raw/materials_project/materials_project-part-171.jsonl

{"cif": "# generated using pymatgen\ndata_Ti2Al\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   4.46184379\n_cell_length_b   4.46184379\n_cell_length_c   4.46184379\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   Ti2Al\n_chemical_formula_sum   'Ti2 Al1'\n_cell_volume   62.80989775\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  Ti  Ti1  1  0.25000000  0.25000000  0.25000000  1.0\n  Al  Al2  1  0.75000000  0.75000000  0.75000000  1.0\n", "composition": {"Al": 1.0, "Ti": 2.0}, "description": "", "elements": ["Al", "Ti"], "formula": "Ti2Al", "identifiers": {"materials_project_id": "mp-1008753"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 3.244296735204609, "energy_above_hull": 0.8942426866666668, "formation_energy_per_atom": 0.5471105313888884, "is_stable": false, "ordering": "FM", "theoretical": true, "total_magnetization": 2.9953549, "volume": 62.80989774999998}, "record_id": "mp-1008753", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 4.461843789287115, "alpha": 60.00000000000001, "b": 4.461843789287115, "beta": 60.00000000000001, "c": 4.461843789287115, "gamma": 60.00000000000001, "matrix": [[0.0, 3.155, 3.155], [3.155, 0.0, 3.155], [3.155, 3.155, 0.0]], "pbc": [true, true, true], "volume": 62.80989774999998}, "properties": {}, "sites": [{"abc": [0.0, 0.0, 0.0], "label": "Ti", "properties": {"magmom": 1.228}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [0.0, 0.0, 0.0]}, {"abc": [0.25, 0.25, 0.25], "label": "Ti", "properties": {"magmom": 1.351}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [1.5775, 1.5775, 1.5775]}, {"abc": [0.75, 0.75, 0.75], "label": "Al", "properties": {"magmom": -0.053}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [4.7325, 4.7325, 4.7325]}], "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_Ti2Al3\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   6.11879100\n_cell_length_b   6.11879100\n_cell_length_c   10.29645148\n_cell_angle_alpha   107.28537181\n_cell_angle_beta   107.28537181\n_cell_angle_gamma   90.00000000\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   Ti2Al3\n_chemical_formula_sum   'Ti8 Al12'\n_cell_volume   349.80914601\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  0.29235000  0.52408800  0.58470100  1.0\n  Ti  Ti1  1  0.29235000  0.06061200  0.58470100  1.0\n  Ti  Ti2  1  0.31061200  0.04235000  0.08470100  1.0\n  Ti  Ti3  1  0.95765000  0.68938800  0.91529900  1.0\n  Ti  Ti4  1  0.95765000  0.22591200  0.91529900  1.0\n  Ti  Ti5  1  0.77408800  0.04235000  0.08470100  1.0\n  Ti  Ti6  1  0.93938800  0.70765000  0.41529900  1.0\n  Ti  Ti7  1  0.47591200  0.70765000  0.41529900  1.0\n  Al  Al8  1  0.80104400  0.07721200  0.60208900  1.0\n  Al  Al9  1  0.80104400  0.52487700  0.60208900  1.0\n  Al  Al10  1  0.77487700  0.55104400  0.10208900  1.0\n  Al  Al11  1  0.44895600  0.22512300  0.89791100  1.0\n  Al  Al12  1  0.44895600  0.67278800  0.89791100  1.0\n  Al  Al13  1  0.32721200  0.55104400  0.10208900  1.0\n  Al  Al14  1  0.47512300  0.19895600  0.39791100  1.0\n  Al  Al15  1  0.92278800  0.19895600  0.39791100  1.0\n  Al  Al16  1  0.12500000  0.37500000  0.25000000  1.0\n  Al  Al17  1  0.12500000  0.87500000  0.25000000  1.0\n  Al  Al18  1  0.12500000  0.87500000  0.75000000  1.0\n  Al  Al19  1  0.62500000  0.87500000  0.75000000  1.0\n", "composition": {"Al": 12.0, "Ti": 8.0}, "description": "", "elements": ["Al", "Ti"], "formula": "Ti2Al3", "identifiers": {"materials_project_id": "mp-1208324"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 3.3547635620566103, "energy_above_hull": 0.3241961100000008, "formation_energy_per_atom": -0.13822970816666783, "is_stable": false, "ordering": "NM", "theoretical": true, "total_magnetization": 1.4930513, "volume": 349.80914601176966}, "record_id": "mp-1208324", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 6.118791, "alpha": 107.28537180871741, "b": 6.118791, "beta": 107.28537180871741, "c": 10.296451484219988, "gamma": 90.0, "matrix": [[6.118791, 0.0, 0.0], [0.0, 6.118791, 0.0], [-3.059396, -3.059396, 9.343292]], "pbc": [true, true, true], "volume": 349.80914601176966}, "properties": {}, "sites": [{"abc": [0.29235, 0.524088, 0.584701], "label": "Ti", "properties": {"magmom": 0.155}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [-3.351746000079814e-06, 1.417953037012, 5.463032175692001]}, {"abc": [0.29235, 0.060612, 0.584701], "label": "Ti", "properties": {"magmom": 0.161}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [-3.351746000079814e-06, -1.417959740504, 5.463032175692001]}, {"abc": [0.310612, 0.04235, 0.084701], "label": "Ti", "properties": {"magmom": 0.161}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [1.6414360094959999, -3.101745999989358e-06, 0.791386175692]}, {"abc": [0.95765, 0.689388, 0.915299], "label": "Ti", "properties": {"magmom": 0.16}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [3.059398101746, 1.4179589905040002, 8.551905824308]}, {"abc": [0.95765, 0.225912, 0.915299], "label": "Ti", "properties": {"magmom": 0.154}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [3.059398101746, -1.4179537870119998, 8.551905824308]}, {"abc": [0.774088, 0.04235, 0.084701], "label": "Ti", "properties": {"magmom": 0.154}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [4.477348787012, -3.101745999989358e-06, 0.791386175692]}, {"abc": [0.939388, 0.70765, 0.415299], "label": "Ti", "properties": {"magmom": 