 Ni2'\n_cell_volume   54.29443885\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  0.56460800  0.25044700  0.28832200  1.0\n  Ti  Ti1  1  0.43539200  0.74955300  0.71167800  1.0\n  Ni  Ni2  1  0.02095900  0.75054000  0.17804700  1.0\n  Ni  Ni3  1  0.97904100  0.24946000  0.82195300  1.0\n", "composition": {"Ni": 2.0, "Ti": 2.0}, "description": "", "elements": ["Ni", "Ti"], "formula": "TiNi", "identifiers": {"materials_project_id": "mp-1179013"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 6.518078504672996, "energy_above_hull": 0.010050409999999843, "formation_energy_per_atom": -0.38580461666666643, "is_stable": false, "ordering": "NM", "theoretical": false, "total_magnetization": 0.0126132, "volume": 54.29443885123011}, "record_id": "mp-1179013", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 2.799886, "alpha": 89.89054515852976, "b": 4.1710901344725215, "beta": 95.55133370165592, "c": 4.670979235349372, "gamma": 89.98201904677296, "matrix": [[2.799886, 0.0, 0.0], [0.001309, 0.008133, -4.171082], [-0.451859, 4.649072, 0.0]], "pbc": [true, true, true], "volume": 54.29443885123011}, "properties": {}, "sites": [{"abc": [0.564608, 0.250447, 0.288322], "label": "Ti", "properties": {"magmom": 0.003}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [1.450884979213, 1.3424666226350002, -1.044634973654]}, {"abc": [0.435392, 0.749553, 0.711678], "label": "Ti", "properties": {"magmom": 0.003}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [0.8984510207869998, 3.3147383773650003, -3.1264470263460002]}, {"abc": [0.020959, 0.75054, 0.178047], "label": "Ni", "properties": {"magmom": 0.002}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [-0.02078687183900002, 0.8338574642040001, -3.13056388428]}, {"abc": [0.979041, 0.24946, 0.821953], "label": "Ni", "properties": {"magmom": 0.002}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [2.3701228718389995, 3.8233475357960005, -1.04051811572]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Monoclinic", "hall": "-P 2yb", "number": 11, "point_group": "2/m", "symbol": "P2_1/m", "symprec": 0.1, "version": "2.7.0"}}}
{"cif": "# generated using pymatgen\ndata_TiNi\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   5.39045900\n_cell_length_b   7.24928679\n_cell_length_c   7.25190304\n_cell_angle_alpha   119.95809840\n_cell_angle_beta   90.11799842\n_cell_angle_gamma   90.04025326\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   TiNi\n_chemical_formula_sum   'Ti9 Ni9'\n_cell_volume   245.51898372\n_cell_formula_units_Z   9\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  0.97374100  0.99928500  0.99925300  1.0\n  Ti  Ti1  1  0.06881000  0.66618800  0.33296800  1.0\n  Ti  Ti2  1  0.96735000  0.33310400  0.66584700  1.0\n  Ti  Ti3  1  0.36024400  0.66883800  0.01408400  1.0\n  Ti  Ti4  1  0.36101400  0.34733600  0.33478400  1.0\n  Ti  Ti5  1  0.36294900  0.98582800  0.65399100  1.0\n  Ti  Ti6  1  0.66074300  0.32710800  0.99200500  1.0\n  Ti  Ti7  1  0.66046700  0.66507800  0.67265900  1.0\n  Ti  Ti8  1  0.66030600  0.00769900  0.33490900  1.0\n  Ni  Ni9  1  0.43786900  0.00248100  0.00208500  1.0\n  Ni  Ni10  1  0.61422300  0.66589100  0.33217000  1.0\n  Ni  Ni11  1  0.42681000  0.33390800  0.66913800  1.0\n  Ni  Ni12  1  0.88144400  0.66851100  0.02262800  1.0\n  Ni  Ni13  1  0.88115900  0.35212900  0.32806600  1.0\n  Ni  Ni14  1  0.88324900  0.97653200  0.64543700  1.0\n  Ni  Ni15  1  0.15411900  0.30685900  0.97268800  1.0\n  Ni  Ni16  1  0.15435500  0.66609700  0.69330700  1.0\n  Ni  Ni17  1  0.15414800  0.02712700  0.33398000  1.0\n", "composition": {"Ni": 9.0, "Ti": 9.0}, "description": "", "elements": ["Ni", "Ti"], "formula": "TiNi", "identifiers": {"materials_project_id": "mp-1189328"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 6.486379759625843, "energy_above_hull": 