raw/materials_project/materials_project-part-140.jsonl

{"cif": "# generated using pymatgen\ndata_Ti2C\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   6.09879390\n_cell_length_b   6.09879312\n_cell_length_c   6.09879167\n_cell_angle_alpha   59.99999118\n_cell_angle_beta   59.99999544\n_cell_angle_gamma   59.99999588\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   Ti2C\n_chemical_formula_sum   'Ti8 C4'\n_cell_volume   160.40451986\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  0.76818914  0.24393629  0.24393629  1.0\n  Ti  Ti1  1  0.24393629  0.76818914  0.24393629  1.0\n  Ti  Ti2  1  0.24393629  0.24393629  0.76818914  1.0\n  Ti  Ti3  1  0.75606371  0.75606371  0.75606371  1.0\n  Ti  Ti4  1  0.75606371  0.23181086  0.75606371  1.0\n  Ti  Ti5  1  0.23181086  0.75606371  0.75606371  1.0\n  Ti  Ti6  1  0.75606371  0.75606371  0.23181086  1.0\n  Ti  Ti7  1  0.24393629  0.24393629  0.24393629  1.0\n  C  C8  1  0.00000000  0.50000000  -0.00000000  1.0\n  C  C9  1  0.50000000  0.00000000  -0.00000000  1.0\n  C  C10  1  0.00000000  0.00000000  0.50000000  1.0\n  C  C11  1  0.00000000  0.00000000  -0.00000000  1.0\n", "composition": {"C": 4.0, "Ti": 8.0}, "description": "", "elements": ["C", "Ti"], "formula": "Ti2C", "identifiers": {"materials_project_id": "mp-10721"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 4.461577117080882, "energy_above_hull": 0.0, "formation_energy_per_atom": -0.7262925011111108, "is_stable": true, "ordering": "Unknown", "theoretical": false, "total_magnetization": 4e-07, "volume": 160.40451985832723}, "record_id": "mp-10721", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 6.098793897287661, "alpha": 59.99999117650899, "b": 6.0987931153477835, "beta": 59.99999544367883, "c": 6.09879167, "gamma": 59.999995884077194, "matrix": [[5.28171021, 0.0, 3.04939736], [1.76056974, 4.9796433, 3.04939736], [1e-08, 1e-08, 6.09879167]], "pbc": [true, true, true], "volume": 160.40451985832723}, "properties": {}, "sites": [{"abc": [0.76818914, 0.24393629, 0.24393629], "label": "Ti", "properties": {}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [4.486819277050346, 1.21471571456472, 4.57408922769357]}, {"abc": [0.24393629, 0.76818914, 0.24393629], "label": "Ti", "properties": {}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [2.6408513504025075, 3.8253079065731255, 4.57408922769357]}, {"abc": [0.24393629, 0.24393629, 0.76818914], "label": "Ti", "properties": {}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [1.7178676518262768, 1.2147157198072485, 6.172742885484853]}, {"abc": [0.75606371, 0.75606371, 0.75606371], "label": "Ti", "properties": {}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [5.324412313416253, 3.7649275954352803, 9.222152419068909]}, {"abc": [0.75606371, 0.23181086, 0.75606371], "label": "Ti", "properties": {}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [4.401428609597493, 1.1543354034268751, 7.623497162306432]}, {"abc": [0.23181086, 0.75606371, 0.75606371], "label": "Ti", "properties": {}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [2.555460682949653, 3.7649275954352803, 7.623497162306432]}, {"abc": [0.75606371, 0.75606371, 0.23181086], "label": "Ti", "properties": {}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [5.324412308173724, 3.764927590192752, 6.024843504515148]}, {"abc": [0.24393629, 0.24393629, 0.24393629], "label": "Ti", "properties": {}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [1.7178676465837484, 1.21471571456472, 2.975433970931093]}, {"abc": [0.0, 0.5, -0.0], "label": "C", "properties": {}, "species": [{"element": "C", "occu": 1.0}], "xyz": [0.88028487, 2.48982165, 1.52469868]}, {"abc": [0.5, 0.0, -0.0], "label": "C", "properties": {}, "species": [{"element": "C", "occu": 