0.161}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [4.4773547405039995, 3.059398351746, 3.8802598243079998]}, {"abc": [0.475912, 0.70765, 0.415299], "label": "Ti", "properties": {"magmom": 0.154}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [1.641441962988, 3.059398351746, 3.8802598243079998]}, {"abc": [0.801044, 0.077212, 0.602089], "label": "Al", "properties": {"magmom": -0.004}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [3.05939213956, -1.3695845875519999, 5.625493336988]}, {"abc": [0.801044, 0.524877, 0.602089], "label": "Al", "properties": {"magmom": -0.004}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [3.05939213956, 1.3695839854630003, 5.625493336988]}, {"abc": [0.774877, 0.551044, 0.102089], "label": "Al", "properties": {"magmom": -0.004}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [4.428979735463001, 3.05939238956, 0.953847336988]}, {"abc": [0.448956, 0.225123, 0.897911], "label": "Al", "properties": {"magmom": -0.004}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [2.610439999717329e-06, -1.3695847354630002, 8.389444663012]}, {"abc": [0.448956, 0.672788, 0.897911], "label": "Al", "properties": {"magmom": -0.004}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [2.610439999717329e-06, 1.3695838375520002, 8.389444663012]}, {"abc": [0.327212, 0.551044, 0.102089], "label": "Al", "properties": {"magmom": -0.004}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [1.689811162448, 3.05939238956, 0.953847336988]}, {"abc": [0.475123, 0.198956, 0.397911], "label": "Al", "properties": {"magmom": -0.004}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [1.689811014537, 2.8604399997522734e-06, 3.717798663012]}, {"abc": [0.922788, 0.198956, 0.397911], "label": "Al", "properties": {"magmom": -0.004}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [4.428979587552, 2.8604399997522734e-06, 3.717798663012]}, {"abc": [0.125, 0.375, 0.25], "label": "Al", "properties": {"magmom": -0.003}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [-1.2500000001747225e-07, 1.5296976249999998, 2.335823]}, {"abc": [0.125, 0.875, 0.25], "label": "Al", "properties": {"magmom": -0.003}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [-1.2500000001747225e-07, 4.589093125, 2.335823]}, {"abc": [0.125, 0.875, 0.75], "label": "Al", "properties": {"magmom": -0.003}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [-1.5296981250000001, 3.0593951249999995, 7.007469]}, {"abc": [0.625, 0.875, 0.75], "label": "Al", "properties": {"magmom": -0.003}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [1.529697375, 3.0593951249999995, 7.007469]}], "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_Ti3Al\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   5.74770194\n_cell_length_b   5.74769387\n_cell_length_c   4.63054727\n_cell_angle_alpha   90.00000000\n_cell_angle_beta   90.00000000\n_cell_angle_gamma   120.00047783\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   Ti3Al\n_chemical_formula_sum   'Ti6 Al2'\n_cell_volume   132.47951529\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  0.82990567  0.65979326  0.25000000  1.0\n  Ti  Ti1  1  0.17010809  0.82989598  0.75000000  1.0\n  Ti  Ti2  1  0.65979178  0.82990528  0.75000000  1.0\n  Ti  Ti3  1  0.34020565  0.17009363  0.25000000  1.0\n  Ti  Ti4  1  0.82989468  0.17010531  0.25000000  1.0\n  Ti  Ti5  1  0.17009672  0.34020729  0.75000000  1.0\n  Al  Al6  1  0.33333460  0.66665870  0.25000000  1.0\n  Al  Al7  1  0.66666282  0.33333954  0.75000000  1.0\n", "composition": {"Al": 2.0, "Ti": 6.0}, "description": "", "elements": ["Al", "Ti"], "formula": "Ti3Al", "identifiers": {"materials_project_id": "mp-1823"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 4.2762682095505635, "energy_above_hull": 0.0, "formation_energy_per_atom": -0.29721952625000014, "is_stable": true, "ordering": "Unknown", "theoretical": false, "total_magnetization": 6.3e-06, "volume": 132.4795152877581}, "record_id": "mp-1823", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 5.7477019400408125, "alpha": 90.0, "b": 5.747693872666166, "beta": 90.0, "c": 4.63054727, "gamma": 120.00047782595517, "matrix": [[5.74770194, -2.166e-05, 0.0], [-2.87386969, 4.97763577, 0.0], [0.0, 0.0, 4.63054727]], "pbc": [true, true, true], "volume": 132.4795152877581}, "properties": {}, "sites": [{"abc": [0.82990567, 0.65979326, 0.25], "label": "Ti", "properties": {}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [2.8738905778957107, 3.284192556024098, 1.1576368175]}, {"abc": [0.17010809, 0.82989598, 0.75], "label": "Ti", "properties": {}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [-1.4072823038721516, 4.130916230885975, 3.4729104525]}, {"abc": [0.65979178, 0.82990528, 0.75], "label": "Ti", "properties": {}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [1.4072468641390903, 4.13095191634991, 3.4729104525]}, {"abc": [0.34020565, 0.17009363, 0.25], "label": "Ti", "properties": {}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [1.4665737467848865, 0.846656768082766, 1.1576368175]}, {"abc": [0.82989468, 0.17010531, 0.25], "label": "Ti", "properties": {}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [4.281126767714625, 0.84670430020417, 1.1576368175]}, {"abc": [0.17009672, 0.34020729, 0.75], "label": "Ti", "properties": {}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [-4.6171516403292756e-05, 1.6934242916238083, 3.4729104525]}, {"abc": [0.3333346, 0.6666587, 