0.022365216111110975, "formation_energy_per_atom": -0.3734898105555552, "is_stable": false, "ordering": "FM", "theoretical": false, "total_magnetization": 2.5261134, "volume": 245.51898371882365}, "record_id": "mp-1189328", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 5.390459, "alpha": 119.95809840411108, "b": 7.249286789048561, "beta": 90.1179984160121, "c": 7.251903041143752, "gamma": 90.04025326043192, "matrix": [[5.390459, 0.0, 0.0], [-0.005093, 7.249285, 0.0], [-0.014935, -3.621369, 6.282958]], "pbc": [true, true, true], "volume": 245.51898371882365}, "properties": {}, "sites": [{"abc": [0.973741, 0.999285, 0.999253], "label": "Ti", "properties": {"magmom": 0.048}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [5.228897735059, 3.625437923868, 6.278264630373999]}, {"abc": [0.06881, 0.666188, 0.332968], "label": "Ti", "properties": {"magmom": 0.206}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [0.36255171122599994, 3.6235866823880003, 2.092023959344]}, {"abc": [0.96735, 0.333104, 0.665847], "label": "Ti", "properties": {"magmom": 0.074}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [5.202819590033, 0.003488146097000655, 4.183488735426]}, {"abc": [0.360244, 0.668838, 0.014084], "label": "Ti", "properties": {"magmom": 0.269}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [1.9382637755220002, 4.797593919834001, 0.088489180472]}, {"abc": [0.361014, 0.347336, 0.334784], "label": "Ti", "properties": {"magmom": 0.282}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [1.939262184138, 1.3055612554639997, 2.103433811072]}, {"abc": [0.362949, 0.985828, 0.653991], "label": "Ti", "properties": {"magmom": 0.286}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [1.9416735260020002, 4.778205399301001, 4.108997985378]}, {"abc": [0.660743, 0.327108, 0.992005], "label": "Ti", "properties": {"magmom": 0.254}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [3.545226495318, -1.221117037065, 6.23272575079]}, {"abc": [0.660467, 0.665078, 0.672659], "label": "Ti", "properties": {"magmom": 0.334}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [3.546786879934, 2.3853935190590003, 4.226288245322]}, {"abc": [0.660306, 0.007699, 0.334909], "label": "Ti", "properties": {"magmom": 0.304}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [3.5543113435319995, -1.157016825206, 2.104219180822]}, {"abc": [0.437869, 0.002481, 0.002085], "label": "Ni", "properties": {"magmom": 0.003}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [2.360271116663, 0.01043492172, 0.01309996743]}, {"abc": [0.614223, 0.665891, 0.33217], "label": "Ni", "properties": {"magmom": -0.036}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [3.302591556544, 3.6243234972050002, 2.08701015886]}, {"abc": [0.42681, 0.333908, 0.669138], "label": "Ni", "properties": {"magmom": -0.005}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [2.289007636316, -0.002601354142000023, 4.204165950204]}, {"abc": [0.881444, 0.668511, 0.022628], "label": "Ni", "properties": {"magmom": 0.02}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [4.747645067093, 4.764282426903001, 0.142170773624]}, {"abc": [0.881159, 0.352129, 0.328066], "label": "Ni", "properties": {"magmom": 0.021}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [4.743158403273999, 1.3646354354110004, 2.0612248992280002]}, {"abc": [0.883249, 0.976532, 0.645437], "label": "Ni", "properties": {"magmom": 0.018}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [4.746504442219999, 4.741793236367, 4.0552535626460005]}, {"abc": [0.154119, 0.306859, 0.972688], "label": "Ni", "properties": {"magmom": 0.056}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [0.814682222454, -1.297953824057, 6.111357851104]}, {"abc": [0.154355, 0.666097, 0.693307], "label": "Ni", "properties": {"magmom": 0.065}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [0.8182973268789999, 2.3180065133620005, 4.356018762106]}, {"abc": [0.154148, 0.027127, 0.33398], "label": "Ni", "properties": {"magmom": 0.061}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [0.8258023248209999, -1.0128134644250002, 2.09838231284]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Trigonal", "hall": "P 3", "number": 143, "point_group": "3", "symbol": "P3", "symprec": 0.1, "version": "2.7.0"}}}
