raw/materials_project/materials_project-part-144.jsonl

{"cif": "# generated using pymatgen\ndata_Hf3C\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   5.33958321\n_cell_length_b   5.33958321\n_cell_length_c   5.33958321\n_cell_angle_alpha   136.81951901\n_cell_angle_beta   136.81951901\n_cell_angle_gamma   62.71585862\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   Hf3C\n_chemical_formula_sum   'Hf3 C1'\n_cell_volume   70.40795377\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  Hf  Hf0  1  0.75000000  0.25000000  0.50000000  1.0\n  Hf  Hf1  1  0.25000000  0.75000000  0.50000000  1.0\n  Hf  Hf2  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, "Hf": 3.0}, "description": "", "elements": ["C", "Hf"], "formula": "Hf3C", "identifiers": {"materials_project_id": "mp-976422"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 12.912079433833943, "energy_above_hull": 1.3237322124999977, "formation_energy_per_atom": 0.7622839949999971, "is_stable": false, "ordering": "NM", "theoretical": true, "total_magnetization": 4.04e-05, "volume": 70.40795376827461}, "record_id": "mp-976422", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 5.339583206225089, "alpha": 136.81951900954343, "b": 5.339583206225089, "beta": 136.81951900954343, "c": 5.339583206225089, "gamma": 62.7158586184398, "matrix": [[-1.964786, 1.964786, 4.559647], [1.964786, -1.964786, 4.559647], [1.964786, 1.964786, -4.559647]], "pbc": [true, true, true], "volume": 70.40795376827461}, "properties": {}, "sites": [{"abc": [0.75, 0.25, 0.5], "label": "Hf", "properties": {"magmom": -0.0}, "species": [{"element": "Hf", "occu": 1.0}], "xyz": [1.1102230246251565e-16, 1.9647859999999997, 2.2798235]}, {"abc": [0.25, 0.75, 0.5], "label": "Hf", "properties": {"magmom": -0.0}, "species": [{"element": "Hf", "occu": 1.0}], "xyz": [1.9647859999999997, 1.1102230246251565e-16, 2.2798235]}, {"abc": [0.5, 0.5, 0.0], "label": "Hf", "properties": {"magmom": 0.0}, "species": [{"element": "Hf", "occu": 1.0}], "xyz": [0.0, 0.0, 4.559647]}, {"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": "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_HfC\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   3.27692905\n_cell_length_b   3.27692925\n_cell_length_c   3.27692928\n_cell_angle_alpha   59.99999971\n_cell_angle_beta   59.99999770\n_cell_angle_gamma   60.00000053\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   HfC\n_chemical_formula_sum   'Hf1 C1'\n_cell_volume   24.88205055\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  Hf  Hf0  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, "Hf": 1.0}, "description": "", "elements": ["C", "Hf"], "formula": "HfC", "identifiers": {"materials_project_id": "mp-21075"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 12.713335434976889, "energy_above_hull": 0.0, "formation_energy_per_atom": -1.1228964350000012, "is_stable": true, "ordering": "Unknown", "theoretical": false, "total_magnetization": 2e-06, "volume": 24.88205055427952}, "record_id": "mp-21075", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 3.2769290523348715, "alpha": 59.99999970969105, "b": 3.2769292512415493, "beta": 59.99999770178061, "c": 3.27692928, "gamma": 60.00000053404605, "matrix": [[2.83790374, 0.0, 1.63846464], [0.94596791, 2.67560155, 1.63846464], [0.0, 0.0, 3.27692928]], "pbc": [true, true, true], "volume": 24.88205055427952}, "properties": {}, "sites": [{"abc": [0.0, -0.0, 0.0], "label": "Hf", "properties": {}, "species": [{"element": "Hf", "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": [1.891935825, 1.337800775, 3.27692928]}], "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_HfC\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   2.89625200\n_cell_length_b   2.89625200\n_cell_length_c   2.89625200\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   HfC\n_chemical_formula_sum   'Hf1 C1'\n_cell_volume   24.29456012\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  Hf  Hf0  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, "Hf": 1.0}, "description": "", "elements": ["C", "Hf"], "formula": "HfC", "identifiers": {"materials_project_id": "mp-1001918"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 13.020768988442304, "energy_above_hull": 1.339074055000001, "formation_energy_per_atom": 0.21617761999999985, "is_stable": false, "ordering": "NM", "theoretical": true, "total_magnetization": 2.1e-06, "volume": 24.294560120634756}, "record_id": "mp-1001918", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 2.896252, "alpha": 90.0, "b": 2.896252, "beta": 90.0, "c": 2.896252, "gamma": 90.0, "matrix": [[2.896252, 0.0, 0.0], [0.0, 2.896252, 0.0], [0.0, 0.0, 2.896252]], "pbc": [true, true, true], "volume": 24.294560120634756}, "properties": {}, "sites": [{"abc": [0.0, 0.0, 0.0], "label": "Hf", "properties": {"magmom": 0.0}, "species": [{"element": "Hf", "occu": 1.0}], "xyz": [0.0, 0.0, 0.0]}, {"abc": [0.5, 0.5, 