0.25], "label": "Al", "properties": {}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [1.7695584320742697e-05, 3.3183769714742635, 1.1576368175]}, {"abc": [0.66666282, 0.33333954, 0.75], "label": "Al", "properties": {}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [2.873804783355328, 1.6592283779426644, 3.4729104525]}], "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_Ti3Al\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   4.57042852\n_cell_length_b   4.57042852\n_cell_length_c   4.57042852\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   Ti3Al\n_chemical_formula_sum   'Ti3 Al1'\n_cell_volume   67.50808145\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  0.75000000  0.75000000  1.0\n  Ti  Ti1  1  0.25000000  0.25000000  0.25000000  1.0\n  Ti  Ti2  1  0.00000000  0.00000000  0.00000000  1.0\n  Al  Al3  1  0.50000000  0.50000000  0.50000000  1.0\n", "composition": {"Al": 1.0, "Ti": 3.0}, "description": "", "elements": ["Al", "Ti"], "formula": "Ti3Al", "identifiers": {"materials_project_id": "mp-999027"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 4.195926824209816, "energy_above_hull": 0.11868281749999987, "formation_energy_per_atom": -0.17853670875000027, "is_stable": false, "ordering": "FM", "theoretical": true, "total_magnetization": 1.976298, "volume": 67.50808145330268}, "record_id": "mp-999027", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 4.570428520819683, "alpha": 59.99999999999999, "b": 4.570428520819683, "beta": 59.99999999999999, "c": 4.570428520819683, "gamma": 59.99999999999999, "matrix": [[0.0, 3.231781, 3.231781], [3.231781, 0.0, 3.231781], [3.231781, 3.231781, 0.0]], "pbc": [true, true, true], "volume": 67.50808145330268}, "properties": {}, "sites": [{"abc": [0.75, 0.75, 0.75], "label": "Ti", "properties": {"magmom": 0.259}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [4.8476715, 4.8476715, 4.8476715]}, {"abc": [0.25, 0.25, 0.25], "label": "Ti", "properties": {"magmom": 0.259}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [1.6158905, 1.6158905, 1.6158905]}, {"abc": [0.0, 0.0, 0.0], "label": "Ti", "properties": {"magmom": 1.095}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [0.0, 0.0, 0.0]}, {"abc": [0.5, 0.5, 0.5], "label": "Al", "properties": {"magmom": -0.02}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [3.231781, 3.231781, 3.231781]}], "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_Ti3Al\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   2.92754222\n_cell_length_b   2.92754222\n_cell_length_c   9.22636200\n_cell_angle_alpha   90.00000000\n_cell_angle_beta   90.00000000\n_cell_angle_gamma   120.00000504\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   Ti3Al\n_chemical_formula_sum   'Ti3 Al1'\n_cell_volume   68.48058078\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  0.66666700  0.33333300  0.00000000  1.0\n  Ti  Ti1  1  0.33333300  0.66666700  0.75059400  1.0\n  Ti  Ti2  1  0.33333300  0.66666700  0.24940600  1.0\n  Al  Al3  1  0.66666700  0.33333300  0.50000000  1.0\n", "composition": {"Al": 1.0, "Ti": 3.0}, "description": "", "elements": ["Al", "Ti"], "formula": "Ti3Al", "identifiers": {"materials_project_id": "mp-1217072"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 4.13634006316601, "energy_above_hull": 0.15354548749999886, "formation_energy_per_atom": -0.1436740387500013, "is_stable": false, "ordering": "NM", "theoretical": true, "total_magnetization": 0.0602224, "volume": 68.48058077798461}, "record_id": "mp-1217072", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 2.9275422228751884, "alpha": 90.0, "b": 2.9275422228751884, "beta": 90.0, "c": 9.226362, "gamma": 120.0000050367518, "matrix": [[1.463771, -2.535326, 0.0], [1.463771, 2.535326, 0.0], [0.0, 0.0, 9.226362]], "pbc": [true, true, true], "volume": 68.48058077798461}, "properties": {}, "sites": [{"abc": [0.666667, 0.333333, 0.0], "label": "Ti", "properties": {"magmom": -0.005}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [1.463771, -0.845110356884, 0.0]}, {"abc": [0.333333, 0.666667, 0.750594], "label": "Ti", "properties": {"magmom": 0.01}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [1.463771, 0.845110356884, 6.9252519590279995]}, {"abc": [0.333333, 0.666667, 0.249406], "label": "Ti", "properties": {"magmom": 0.01}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [1.463771, 0.845110356884, 2.301110040972]}, {"abc": [0.666667, 0.333333, 0.5], "label": "Al", "properties": {"magmom": 0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [1.463771, -0.845110356884, 4.613181]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Hexagonal", "hall": "P -6 2", "number": 187, "point_group": "-6m2", "symbol": "P-6m2", "symprec": 0.1, "version": "2.7.0"}}}