{"cif": "# generated using pymatgen\ndata_TiNi\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   7.18206583\n_cell_length_b   7.18206583\n_cell_length_c   7.18206583\n_cell_angle_alpha   129.61724790\n_cell_angle_beta   129.61724790\n_cell_angle_gamma   74.01940248\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   TiNi\n_chemical_formula_sum   'Ti8 Ni8'\n_cell_volume   214.38407203\n_cell_formula_units_Z   8\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  0.72900253  0.72900253  -0.00000000  1.0\n  Ti  Ti1  1  0.27099747  0.27099747  0.00000000  1.0\n  Ti  Ti2  1  0.75000000  0.25000000  0.50000000  1.0\n  Ti  Ti3  1  0.25000000  0.75000000  0.50000000  1.0\n  Ti  Ti4  1  -0.00000000  0.50000000  0.50000000  1.0\n  Ti  Ti5  1  0.50000000  -0.00000000  0.50000000  1.0\n  Ti  Ti6  1  0.50000000  0.50000000  0.00000000  1.0\n  Ti  Ti7  1  -0.00000000  -0.00000000  0.00000000  1.0\n  Ni  Ni8  1  0.09442579  0.09442579  0.44743592  1.0\n  Ni  Ni9  1  0.64699087  0.64699087  0.55256408  1.0\n  Ni  Ni10  1  0.09442579  0.64699087  0.00000000  1.0\n  Ni  Ni11  1  0.64699087  0.09442579  -0.00000000  1.0\n  Ni  Ni12  1  0.90557421  0.90557421  0.55256408  1.0\n  Ni  Ni13  1  0.35300913  0.35300913  0.44743592  1.0\n  Ni  Ni14  1  0.90557421  0.35300913  0.00000000  1.0\n  Ni  Ni15  1  0.35300913  0.90557421  0.00000000  1.0\n", "composition": {"Ni": 8.0, "Ti": 8.0}, "description": "", "elements": ["Ni", "Ti"], "formula": "TiNi", "identifiers": {"materials_project_id": "mp-1190013"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 6.603016939585126, "energy_above_hull": 0.03457125624999957, "formation_energy_per_atom": -0.3612837704166667, "is_stable": false, "ordering": "Unknown", "theoretical": false, "total_magnetization": 2.8183241, "volume": 214.38407203100164}, "record_id": "mp-1190013", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 7.182065825559758, "alpha": 129.61724790166065, "b": 7.182065825559758, "beta": 129.61724790166065, "c": 7.182065825559758, "gamma": 74.01940248240035, "matrix": [[-3.05699673, 3.05699673, 5.73512088], [3.05699673, -3.05699673, 5.73512088], [3.05699673, 3.05699673, -5.73512088]], "pbc": [true, true, true], "volume": 214.38407203100164}, "properties": {}, "sites": [{"abc": [0.72900253, 0.72900253, -0.0], "label": "Ti", "properties": {}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [0.0, 0.0, 8.361835262751654]}, {"abc": [0.27099747, 0.27099747, 0.0], "label": "Ti", "properties": {}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [0.0, 0.0, 3.1084064972483474]}, {"abc": [0.75, 0.25, 0.5], "label": "Ti", "properties": {}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [0.0, 3.05699673, 2.86756044]}, {"abc": [0.25, 0.75, 0.5], "label": "Ti", "properties": {}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [3.05699673, 0.0, 2.86756044]}, {"abc": [-0.0, 0.5, 0.5], "label": "Ti", "properties": {}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [3.05699673, 0.0, 0.0]}, {"abc": [0.5, -0.0, 0.5], "label": "Ti", "properties": {}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [0.0, 3.05699673, 0.0]}, {"abc": [0.5, 0.5, 0.0], "label": "Ti", "properties": {}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [0.0, 0.0, 5.73512088]}, {"abc": [-0.0, -0.0, 0.0], "label": "Ti", "properties": {}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [0.0, 0.0, 0.0]}, {"abc": [0.09442579, 0.09442579, 