1.0}], "xyz": [2.640855105, 0.0, 1.52469868]}, {"abc": [0.0, 0.0, 0.5], "label": "C", "properties": {}, "species": [{"element": "C", "occu": 1.0}], "xyz": [5e-09, 5e-09, 3.049395835]}, {"abc": [0.0, 0.0, -0.0], "label": "C", "properties": {}, "species": [{"element": "C", "occu": 1.0}], "xyz": [0.0, 0.0, 0.0]}], "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_Ti2C\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   5.13199584\n_cell_length_b   5.13199584\n_cell_length_c   5.13199602\n_cell_angle_alpha   34.94094086\n_cell_angle_beta   34.94094086\n_cell_angle_gamma   34.94095039\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   Ti2C\n_chemical_formula_sum   'Ti2 C1'\n_cell_volume   39.58322333\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  0.24549783  0.24549783  0.24549783  1.0\n  Ti  Ti1  1  0.75450217  0.75450217  0.75450217  1.0\n  C  C2  1  0.50000000  0.50000000  0.50000000  1.0\n", "composition": {"C": 1.0, "Ti": 2.0}, "description": "", "elements": ["C", "Ti"], "formula": "Ti2C", "identifiers": {"materials_project_id": "mp-1217106"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 4.519952363341272, "energy_above_hull": 0.013833493333331504, "formation_energy_per_atom": -0.7124590077777787, "is_stable": false, "ordering": "Unknown", "theoretical": true, "total_magnetization": 9e-07, "volume": 39.583223325567616}, "record_id": "mp-1217106", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 5.1319958357384, "alpha": 34.94094086129133, "b": 5.1319958357384, "beta": 34.94094086129133, "c": 5.131996021309106, "gamma": 34.94095038585772, "matrix": [[4.89526589, -1.54069856, 0.00103511], [4.89526589, 1.54069856, 0.00103511], [4.40980402, 0.0, 2.62507365]], "pbc": [true, true, true], "volume": 39.583223325567616}, "properties": {}, "sites": [{"abc": [0.24549783, 0.24549783, 0.24549783], "label": "Ti", "properties": {}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [3.486151624171314, 0.0, 0.6449581191828021]}, {"abc": [0.75450217, 0.75450217, 0.75450217], "label": "Ti", "properties": {}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [10.714184175828686, 0.0, 1.9821857508171978]}, {"abc": [0.5, 0.5, 0.5], "label": "C", "properties": {}, "species": [{"element": "C", "occu": 1.0}], "xyz": [7.100167900000001, 0.0, 1.313571935]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Trigonal", "hall": "-R 3 2\"", "number": 166, "point_group": "-3m", "symbol": "R-3m", "symprec": 0.1, "version": "2.7.0"}}}
{"cif": "# generated using pymatgen\ndata_Ti3C\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   3.70703100\n_cell_length_b   3.70703100\n_cell_length_c   3.70703100\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   Ti3C\n_chemical_formula_sum   'Ti3 C1'\n_cell_volume   50.94231225\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  C  C3  1  0.00000000  0.00000000  0.00000000  1.0\n", "composition": {"C": 1.0, "Ti": 3.0}, "description": "", "elements": ["C", "Ti"], "formula": "Ti3C", "identifiers": {"materials_project_id": "mp-1187454"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 5.072390632467846, "energy_above_hull": 0.8560120947916658, "formation_energy_per_atom": 0.31129271895833277, "is_stable": false, "ordering": "NM", "theoretical": true, "total_magnetization": 0.0025921, "volume": 50.94231224564432}, "record_id": "mp-1187454", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 3.707031, "alpha": 90.0, "b": 3.707031, "beta": 90.0, "c": 3.707031, "gamma": 90.0, "matrix": [[3.707031, 0.0, 0.0], [0.0, 3.707031, 0.0], [0.0, 0.0, 3.707031]], "pbc": [true, true, true], "volume": 50.94231224564432}, "properties": {}, "sites": [{"abc": [0.0, 0.5, 0.5], "label": "Ti", "properties": {"magmom": 0.0}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [0.0, 