{"cif": "# generated using pymatgen\ndata_Ti3Al5\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   3.89538318\n_cell_length_b   3.89538318\n_cell_length_c   8.32602421\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   Ti3Al5\n_chemical_formula_sum   'Ti3 Al5'\n_cell_volume   126.33917561\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  0.50000000  1.0\n  Ti  Ti1  1  0.50000000  0.50000000  -0.00000000  1.0\n  Ti  Ti2  1  0.50000000  0.50000000  0.50000000  1.0\n  Al  Al3  1  0.00000000  0.50000000  0.25048797  1.0\n  Al  Al4  1  -0.00000000  0.50000000  0.74951203  1.0\n  Al  Al5  1  0.50000000  -0.00000000  0.25048797  1.0\n  Al  Al6  1  0.50000000  -0.00000000  0.74951203  1.0\n  Al  Al7  1  -0.00000000  -0.00000000  -0.00000000  1.0\n", "composition": {"Al": 5.0, "Ti": 3.0}, "description": "", "elements": ["Al", "Ti"], "formula": "Ti3Al5", "identifiers": {"materials_project_id": "mp-1217081"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 3.6605792582820906, "energy_above_hull": 0.03238265812499819, "formation_energy_per_atom": -0.4339102612500003, "is_stable": false, "ordering": "Unknown", "theoretical": true, "total_magnetization": 0.0011619, "volume": 126.33917561380306}, "record_id": "mp-1217081", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 3.89538318, "alpha": 90.0, "b": 3.89538318, "beta": 90.0, "c": 8.32602421, "gamma": 90.0, "matrix": [[3.89538318, 0.0, 0.0], [0.0, 3.89538318, 0.0], [0.0, 0.0, 8.32602421]], "pbc": [true, true, true], "volume": 126.33917561380306}, "properties": {}, "sites": [{"abc": [-0.0, -0.0, 0.5], "label": "Ti", "properties": {}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [0.0, 0.0, 4.163012105]}, {"abc": [0.5, 0.5, -0.0], "label": "Ti", "properties": {}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [1.94769159, 1.94769159, 0.0]}, {"abc": [0.5, 0.5, 0.5], "label": "Ti", "properties": {}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [1.94769159, 1.94769159, 4.163012105]}, {"abc": [0.0, 0.5, 0.25048797], "label": "Al", "properties": {}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [0.0, 1.94769159, 2.085568902533754]}, {"abc": [-0.0, 0.5, 0.74951203], "label": "Al", "properties": {}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [0.0, 1.94769159, 6.240455307466246]}, {"abc": [0.5, -0.0, 0.25048797], "label": "Al", "properties": {}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [1.94769159, 0.0, 2.085568902533754]}, {"abc": [0.5, -0.0, 0.74951203], "label": "Al", "properties": {}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [1.94769159, 0.0, 6.240455307466246]}, {"abc": [-0.0, -0.0, -0.0], "label": "Al", "properties": {}, "species": [{"element": "Al", "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_Ti3Al5\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   3.90101378\n_cell_length_b   4.01393894\n_cell_length_c   8.08329050\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   Ti3Al5\n_chemical_formula_sum   'Ti3 Al5'\n_cell_volume   126.57164749\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  0.26506523  1.0\n  Ti  Ti1  1  0.00000000  0.50000000  0.73493477  1.0\n  Ti  Ti2  1  0.50000000  0.50000000  0.00000000  1.0\n  Al  Al3  1  0.00000000  0.00000000  -0.00000000  1.0\n  Al  Al4  1  0.00000000  0.00000000  0.50000000  1.0\n  Al  Al5  1  0.50000000  0.50000000  0.50000000  1.0\n  Al  Al6  1  0.50000000  -0.00000000  0.24223368  1.0\n  Al  Al7  1  0.50000000  -0.00000000  0.75776632  1.0\n", "composition": {"Al": 5.0, "Ti": 3.0}, "description": "", "elements": ["Al", "Ti"], "formula": "Ti3Al5", "identifiers": {"materials_project_id": "mp-1217092"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 3.6538559378833613, "energy_above_hull": 0.015235836874998299, "formation_energy_per_atom": -0.4510570825000002, "is_stable": false, "ordering": "Unknown", "theoretical": true, "total_magnetization": 1.88e-05, "volume": 126.5716474931008}, "record_id": "mp-1217092", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 3.90101378, "alpha": 90.0, "b": 4.01393894, "beta": 90.0, "c": 8.0832905, "gamma": 90.0, "matrix": [[3.90101378, -0.0, 0.0], [0.0, 4.01393894, 0.0], [0.0, 0.0, 8.0832905]], "pbc": [true, true, true], "volume": 126.5716474931008}, "properties": {}, "sites": [{"abc": [0.0, 0.5, 0.26506523], "label": "Ti", "properties": {}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [0.0, 2.00696947, 2.142599255539315]}, {"abc": [0.0, 0.5, 0.73493477], "label": "Ti", "properties": {}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [0.0, 2.00696947, 5.940691244460685]}, {"abc": [0.5, 0.5, 0.0], "label": "Ti", "properties": {}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [1.95050689, 2.00696947, 0.0]}, {"abc": [0.0, 0.0, -0.0], "label": "Al", "properties": {}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [0.0, 0.0, 0.0]}, {"abc": [0.0, 0.0, 0.5], "label": "Al", "properties": {}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [0.0, 0.0, 4.04164525]}, {"abc": [0.5, 0.5, 0.5], "label": "Al", "properties": {}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [1.95050689, 2.00696947, 4.04164525]}, {"abc": [0.5, -0.0, 0.24223368], "label": "Al", "properties": {}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [1.95050689, 0.0, 1.9580452043240402]}, {"abc": [0.5, -0.0, 0.75776632], "label": "Al", "properties": {}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [1.95050689, 0.0, 6.125245295675961]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Orthorhombic", "hall": "-P 2 2", "number": 47, "point_group": "mmm", "symbol": "Pmmm", "symprec": 0.1, "version": "2.7.0"}}}