0.44743592], "label": "Ni", "properties": {}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [1.3678101443245414, 1.3678101443245414, -1.4830124475750193]}, {"abc": [0.64699087, 0.64699087, 0.55256408], "label": "Ni", "properties": {}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [1.6891865856754584, 1.6891865856754584, 4.252119902666741]}, {"abc": [0.09442579, 0.64699087, 0.0], "label": "Ni", "properties": {}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [1.6891896426721884, -1.6891896426721884, 4.2521141675458605]}, {"abc": [0.64699087, 0.09442579, -0.0], "label": "Ni", "properties": {}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [-1.6891896426721884, 1.6891896426721884, 4.2521141675458605]}, {"abc": [0.90557421, 0.90557421, 0.55256408], "label": "Ni", "properties": {}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [1.6891865856754584, 1.6891865856754584, 7.2181333275750195]}, {"abc": [0.35300913, 0.35300913, 0.44743592], "label": "Ni", "properties": {}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [1.3678101443245414, 1.3678101443245414, 1.4830009773332593]}, {"abc": [0.90557421, 0.35300913, 0.0], "label": "Ni", "properties": {}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [-1.6891896426721884, 1.6891896426721884, 7.21812759245414]}, {"abc": [0.35300913, 0.90557421, 0.0], "label": "Ni", "properties": {}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [1.6891896426721884, -1.6891896426721884, 7.21812759245414]}], "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_TiNi\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   4.50383120\n_cell_length_b   4.50383120\n_cell_length_c   4.75514200\n_cell_angle_alpha   90.00000000\n_cell_angle_beta   90.00000000\n_cell_angle_gamma   119.99998822\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   TiNi\n_chemical_formula_sum   'Ti3 Ni3'\n_cell_volume   83.53305861\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  Ti  Ti0  1  0.00000000  0.00000000  0.72434700  1.0\n  Ti  Ti1  1  0.33333300  0.66666700  0.14724600  1.0\n  Ti  Ti2  1  0.66666700  0.33333300  0.14724600  1.0\n  Ni  Ni3  1  0.00000000  0.00000000  0.21423400  1.0\n  Ni  Ni4  1  0.66666700  0.33333300  0.65346300  1.0\n  Ni  Ni5  1  0.33333300  0.66666700  0.65346300  1.0\n", "composition": {"Ni": 3.0, "Ti": 3.0}, "description": "", "elements": ["Ni", "Ti"], "formula": "TiNi", "identifiers": {"materials_project_id": "mp-1216890"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 6.354886688063281, "energy_above_hull": 0.2964604583333337, "formation_energy_per_atom": -0.099394568333332, "is_stable": false, "ordering": "NM", "theoretical": true, "total_magnetization": 0.0006686, "volume": 83.5330586139858}, "record_id": "mp-1216890", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 4.50383119773377, "alpha": 90.0, "b": 4.50383119773377, "beta": 90.0, "c": 4.755142, "gamma": 119.99998821503165, "matrix": [[2.251916, -3.900432, 0.0], [2.251916, 3.900432, 0.0], [0.0, 0.0, 4.755142]], "pbc": [true, true, true], "volume": 83.5330586139858}, "properties": {}, "sites": [{"abc": [0.0, 0.0, 0.724347], "label": "Ti", "properties": {"magmom": 0.0}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [0.0, 0.0, 3.444372842274]}, {"abc": [0.333333, 0.666667, 0.147246], "label": "Ti", "properties": {"magmom": 0.0}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [2.251916, 1.300146600288, 0.700175638932]}, {"abc": [0.666667, 0.333333, 0.147246], "label": "Ti", "properties": {"magmom": 0.0}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [2.251916, -1.300146600288, 0.700175638932]}, {"abc": [0.0, 0.0, 0.214234], "label": "Ni", "properties": {"magmom": 0.0}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [0.0, 0.0, 1.018713091228]}, {"abc": [0.666667, 0.333333, 0.653463], "label": "Ni", "properties": {"magmom": -0.0}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [2.251916, -1.300146600288, 3.107309356746]}, {"abc": [0.333333, 0.666667, 0.653463], "label": "Ni", "properties": {"magmom": -0.0}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [2.251916, 1.300146600288, 3.107309356746]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Hexagonal", "hall": "P 6 -2", "number": 183, "point_group": "6mm", "symbol": "P6mm", "symprec": 0.1, "version": "2.7.0"}}}