1.8535155, 1.8535155]}, {"abc": [0.5, 0.0, 0.5], "label": "Ti", "properties": {"magmom": 0.0}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [1.8535155, 0.0, 1.8535155]}, {"abc": [0.5, 0.5, 0.0], "label": "Ti", "properties": {"magmom": 0.0}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [1.8535155, 1.8535155, 0.0]}, {"abc": [0.0, 0.0, 0.0], "label": "C", "properties": {"magmom": 0.0}, "species": [{"element": "C", "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_Ti3C2\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   3.06660463\n_cell_length_b   3.06660463\n_cell_length_c   15.11715007\n_cell_angle_alpha   90.00000000\n_cell_angle_beta   90.00000000\n_cell_angle_gamma   119.99998555\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   Ti3C2\n_chemical_formula_sum   'Ti6 C4'\n_cell_volume   123.11648095\n_cell_formula_units_Z   2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n  1  'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n  Ti  Ti0  1  0.66666700  0.33333300  0.34387771  1.0\n  Ti  Ti1  1  0.33333300  0.66666700  0.84388220  1.0\n  Ti  Ti2  1  0.33333300  0.66666700  0.65612229  1.0\n  Ti  Ti3  1  0.66666700  0.33333300  0.15611780  1.0\n  Ti  Ti4  1  0.00000000  -0.00000000  0.50000000  1.0\n  Ti  Ti5  1  0.00000000  -0.00000000  -0.00000000  1.0\n  C  C6  1  0.33333300  0.66666700  0.41410376  1.0\n  C  C7  1  0.66666700  0.33333300  0.91409085  1.0\n  C  C8  1  0.33333300  0.66666700  0.08590915  1.0\n  C  C9  1  0.66666700  0.33333300  0.58589624  1.0\n", "composition": {"C": 4.0, "Ti": 6.0}, "description": "", "elements": ["C", "Ti"], "formula": "Ti3C2", "identifiers": {"materials_project_id": "mp-1094034"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 4.521629303948006, "energy_above_hull": 0.05092875733333457, "formation_energy_per_atom": -0.7959923700000004, "is_stable": false, "ordering": "Unknown", "theoretical": true, "total_magnetization": 7e-07, "volume": 123.11648094774307}, "record_id": "mp-1094034", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 3.0666046304065033, "alpha": 90.0, "b": 3.0666046304065033, "beta": 90.0, "c": 15.11715007, "gamma": 119.99998555407164, "matrix": [[1.53330265, -2.65575732, -0.0], [1.53330265, 2.65575732, 0.0], [0.0, 0.0, 15.11715007]], "pbc": [true, true, true], "volume": 123.11648094774307}, "properties": {}, "sites": [{"abc": [0.666667, 0.333333, 0.34387771], "label": "Ti", "properties": {}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [1.53330265, -0.8852542105048801, 5.198450947797939]}, {"abc": [0.333333, 0.666667, 0.8438822], "label": "Ti", "properties": {}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [1.53330265, 0.8852542105048801, 12.757093858801754]}, {"abc": [0.333333, 0.666667, 0.65612229], "label": "Ti", "properties": {}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [1.53330265, 0.8852542105048801, 9.91869912220206]}, {"abc": [0.666667, 0.333333, 0.1561178], "label": "Ti", "properties": {}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [1.53330265, -0.8852542105048801, 2.3600562111982457]}, {"abc": [0.0, -0.0, 0.5], "label": "Ti", "properties": {}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [0.0, 0.0, 7.558575035]}, {"abc": [0.0, -0.0, -0.0], "label": "Ti", "properties": {}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [0.0, 0.0, 0.0]}, {"abc": [0.333333, 0.666667, 0.41410376], "label": "C", "properties": {}, "species": [{"element": "C", "occu": 1.0}], "xyz": [1.53330265, 0.8852542105048801, 6.260068684471262]}, {"abc": [0.666667, 0.333333, 0.91409085], "label": "C", "properties": {}, "species": [{"element": "C", "occu": 1.0}], "xyz": [1.53330265, -0.8852542105048801, 13.818448557063858]}, {"abc": [0.333333, 0.666667, 