{"cif": "# generated using pymatgen\ndata_Ti5Al11\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   3.90683164\n_cell_length_b   3.90683164\n_cell_length_c   16.40950586\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   Ti5Al11\n_chemical_formula_sum   'Ti5 Al11'\n_cell_volume   250.46375991\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  0.37641989  1.0\n  Ti  Ti1  1  0.00000000  -0.00000000  0.87959604  1.0\n  Ti  Ti2  1  0.00000000  -0.00000000  0.11914919  1.0\n  Ti  Ti3  1  0.50000000  0.50000000  0.61679206  1.0\n  Ti  Ti4  1  0.50000000  0.50000000  0.13379091  1.0\n  Al  Al5  1  0.50000000  -0.00000000  0.00193078  1.0\n  Al  Al6  1  0.00000000  0.50000000  0.49844789  1.0\n  Al  Al7  1  0.50000000  -0.00000000  0.49844789  1.0\n  Al  Al8  1  0.00000000  0.50000000  0.00193078  1.0\n  Al  Al9  1  -0.00000000  0.50000000  0.25000873  1.0\n  Al  Al10  1  0.50000000  -0.00000000  0.74939139  1.0\n  Al  Al11  1  0.50000000  0.00000000  0.25000873  1.0\n  Al  Al12  1  0.00000000  0.50000000  0.74939139  1.0\n  Al  Al13  1  0.00000000  -0.00000000  0.62450941  1.0\n  Al  Al14  1  0.00000000  -0.00000000  0.37426049  1.0\n  Al  Al15  1  0.50000000  0.50000000  0.87592541  1.0\n", "composition": {"Al": 11.0, "Ti": 5.0}, "description": "", "elements": ["Al", "Ti"], "formula": "Ti5Al11", "identifiers": {"materials_project_id": "mp-1217111"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 3.554478329384577, "energy_above_hull": 0.015042714999999873, "formation_energy_per_atom": -0.4479832589583328, "is_stable": false, "ordering": "Unknown", "theoretical": true, "total_magnetization": 4e-07, "volume": 250.46375990923895}, "record_id": "mp-1217111", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 3.90683164, "alpha": 90.0, "b": 3.90683164, "beta": 90.0, "c": 16.40950586, "gamma": 90.0, "matrix": [[3.90683164, 0.0, -0.0], [0.0, 3.90683164, 0.0], [-0.0, 0.0, 16.40950586]], "pbc": [true, true, true], "volume": 250.46375990923895}, "properties": {}, "sites": [{"abc": [0.5, 0.5, 0.37641989], "label": "Ti", "properties": {}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [1.95341582, 1.95341582, 6.176864390775555]}, {"abc": [0.0, -0.0, 0.87959604], "label": "Ti", "properties": {}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [0.0, 0.0, 14.433736372812794]}, {"abc": [0.0, -0.0, 0.11914919], "label": "Ti", "properties": {}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [0.0, 0.0, 1.9551793315192534]}, {"abc": [0.5, 0.5, 0.61679206], "label": "Ti", "properties": {}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [1.95341582, 1.95341582, 10.12125292297147]}, {"abc": [0.5, 0.5, 0.13379091], "label": "Ti", "properties": {}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [1.95341582, 1.95341582, 2.1954427216597328]}, {"abc": [0.5, -0.0, 0.00193078], "label": "Al", "properties": {}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [1.95341582, 0.0, 0.0316831457243708]}, {"abc": [0.0, 0.5, 0.49844789], "label": "Al", "properties": {}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [0.0, 1.95341582, 8.179283571859635]}, {"abc": [0.5, -0.0, 0.49844789], "label": "Al", "properties": {}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [1.95341582, 0.0, 8.179283571859635]}, {"abc": [0.0, 0.5, 0.00193078], "label": "Al", "properties": {}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [0.0, 1.95341582, 0.0316831457243708]}, {"abc": [-0.0, 0.5, 0.25000873], "label": "Al", "properties": {}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [0.0, 1.95341582, 4.102519719986158]}, {"abc": [0.5, -0.0, 0.74939139], "label": "Al", "properties": {}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [1.95341582, 0.0, 12.297142405638544]}, {"abc": [0.5, 0.0, 0.25000873], "label": "Al", "properties": {}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [1.95341582, 0.0, 4.102519719986158]}, {"abc": [0.0, 0.5, 0.74939139], "label": "Al", "properties": {}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [0.0, 1.95341582, 12.297142405638544]}, {"abc": [0.0, -0.0, 0.62450941], "label": "Al", "properties": {}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [0.0, 0.0, 10.247890823020143]}, {"abc": [0.0, -0.0, 0.37426049], "label": "Al", "properties": {}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [0.0, 0.0, 6.141429703821471]}, {"abc": [0.5, 0.5, 0.87592541], "label": "Al", "properties": {}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [1.95341582, 1.95341582, 14.373503148317903]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Tetragonal", "hall": "P 4 -2", "number": 99, "point_group": "4mm", "symbol": "P4mm", "symprec": 0.1, "version": "2.7.0"}}}
{"cif": "# generated using pymatgen\ndata_TiAl\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   2.81075181\n_cell_length_b   2.81075181\n_cell_length_c   4.06642192\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   TiAl\n_chemical_formula_sum   'Ti1 Al1'\n_cell_volume   32.12605775\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  Al  Al1  1  0.00000000  -0.00000000  0.00000000  1.0\n", "composition": {"Al": 1.0, "Ti": 1.0}, "description": "", "elements": ["Al", "Ti"], "formula": "TiAl", "identifiers": {"materials_project_id": "mp-1953"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 3.8687884940458015, "energy_above_hull": 0.0, "formation_energy_per_atom": -0.44695741333333494, "is_stable": true, "ordering": "Unknown", "theoretical": false, "total_magnetization": 4.1e-06, "volume": 32.12605775377784}, "record_id": "mp-1953", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 2.81075181, "alpha": 90.0, "b": 2.81075181, "beta": 90.0, "c": 4.06642192, "gamma": 90.0, "matrix": [[2.81075181, 0.0, 0.0], [0.0, 2.81075181, -0.0], [0.0, -0.0, 4.06642192]], "pbc": [true, true, true], "volume": 32.12605775377784}, "properties": {}, "sites": [{"abc": [0.5, 0.5, 0.5], "label": "Ti", "properties": {}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [1.405375905, 1.405375905, 2.03321096]}, {"abc": [0.0, -0.0, 