{"cif": "# generated using pymatgen\ndata_TiNi3\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   5.05360022\n_cell_length_b   5.05360238\n_cell_length_c   8.23143202\n_cell_angle_alpha   90.00000000\n_cell_angle_beta   90.00000000\n_cell_angle_gamma   120.00000576\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   TiNi3\n_chemical_formula_sum   'Ti4 Ni12'\n_cell_volume   182.05723950\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  0.66666700  0.33333300  0.75000000  1.0\n  Ti  Ti1  1  0.33333300  0.66666700  0.25000000  1.0\n  Ti  Ti2  1  0.00000000  -0.00000000  0.50000000  1.0\n  Ti  Ti3  1  0.00000000  -0.00000000  0.00000000  1.0\n  Ni  Ni4  1  0.50000000  0.50000000  0.00000000  1.0\n  Ni  Ni5  1  0.50000000  -0.00000000  0.50000000  1.0\n  Ni  Ni6  1  0.82784972  0.65569743  0.25000000  1.0\n  Ni  Ni7  1  0.17215028  0.82784972  0.75000000  1.0\n  Ni  Ni8  1  0.65569743  0.82784972  0.75000000  1.0\n  Ni  Ni9  1  0.34430257  0.17215028  0.25000000  1.0\n  Ni  Ni10  1  0.82784972  0.17215028  0.25000000  1.0\n  Ni  Ni11  1  0.17215028  0.34430257  0.75000000  1.0\n  Ni  Ni12  1  0.00000000  0.50000000  0.00000000  1.0\n  Ni  Ni13  1  0.00000000  0.50000000  0.50000000  1.0\n  Ni  Ni14  1  0.50000000  0.50000000  0.50000000  1.0\n  Ni  Ni15  1  0.50000000  -0.00000000  0.00000000  1.0\n", "composition": {"Ni": 12.0, "Ti": 4.0}, "description": "", "elements": ["Ni", "Ti"], "formula": "TiNi3", "identifiers": {"materials_project_id": "mp-1409"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 8.170464981296893, "energy_above_hull": 0.0, "formation_energy_per_atom": -0.48279514270833346, "is_stable": true, "ordering": "Unknown", "theoretical": false, "total_magnetization": 0.0, "volume": 182.05723949689516}, "record_id": "mp-1409", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 5.05360022, "alpha": 90.0, "b": 5.053602377016667, "beta": 90.0, "c": 8.23143202, "gamma": 120.0000057622693, "matrix": [[5.05360022, -1e-08, 0.0], [-2.52680162, 4.37654779, 0.0], [0.0, 0.0, 8.23143202]], "pbc": [true, true, true], "volume": 182.05723949689516}, "properties": {}, "sites": [{"abc": [0.666667, 0.333333, 0.75], "label": "Ti", "properties": {}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [2.52680213346728, 1.4588477978174, 6.173574015]}, {"abc": [0.333333, 0.666667, 0.25], "label": "Ti", "properties": {}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [-3.533467280325553e-06, 2.9176999821826, 2.057858005]}, {"abc": [0.0, -0.0, 0.5], "label": "Ti", "properties": {}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [0.0, 0.0, 4.11571601]}, {"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, 0.0], "label": "Ni", "properties": {}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [1.2633993, 2.18827389, 0.0]}, {"abc": [0.5, -0.0, 0.5], "label": "Ni", "properties": {}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [2.52680011, -5e-09, 4.11571601]}, {"abc": [0.82784972, 0.65569743, 0.25], "label": "Ni", "properties": {}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [2.5268041987651015, 2.8696911298966827, 2.057858005]}, {"abc": [0.17215028, 0.82784972, 0.75], "label": "Ni", "properties": {}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [-1.221833320731485, 3.623123860796616, 6.173574015]}, {"abc": [0.65569743, 0.82784972, 0.75], "label": "Ni", "properties": {}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [1.221820662888888, 