0.08590915], "label": "C", "properties": {}, "species": [{"element": "C", "occu": 1.0}], "xyz": [1.53330265, 0.8852542105048801, 1.2987015129361406]}, {"abc": [0.666667, 0.333333, 0.58589624], "label": "C", "properties": {}, "species": [{"element": "C", "occu": 1.0}], "xyz": [1.53330265, -0.8852542105048801, 8.857081385528735]}], "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_Ti8C5\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   6.08174689\n_cell_length_b   6.08174658\n_cell_length_c   6.08174738\n_cell_angle_alpha   60.50821581\n_cell_angle_beta   60.50821670\n_cell_angle_gamma   60.50820062\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   Ti8C5\n_chemical_formula_sum   'Ti8 C5'\n_cell_volume   160.89014492\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  0.24968831  0.76317164  0.24968831  1.0\n  Ti  Ti1  1  0.24968831  0.24968831  0.76317164  1.0\n  Ti  Ti2  1  0.76317164  0.24968831  0.24968831  1.0\n  Ti  Ti3  1  0.23682836  0.75031169  0.75031169  1.0\n  Ti  Ti4  1  0.75031169  0.23682836  0.75031169  1.0\n  Ti  Ti5  1  0.75031169  0.75031169  0.23682836  1.0\n  Ti  Ti6  1  0.24458575  0.24458575  0.24458575  1.0\n  Ti  Ti7  1  0.75541425  0.75541425  0.75541425  1.0\n  C  C8  1  0.00000000  -0.00000000  0.50000000  1.0\n  C  C9  1  0.50000000  -0.00000000  0.00000000  1.0\n  C  C10  1  0.00000000  0.50000000  0.00000000  1.0\n  C  C11  1  0.50000000  0.50000000  0.50000000  1.0\n  C  C12  1  0.00000000  -0.00000000  0.00000000  1.0\n", "composition": {"C": 5.0, "Ti": 8.0}, "description": "", "elements": ["C", "Ti"], "formula": "Ti8C5", "identifiers": {"materials_project_id": "mp-27919"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 4.572072280953635, "energy_above_hull": 0.0, "formation_energy_per_atom": -0.8287010371794872, "is_stable": true, "ordering": "Unknown", "theoretical": false, "total_magnetization": 0.0, "volume": 160.89014492087287}, "record_id": "mp-27919", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 6.08174689106514, "alpha": 60.50821580998295, "b": 6.081746577889516, "beta": 60.508216703456085, "c": 6.0817473764695285, "gamma": 60.50820061963891, "matrix": [[5.28648262, -0.01037703, 3.00676555], [1.74409478, 4.99050456, 3.00676555], [-0.01464943, -0.01037705, 6.08172088]], "pbc": [true, true, true], "volume": 160.89014492087287}, "properties": {}, "sites": [{"abc": [0.24968831, 0.76317164, 0.24968831], "label": "Ti", "properties": {}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [2.6473587933810485, 3.8034294983218735, 4.563967013053635]}, {"abc": [0.24968831, 0.24968831, 0.76317164], "label": "Ti", "properties": {}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [1.744272959812029, 1.2355601562833123, 6.142905315503284]}, {"abc": [0.76317164, 0.24968831, 0.24968831], "label": "Ti", "properties": {}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [4.466315897615755, 1.235560166552979, 4.563967013053635]}, {"abc": [0.23682836, 0.75031169, 0.75031169], "label": "Ti", "properties": {}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [2.549612072384244, 3.7341903134470207, 7.531284966946364]}, {"abc": [0.75031169, 0.23682836, 0.75031169], "label": "Ti", "properties": {}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [4.368569176618951, 1.1663209816781261, 7.531284966946364]}, {"abc": [0.75031169, 0.75031169, 0.23682836], "label": "Ti", "properties": {}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [5.2716550101879704, 3.7341903237166876, 5.952346664496716]}, {"abc": [0.24458575, 0.24458575, 0.24458575], "label": "Ti", "properties": {}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [1.7159960044884275, 1.21553014846366, 2.958326276967285]}, {"abc": [0.75541425, 0.75541425, 0.75541425], "label": "Ti", "properties": {}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [5.299931965511572, 