0.0], "label": "Al", "properties": {}, "species": [{"element": "Al", "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_TiAl\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   3.17906400\n_cell_length_b   3.17906400\n_cell_length_c   3.17906400\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   TiAl\n_chemical_formula_sum   'Ti1 Al1'\n_cell_volume   32.12904474\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  Al  Al1  1  0.50000000  0.50000000  0.50000000  1.0\n", "composition": {"Al": 1.0, "Ti": 1.0}, "description": "", "elements": ["Al", "Ti"], "formula": "TiAl", "identifiers": {"materials_project_id": "mp-1061123"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 3.868428819177267, "energy_above_hull": 0.14089630500000005, "formation_energy_per_atom": -0.3060611083333349, "is_stable": false, "ordering": "NM", "theoretical": false, "total_magnetization": 0.0923969, "volume": 32.129044737935814}, "record_id": "mp-1061123", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 3.179064, "alpha": 90.0, "b": 3.179064, "beta": 90.0, "c": 3.179064, "gamma": 90.0, "matrix": [[3.179064, 0.0, 0.0], [0.0, 3.179064, 0.0], [0.0, 0.0, 3.179064]], "pbc": [true, true, true], "volume": 32.129044737935814}, "properties": {}, "sites": [{"abc": [0.0, 0.0, 0.0], "label": "Ti", "properties": {"magmom": 0.073}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [0.0, 0.0, 0.0]}, {"abc": [0.5, 0.5, 0.5], "label": "Al", "properties": {"magmom": -0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [1.589532, 1.589532, 1.589532]}], "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_TiAl\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   2.86726223\n_cell_length_b   2.86726223\n_cell_length_c   4.67808300\n_cell_angle_alpha   90.00000000\n_cell_angle_beta   90.00000000\n_cell_angle_gamma   120.00000537\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   TiAl\n_chemical_formula_sum   'Ti1 Al1'\n_cell_volume   33.30683454\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  Al  Al1  1  0.33333300  0.66666700  0.50000000  1.0\n", "composition": {"Al": 1.0, "Ti": 1.0}, "description": "", "elements": ["Al", "Ti"], "formula": "TiAl", "identifiers": {"materials_project_id": "mp-1217008"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 3.7316341914791678, "energy_above_hull": 0.15545930999999946, "formation_energy_per_atom": -0.2914981033333355, "is_stable": false, "ordering": "NM", "theoretical": true, "total_magnetization": 0.136921, "volume": 33.3068345446798}, "record_id": "mp-1217008", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 2.8672622326960258, "alpha": 90.0, "b": 2.8672622326960258, "beta": 90.0, "c": 4.678083, "gamma": 120.00000536924902, "matrix": [[1.433631, -2.483122, 0.0], [1.433631, 2.483122, 0.0], [0.0, 0.0, 4.678083]], "pbc": [true, true, true], "volume": 33.3068345446798}, "properties": {}, "sites": [{"abc": [0.0, 0.0, 0.0], "label": "Ti", "properties": {"magmom": 0.089}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [0.0, 0.0, 0.0]}, {"abc": [0.333333, 0.666667, 0.5], "label": "Al", "properties": {"magmom": 0.001}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [1.433631, 0.8277089887479999, 2.3390415]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Hexagonal", "hall": "P -6 2", "number": 187, "point_group": "-6m2", "symbol": "P-6m2", "symprec": 0.1, "version": "2.7.0"}}}
{"cif": "# generated using pymatgen\ndata_TiAl2\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   3.91093511\n_cell_length_b   3.98894172\n_cell_length_c   6.34530781\n_cell_angle_alpha   90.00000000\n_cell_angle_beta   107.91149206\n_cell_angle_gamma   90.00000000\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   TiAl2\n_chemical_formula_sum   'Ti2 Al4'\n_cell_volume   94.19215442\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  0.65633596  0.00000000  0.31300839  1.0\n  Ti  Ti1  1  0.34368711  0.00000000  0.68704803  1.0\n  Al  Al2  1  -0.00000373  0.00000000  -0.00001799  1.0\n  Al  Al3  1  0.49999889  0.50000000  -0.00001772  1.0\n  Al  Al4  1  0.82761628  0.50000000  0.65499725  1.0\n  Al  Al5  1  0.17236449  0.50000000  0.34498203  1.0\n", "composition": {"Al": 4.0, "Ti": 2.0}, "description": "", "elements": ["Al", "Ti"], "formula": "TiAl2", "identifiers": {"materials_project_id": "mp-11809"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 3.5903801673657703, "energy_above_hull": 0.0030881258333330663, "formation_energy_per_atom": -0.46964996222222294, "is_stable": false, "ordering": "Unknown", "theoretical": false, "total_magnetization": 1e-06, "volume": 94.19215442346963}, "record_id": "mp-11809", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 3.910935109305198, "alpha": 90.0, "b": 3.98894172, "beta": 107.91149206496787, "c": 6.345307812496059, "gamma": 90.0, "matrix": [[3.71708784, 0.0, -1.21600634], [0.0, 3.98894172, 0.0], [0.02253401, 0.0, 6.3452678]], "pbc": [true, true, true], "volume": 94.19215442346963}, "properties": {}, "sites": [{"abc": [0.65633596, 0.0, 0.31300839], "label": "Ti", "properties": {}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [2.4467117500610702, 0.0, 1.1880133696668556]}, {"abc": [0.34368711, 0.0, 0.68704803], "label": "Ti", "properties": {}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [1.2929971245242429, 0.0, 3.941578037076157]}, {"abc": [-3.73e-06, 0.0, -1.799e-05], "label": "Al", "properties": {}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [-1.42701244831e-05, 0.0, -0.00010961566407379999]}, {"abc": [0.49999889, 0.5, -1.772e-05], "label": "Al", "properties": {}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [1.8585393947298403, 1.99447086, -0.6081142583783785]}, {"abc": [0.82761628, 0.5, 0.65499725], "label": "Al", "properties": {}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [3.0910821251555074, 1.99447086, 3.1497463159463344]}, {"abc": [0.17236449, 0.5, 0.34498203], "label": "Al", "properties": {}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [0.648467778340642, 1.99447086, 1.9794070539067674]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Orthorhombic", "hall": "-C 2 2", "number": 65, "point_group": "mmm", "symbol": "Cmmm", "symprec": 0.1, "version": "2.7.0"}}}