3.6231238559611443, 6.173574015]}, {"abc": [0.34430257, 0.17215028, 0.25], "label": "Ni", "properties": {}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [1.3049779371111117, 0.7534239240388554, 2.057858005]}, {"abc": [0.82784972, 0.17215028, 0.25], "label": "Ni", "properties": {}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [3.748631920731485, 0.7534239192033839, 2.057858005]}, {"abc": [0.17215028, 0.34430257, 0.75], "label": "Ni", "properties": {}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [-5.598765101755276e-06, 1.5068566501033176, 6.173574015]}, {"abc": [0.0, 0.5, 0.0], "label": "Ni", "properties": {}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [-1.26340081, 2.188273895, 0.0]}, {"abc": [0.0, 0.5, 0.5], "label": "Ni", "properties": {}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [-1.26340081, 2.188273895, 4.11571601]}, {"abc": [0.5, 0.5, 0.5], "label": "Ni", "properties": {}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [1.2633993, 2.18827389, 4.11571601]}, {"abc": [0.5, -0.0, 0.0], "label": "Ni", "properties": {}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [2.52680011, -5e-09, 0.0]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Hexagonal", "hall": "-P 6c 2c", "number": 194, "point_group": "6/mmm", "symbol": "P6_3/mmc", "symprec": 0.1, "version": "2.7.0"}}}
{"cif": "# generated using pymatgen\ndata_TiNi4\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   2.57206980\n_cell_length_b   2.57206980\n_cell_length_c   10.47320330\n_cell_angle_alpha   90.00000000\n_cell_angle_beta   97.05331187\n_cell_angle_gamma   120.00000000\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   TiNi4\n_chemical_formula_sum   'Ti1 Ni4'\n_cell_volume   59.39715403\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  Ni  Ni1  1  0.80711500  0.40355700  0.21067200  1.0\n  Ni  Ni2  1  0.60247800  0.80123900  0.40371800  1.0\n  Ni  Ni3  1  0.39752200  0.19876100  0.59628200  1.0\n  Ni  Ni4  1  0.19288500  0.59644300  0.78932800  1.0\n", "composition": {"Ni": 4.0, "Ti": 1.0}, "description": "", "elements": ["Ni", "Ti"], "formula": "TiNi4", "identifiers": {"materials_project_id": "mp-1216809"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 7.901653983181243, "energy_above_hull": 0.36352455350000046, "formation_energy_per_atom": -0.022711560666667196, "is_stable": false, "ordering": "FM", "theoretical": true, "total_magnetization": 1.064144, "volume": 59.39715403407646}, "record_id": "mp-1216809", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 2.572069803867694, "alpha": 90.0, "b": 2.572069803867694, "beta": 97.05331187199057, "c": 10.473203295551606, "gamma": 120.00000000000001, "matrix": [[-1.818728, -1.818728, 0.0], [0.0, 1.818728, -1.818728], [7.198101, -5.379374, -5.379374]], "pbc": [true, true, true], "volume": 59.39715403407645}, "properties": {}, "sites": [{"abc": [0.0, 0.0, 0.0], "label": "Ti", "properties": {"magmom": -0.055}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [0.0, 0.0, 0.0]}, {"abc": [0.807115, 0.403557, 0.210672], "label": "Ni", "properties": {"magmom": 0.078}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [0.04851568415200003, -1.867245713552, -1.867243894824]}, {"abc": [0.602478, 0.801239, 0.403718], "label": "Ni", "properties": {"magmom": 0.538}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [1.8102593315340003, -1.8102579165240005, -3.6289859165240004]}, {"abc": [0.397522, 0.198761, 0.596282], "label": "Ni", "properties": {"magmom": 0.537}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [3.569113668466, -3.5691160834759996, -3.5691160834759996]}, {"abc": [0.192885, 0.596443, 0.789328], "label": "Ni", "properties": {"magmom": 0.085}, "species": [{"element": "Ni", "occu": 1.0}], "xyz": [5.330857315848, -3.512128286448, -5.3308581051760004]}], "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"}}}