3.7542203315363394, 9.136925703032714]}, {"abc": [0.0, -0.0, 0.5], "label": "C", "properties": {}, "species": [{"element": "C", "occu": 1.0}], "xyz": [-0.007324715, -0.005188525, 3.04086044]}, {"abc": [0.5, -0.0, 0.0], "label": "C", "properties": {}, "species": [{"element": "C", "occu": 1.0}], "xyz": [2.64324131, -0.005188515, 1.503382775]}, {"abc": [0.0, 0.5, 0.0], "label": "C", "properties": {}, "species": [{"element": "C", "occu": 1.0}], "xyz": [0.87204739, 2.49525228, 1.503382775]}, {"abc": [0.5, 0.5, 0.5], "label": "C", "properties": {}, "species": [{"element": "C", "occu": 1.0}], "xyz": [3.507963985, 2.48487524, 6.04762599]}, {"abc": [0.0, -0.0, 0.0], "label": "C", "properties": {}, "species": [{"element": "C", "occu": 1.0}], "xyz": [0.0, 0.0, 0.0]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Trigonal", "hall": "-R 3 2\"", "number": 166, "point_group": "-3m", "symbol": "R-3m", "symprec": 0.1, "version": "2.7.0"}}}
{"cif": "# generated using pymatgen\ndata_Ti8C5\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   19.51483639\n_cell_length_b   19.51483639\n_cell_length_c   19.51483613\n_cell_angle_alpha   9.09512001\n_cell_angle_beta   9.09512001\n_cell_angle_gamma   9.09512118\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   Ti8C5\n_chemical_formula_sum   'Ti8 C5'\n_cell_volume   161.15994173\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  0.31292800  0.31292800  0.31292800  1.0\n  Ti  Ti1  1  0.56114100  0.56114100  0.56114100  1.0\n  Ti  Ti2  1  0.06150600  0.06150600  0.06150600  1.0\n  Ti  Ti3  1  0.81133700  0.81133700  0.81133700  1.0\n  Ti  Ti4  1  0.93849400  0.93849400  0.93849400  1.0\n  Ti  Ti5  1  0.18866300  0.18866300  0.18866300  1.0\n  Ti  Ti6  1  0.68707200  0.68707200  0.68707200  1.0\n  Ti  Ti7  1  0.43885900  0.43885900  0.43885900  1.0\n  C  C8  1  0.62323200  0.62323200  0.62323200  1.0\n  C  C9  1  0.87497200  0.87497200  0.87497200  1.0\n  C  C10  1  0.37676800  0.37676800  0.37676800  1.0\n  C  C11  1  0.12502800  0.12502800  0.12502800  1.0\n  C  C12  1  0.00000000  0.00000000  0.00000000  1.0\n", "composition": {"C": 5.0, "Ti": 8.0}, "description": "", "elements": ["C", "Ti"], "formula": "Ti8C5", "identifiers": {"materials_project_id": "mp-1217090"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 4.564418204435803, "energy_above_hull": 0.028104624615385987, "formation_energy_per_atom": -0.800596412564101, "is_stable": false, "ordering": "NM", "theoretical": true, "total_magnetization": 0.0154996, "volume": 161.1599417328724}, "record_id": "mp-1217090", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 19.51483639303763, "alpha": 9.095120014919264, "b": 19.51483639303763, "beta": 9.095120014919264, "c": 19.514836131566465, "gamma": 9.095121180433066, "matrix": [[19.453401, -1.547265, 0.0], [19.453401, 1.547265, 0.0], [19.330336, 0.0, 2.677114]], "pbc": [true, true, true], "volume": 161.1599417328724}, "properties": {}, "sites": [{"abc": [0.312928, 0.312928, 0.312928], "label": "Ti", "properties": {"magmom": -0.0}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [18.224031120063998, 0.0, 0.837743929792]}, {"abc": [0.561141, 0.561141, 0.561141], "label": "Ti", "properties": {"magmom": -0.0}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [32.679245854457996, 0.0, 1.502238427074]}, {"abc": [0.061506, 0.061506, 0.061506], "label": "Ti", "properties": {"magmom": -0.001}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [3.581933409828, 0.0, 0.164658573684]}, {"abc": [0.811337, 0.811337, 0.811337], "label": "Ti", "properties": {"magmom": 0.001}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [47.249944833506, 0.0, 2.1720416414179997]}, {"abc": [0.938494, 0.938494, 