{"cif": "# generated using pymatgen\ndata_TiAl2\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   3.94871003\n_cell_length_b   3.94870931\n_cell_length_c   12.39509586\n_cell_angle_alpha   99.16541233\n_cell_angle_beta   99.16540911\n_cell_angle_gamma   90.00000582\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   TiAl2\n_chemical_formula_sum   'Ti4 Al8'\n_cell_volume   188.30075890\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  0.54700349  0.79700349  0.59400597  1.0\n  Ti  Ti1  1  0.29700349  0.04700349  0.09400597  1.0\n  Ti  Ti2  1  0.70299651  0.95299651  0.90599403  1.0\n  Ti  Ti3  1  0.45299651  0.20299651  0.40599403  1.0\n  Al  Al4  1  0.78862050  0.53862050  0.07723999  1.0\n  Al  Al5  1  0.62503416  0.37503416  0.75006833  1.0\n  Al  Al6  1  0.12496584  0.87496584  0.74993167  1.0\n  Al  Al7  1  0.21137950  0.46137950  0.92276001  1.0\n  Al  Al8  1  0.03862050  0.28862050  0.57723999  1.0\n  Al  Al9  1  0.37496584  0.62496584  0.24993167  1.0\n  Al  Al10  1  0.87503416  0.12503416  0.25006833  1.0\n  Al  Al11  1  0.96137950  0.71137950  0.42276001  1.0\n", "composition": {"Al": 8.0, "Ti": 4.0}, "description": "", "elements": ["Al", "Ti"], "formula": "TiAl2", "identifiers": {"materials_project_id": "mp-567705"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 3.5919732361617243, "energy_above_hull": 0.0, "formation_energy_per_atom": -0.472738088055556, "is_stable": true, "ordering": "Unknown", "theoretical": false, "total_magnetization": 0.0, "volume": 188.30075890256603}, "record_id": "mp-567705", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 3.9487100333249443, "alpha": 99.16541232713078, "b": 3.948709312849266, "beta": 99.16540910755215, "c": 12.395095861536038, "gamma": 90.00000582182285, "matrix": [[3.89838881, -0.0, -0.62839129], [-0.10129241, 3.89707191, -0.62839129], [-0.00184347, -0.00189234, 12.39509558]], "pbc": [true, true, true], "volume": 188.30075890256603}, "properties": {}, "sites": [{"abc": [0.54700349, 0.79700349, 0.59400597], "label": "Ti", "properties": {}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [2.0506068479809203, 3.104855851793696, 6.518198493309408]}, {"abc": [0.29700349, 0.04700349, 0.09400597], "label": "Ti", "properties": {}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [1.15290068798092, 0.18299808929369613, 0.9490419933094082]}, {"abc": [0.70299651, 0.95299651, 0.90599403], "label": "Ti", "properties": {}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [2.64235224201908, 3.712181480706304, 10.189271006690591]}, {"abc": [0.45299651, 0.20299651, 0.40599403], "label": "Ti", "properties": {}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [1.74464608201908, 0.7903237182063039, 4.620114506690591]}, {"abc": [0.7886205, 0.5386205, 0.07723999], "label": "Al", "properties": {}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [3.0196487744118348, 2.098896656377478, 0.12337037451735411]}, {"abc": [0.62503416, 0.37503416, 0.75006833], "label": "Al", "properties": {}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [2.3972553328487187, 1.4601157059228536, 8.668734420188047]}, {"abc": [0.12496584, 0.87496584, 0.74993167], "label": "Al", "properties": {}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [0.3971555571512811, 3.408385671577147, 8.667126369811953]}, {"abc": [0.2113795, 0.4613795, 0.92276001], "label": "Al", "properties": {}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [0.7756041555881653, 1.7962829136225218, 11.014942625482647]}, {"abc": [0.0386205, 0.2886205, 0.57723999], "label": "Al", "properties": {}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [0.1202585344118347, 1.1236825088774784, 6.949309454517355]}, {"abc": [0.37496584, 0.62496584, 0.24993167], "label": "Al", "properties": {}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [1.397997597151281, 2.4350638640771467, 2.4695785798119507]}, {"abc": [0.87503416, 0.12503416, 0.25006833], "label": "Al", "properties": {}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [3.398097372848719, 0.4867938984228534, 2.4711866301880487]}, {"abc": [0.9613795, 0.7113795, 0.42276001], "label": "Al", "properties": {}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [3.6749943955881657, 2.771497061122522, 4.189003545482645]}], "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_TiAl3\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   3.82221359\n_cell_length_b   3.82221350\n_cell_length_c   5.06248796\n_cell_angle_alpha   112.17913674\n_cell_angle_beta   112.17912336\n_cell_angle_gamma   89.99999330\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   TiAl3\n_chemical_formula_sum   'Ti1 Al3'\n_cell_volume   62.53764468\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  Al  Al1  1  0.50000000  0.50000000  0.00000000  1.0\n  Al  Al2  1  0.25000000  0.75000000  0.50000000  1.0\n  Al  Al3  1  0.75000000  0.25000000  0.50000000  1.0\n", "composition": {"Al": 3.0, "Ti": 1.0}, "description": "", "elements": ["Al", "Ti"], "formula": "TiAl3", "identifiers": {"materials_project_id": "mp-542915"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 3.4202874390771334, "energy_above_hull": 0.0, "formation_energy_per_atom": -0.4338896316666663, "is_stable": true, "ordering": "Unknown", "theoretical": false, "total_magnetization": 7.6e-06, "volume": 62.53764467945612}, "record_id": "mp-542915", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 3.822213585796032, "alpha": 112.17913674170119, "b": 3.8222134995721655, "beta": 112.1791233561614, "c": 5.062487962660541, "gamma": 89.99999330148452, "matrix": [[3.53971221, 0.0, -1.44213528], [-0.58754846, 3.49060864, -1.44213528], [-0.00109188, -0.00129218, 5.06248768]], "pbc": [true, true, true], "volume": 62.53764467945613}, "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, 0.0], "label": "Al", "properties": {}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [1.4760818749999998, 1.74530432, -1.44213528]}, {"abc": [0.25, 0.75, 0.5], "label": "Al", "properties": {}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [0.4437207674999999, 2.61731039, 1.0891085600000001]}, {"abc": [0.75, 0.25, 0.5], "label": "Al", "properties": {}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [2.5073511025, 0.87200607, 1.0891085600000001]}], "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_TiAl3\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   3.95567125\n_cell_length_b   3.95567125\n_cell_length_c   3.95567125\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   TiAl3\n_chemical_formula_sum   'Ti1 Al3'\n_cell_volume   61.89571335\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  Al  Al1  1  0.50000000  0.50000000  -0.00000000  1.0\n  Al  Al2  1  0.50000000  0.00000000  0.50000000  1.0\n  Al  Al3  1  0.00000000  0.50000000  0.50000000  1.0\n", "composition": {"Al": 3.0, "Ti": 1.0}, "description": "", "elements": ["Al", "Ti"], "formula": "TiAl3", "identifiers": {"materials_project_id": "mp-998981"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 3.455759841715259, "energy_above_hull": 0.023057415000000248, "formation_energy_per_atom": -0.41083221666666603, "is_stable": false, "ordering": "Unknown", "theoretical": true, "total_magnetization": 2.9e-06, "volume": 61.89571334923711}, "record_id": "mp-998981", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 3.95567125, "alpha": 90.0, "b": 3.95567125, "beta": 90.0, "c": 3.95567125, "gamma": 90.0, "matrix": [[3.95567125, 0.0, 0.0], [0.0, 3.95567125, 0.0], [-0.0, 0.0, 3.95567125]], "pbc": [true, true, true], "volume": 61.89571334923711}, "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, -0.0], "label": "Al", "properties": {}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [1.977835625, 1.977835625, 0.0]}, {"abc": [0.5, 0.0, 0.5], "label": "Al", "properties": {}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [1.977835625, 0.0, 1.977835625]}, {"abc": [0.0, 0.5, 0.5], "label": "Al", "properties": {}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [0.0, 1.977835625, 1.977835625]}], "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_TiAl3\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   2.83967700\n_cell_length_b   4.68126400\n_cell_length_c   4.90074200\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   TiAl3\n_chemical_formula_sum   'Ti1 Al3'\n_cell_volume   65.14692440\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  0.16591600  1.0\n  Al  Al1  1  0.50000000  0.50000000  0.66727100  1.0\n  Al  Al2  1  0.50000000  0.00000000  0.33091200  1.0\n  Al  Al3  1  0.00000000  0.00000000  0.83590000  1.0\n", "composition": {"Al": 3.0, "Ti": 1.0}, "description": "", "elements": ["Al", "Ti"], "formula": "TiAl3", "identifiers": {"materials_project_id": "mp-1217027"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 3.2832972935888614, "energy_above_hull": 0.15520199499999876, "formation_energy_per_atom": -0.2786876366666675, "is_stable": false, "ordering": "NM", "theoretical": true, "total_magnetization": 0.2508712, "volume": 65.1469243995293}, "record_id": "mp-1217027", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 2.839677, "alpha": 90.0, "b": 4.681264, "beta": 90.0, "c": 4.900742, "gamma": 90.0, "matrix": [[2.839677, 0.0, 0.0], [0.0, 4.681264, 0.0], [0.0, 0.0, 4.900742]], "pbc": [true, true, true], "volume": 65.1469243995293}, "properties": {}, "sites": [{"abc": [0.0, 0.5, 0.165916], "label": "Ti", "properties": {"magmom": 0.195}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [0.0, 2.340632, 0.8131115096720001]}, {"abc": [0.5, 0.5, 0.667271], "label": "Al", "properties": {"magmom": -0.002}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [1.4198385, 2.340632, 3.270123015082]}, {"abc": [0.5, 0.0, 0.330912], "label": "Al", "properties": {"magmom": 0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [1.4198385, 0.0, 1.621714336704]}, {"abc": [0.0, 0.0, 0.8359], "label": "Al", "properties": {"magmom": 0.003}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [0.0, 0.0, 4.0965302378]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Orthorhombic", "hall": "P 2 -2", "number": 25, "point_group": "mm2", "symbol": "Pmm2", "symprec": 0.1, "version": "2.7.0"}}}