0.938494], "label": "Ti", "properties": {"magmom": -0.001}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [54.655204590172005, 0.0, 2.512455426316]}, {"abc": [0.188663, 0.188663, 0.188663], "label": "Ti", "properties": {"magmom": 0.001}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [10.987193166493999, 0.0, 0.505072358582]}, {"abc": [0.687072, 0.687072, 0.687072], "label": "Ti", "properties": {"magmom": -0.0}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [40.013106879936004, 0.0, 1.839370070208]}, {"abc": [0.438859, 0.438859, 0.438859], "label": "Ti", "properties": {"magmom": -0.0}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [25.557892145542, 0.0, 1.174875572926]}, {"abc": [0.623232, 0.623232, 0.623232], "label": "C", "properties": {"magmom": 0.0}, "species": [{"element": "C", "occu": 1.0}], "xyz": [36.295247990016, 0.0, 1.668463112448]}, {"abc": [0.874972, 0.874972, 0.874972], "label": "C", "properties": {"magmom": -0.0}, "species": [{"element": "C", "occu": 1.0}], "xyz": [50.955865110136, 0.0, 2.342399790808]}, {"abc": [0.376768, 0.376768, 0.376768], "label": "C", "properties": {"magmom": 0.0}, "species": [{"element": "C", "occu": 1.0}], "xyz": [21.941890009984, 0.0, 1.008650887552]}, {"abc": [0.125028, 0.125028, 0.125028], "label": "C", "properties": {"magmom": -0.0}, "species": [{"element": "C", "occu": 1.0}], "xyz": [7.281272889864001, 0.0, 0.334714209192]}, {"abc": [0.0, 0.0, 0.0], "label": "C", "properties": {"magmom": -0.0}, "species": [{"element": "C", "occu": 1.0}], "xyz": [0.0, 0.0, 0.0]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Trigonal", "hall": "-R 3 2\"", "number": 166, "point_group": "-3m", "symbol": "R-3m", "symprec": 0.1, "version": "2.7.0"}}}
{"cif": "# generated using pymatgen\ndata_TiC\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   3.06278796\n_cell_length_b   3.06278939\n_cell_length_c   3.06278936\n_cell_angle_alpha   60.00001138\n_cell_angle_beta   59.99999590\n_cell_angle_gamma   60.00000003\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   TiC\n_chemical_formula_sum   'Ti1 C1'\n_cell_volume   20.31590726\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  C  C1  1  0.50000000  0.50000000  0.50000000  1.0\n", "composition": {"C": 1.0, "Ti": 1.0}, "description": "", "elements": ["C", "Ti"], "formula": "TiC", "identifiers": {"materials_project_id": "mp-631"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 4.894158008766744, "energy_above_hull": 0.0, "formation_energy_per_atom": -0.9653517133333338, "is_stable": true, "ordering": "Unknown", "theoretical": false, "total_magnetization": 1e-07, "volume": 20.315907256971823}, "record_id": "mp-631", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 3.0627879599406276, "alpha": 60.000011384638654, "b": 3.0627893940820194, "beta": 59.999995895157205, "c": 3.06278936, "gamma": 60.00000003212034, "matrix": [[2.65245207, 0.0, 1.53139417], [0.88415137, 2.50075731, 1.53139417], [-0.0, -0.0, 3.06278936]], "pbc": [true, true, true], "volume": 20.315907256971823}, "properties": {}, "sites": [{"abc": [0.0, -0.0, 0.0], "label": "Ti", "properties": {}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [0.0, 0.0, 0.0]}, {"abc": [0.5, 0.5, 0.5], "label": "C", "properties": {}, "species": [{"element": "C", "occu": 1.0}], "xyz": [1.76830172, 1.250378655, 3.06278885]}], "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_TiC2\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   3.25364292\n_cell_length_b   3.25364292\n_cell_length_c   2.90184500\n_cell_angle_alpha   90.00000000\n_cell_angle_beta   90.00000000\n_cell_angle_gamma   97.96975560\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   TiC2\n_chemical_formula_sum   'Ti1 C2'\n_cell_volume   30.42278167\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  0.47883900  0.52116100  0.50000000  1.0\n  C  C1  1  0.97835700  0.70719600  0.00000000  1.0\n  C  C2  1  0.29280400  0.02164300  0.00000000  1.0\n", "composition": {"C": 2.0, "Ti": 1.0}, "description": "", "elements": ["C", "Ti"], "formula": "TiC2", "identifiers": {"materials_project_id": "mp-1217054"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 3.923819264963281, "energy_above_hull": 0.7268282408333295, "formation_energy_per_atom": 0.08326043194444092, "is_stable": false, "ordering": "NM", "theoretical": true, "total_magnetization": 3.64e-05, "volume": 30.422781667867053}, "record_id": "mp-1217054", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 3.2536429209372377, "alpha": 90.0, "b": 3.2536429209372377, "beta": 90.0, "c": 2.901845, "gamma": 97.96975560450205, "matrix": [[0.0, 3.245777, -0.226106], [0.0, -0.226106, 3.245777], [2.901845, 0.0, 0.0]], "pbc": [true, true, true], "volume": 30.422781667867053}, "properties": {}, "sites": [{"abc": [0.478839, 0.521161, 0.5], "label": "Ti", "properties": {"magmom": 0.0}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [1.4509225, 1.4363669838370001, 1.5833040161629999]}, {"abc": [0.978357, 0.707196, 0.0], "label": "C", "properties": {"magmom": -0.0}, "species": [{"element": "C", "occu": 1.0}], "xyz": [0.0, 3.0156273896130004, 2.0741881234500004]}, {"abc": [0.292804, 0.021643, 0.0], "label": "C", "properties": {"magmom": -0.0}, "species": [{"element": "C", "occu": 1.0}], "xyz": [0.0, 0.94548287655, 0.0040436103870000045]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Orthorhombic", "hall": "A 2 -2", "number": 38, "point_group": "mm2", "symbol": "Amm2", "symprec": 0.1, "version": "2.7.0"}}}
{"cif": "# generated using pymatgen\ndata_TiC3\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   2.61166145\n_cell_length_b   4.85858829\n_cell_length_c   4.08223700\n_cell_angle_alpha   90.00000000\n_cell_angle_beta   90.00000000\n_cell_angle_gamma   105.59093268\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   TiC3\n_chemical_formula_sum   'Ti1 C3'\n_cell_volume   49.89350006\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  C  C1  1  0.00000000  0.00000000  0.50000000  1.0\n  C  C2  1  0.50000000  0.50000000  0.00000000  1.0\n  C  C3  1  0.00000000  0.50000000  0.00000000  1.0\n", "composition": {"C": 3.0, "Ti": 1.0}, "description": "", "elements": ["C", "Ti"], "formula": "TiC3", "identifiers": {"materials_project_id": "mp-1208199"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 2.7923022683880054, "energy_above_hull": 1.7758993862499999, "formation_energy_per_atom": 1.293223529583333, "is_stable": false, "ordering": "NM", "theoretical": true, "total_magnetization": 0.0004466, "volume": 49.89350006067001}, "record_id": "mp-1208199", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 2.61166144739053, "alpha": 90.0, "b": 4.858588289956868, "beta": 90.0, "c": 4.082237, "gamma": 105.5909326838725, "matrix": [[-1.305831, -2.261765, 0.0], [-3.399925, 3.470791, 0.0], [0.0, 0.0, -4.082237]], "pbc": [true, true, true], "volume": 49.89350006067001}, "properties": {}, "sites": [{"abc": [0.0, 0.0, 0.0], "label": "Ti", "properties": {"magmom": -0.0}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [0.0, 0.0, 0.0]}, {"abc": [0.0, 0.0, 0.5], "label": "C", "properties": {"magmom": 0.0}, "species": [{"element": "C", "occu": 1.0}], "xyz": [0.0, 0.0, -2.0411185]}, {"abc": [0.5, 0.5, 0.0], "label": "C", "properties": {"magmom": 0.0}, "species": [{"element": "C", "occu": 1.0}], "xyz": [-2.352878, 0.6045130000000001, 0.0]}, {"abc": [0.0, 0.5, 0.0], "label": "C", "properties": {"magmom": 0.0}, "species": [{"element": "C", "occu": 1.0}], "xyz": [-1.6999625, 1.7353955, 0.0]}], "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"}}}