0.5], "label": "C", "properties": {"magmom": -0.0}, "species": [{"element": "C", "occu": 1.0}], "xyz": [1.448126, 1.448126, 1.448126]}], "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_HfC\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   3.56566373\n_cell_length_b   3.56566373\n_cell_length_c   3.56566373\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   HfC\n_chemical_formula_sum   'Hf1 C1'\n_cell_volume   32.05576539\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  Hf  Hf0  1  0.00000000  0.00000000  0.00000000  1.0\n  C  C1  1  0.25000000  0.25000000  0.25000000  1.0\n", "composition": {"C": 1.0, "Hf": 1.0}, "description": "", "elements": ["C", "Hf"], "formula": "HfC", "identifiers": {"materials_project_id": "mp-1002124"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.29520000000000035, "density": 9.868235906884902, "energy_above_hull": 0.6414220250000007, "formation_energy_per_atom": -0.4814744100000006, "is_stable": false, "ordering": "NM", "theoretical": true, "total_magnetization": 0.000137, "volume": 32.05576538618289}, "record_id": "mp-1002124", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 3.565663725879096, "alpha": 59.99999999999999, "b": 3.565663725879096, "beta": 59.99999999999999, "c": 3.565663725879096, "gamma": 59.99999999999999, "matrix": [[0.0, 2.521305, 2.521305], [2.521305, 0.0, 2.521305], [2.521305, 2.521305, 0.0]], "pbc": [true, true, true], "volume": 32.05576538618289}, "properties": {}, "sites": [{"abc": [0.0, 0.0, 0.0], "label": "Hf", "properties": {"magmom": 0.0}, "species": [{"element": "Hf", "occu": 1.0}], "xyz": [0.0, 0.0, 0.0]}, {"abc": [0.25, 0.25, 0.25], "label": "C", "properties": {"magmom": -0.0}, "species": [{"element": "C", "occu": 1.0}], "xyz": [1.2606525, 1.2606525, 1.2606525]}], "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_HfC\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   3.23073065\n_cell_length_b   3.23073065\n_cell_length_c   2.91653000\n_cell_angle_alpha   90.00000000\n_cell_angle_beta   90.00000000\n_cell_angle_gamma   120.00001325\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   HfC\n_chemical_formula_sum   'Hf1 C1'\n_cell_volume   26.36322430\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  Hf  Hf0  1  0.00000000  0.00000000  0.00000000  1.0\n  C  C1  1  0.33333300  0.66666700  0.50000000  1.0\n", "composition": {"C": 1.0, "Hf": 1.0}, "description": "", "elements": ["C", "Hf"], "formula": "HfC", "identifiers": {"materials_project_id": "mp-1008832"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 11.999057907283094, "energy_above_hull": 0.7634334299999992, "formation_energy_per_atom": -0.35946300500000206, "is_stable": false, "ordering": "NM", "theoretical": true, "total_magnetization": 1.42e-05, "volume": 26.36322430068467}, "record_id": "mp-1008832", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 3.2307306471214834, "alpha": 90.0, "b": 3.2307306471214834, "beta": 90.0, "c": 2.91653, "gamma": 120.00001325186655, "matrix": [[1.615365, -2.797895, 0.0], [1.615365, 2.797895, 0.0], [0.0, 0.0, 2.91653]], "pbc": [true, true, true], "volume": 26.36322430068467}, "properties": {}, "sites": [{"abc": [0.0, 0.0, 0.0], "label": "Hf", "properties": {"magmom": 0.0}, "species": [{"element": "Hf", "occu": 1.0}], "xyz": [0.0, 0.0, 0.0]}, {"abc": [0.333333, 0.666667, 0.5], "label": "C", "properties": {"magmom": -0.0}, "species": [{"element": "C", "occu": 1.0}], "xyz": [1.615365, 0.9326335319300001, 1.458265]}], "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_HfC\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   3.34286611\n_cell_length_b   3.34286611\n_cell_length_c   5.20271400\n_cell_angle_alpha   90.00000000\n_cell_angle_beta   90.00000000\n_cell_angle_gamma   120.00000210\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   HfC\n_chemical_formula_sum   'Hf2 C2'\n_cell_volume   50.34989151\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  Hf  Hf0  1  0.33333300  0.66666700  0.25000000  1.0\n  Hf  Hf1  1  0.66666700  0.33333300  0.75000000  1.0\n  C  C2  1  0.00000000  0.00000000  0.50000000  1.0\n  C  C3  1  0.00000000  0.00000000  0.00000000  1.0\n", "composition": {"C": 2.0, "Hf": 2.0}, "description": "", "elements": ["C", "Hf"], "formula": "HfC", "identifiers": {"materials_project_id": "mp-1096993"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 12.56542350114754, "energy_above_hull": 0.19715249250000255, "formation_energy_per_atom": -0.9257439424999987, "is_stable": false, "ordering": "NM", "theoretical": true, "total_magnetization": 5.37e-05, "volume": 50.34989150627815}, "record_id": "mp-1096993", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 3.3428661061337768, "alpha": 90.0, "b": 3.3428661061337768, "beta": 90.0, "c": 5.202714, "gamma": 120.00000210051913, "matrix": [[1.671433, -2.895007, 0.0], [1.671433, 2.895007, 0.0], [0.0, 0.0, 5.202714]], "pbc": [true, true, true], "volume": 50.34989150627815}, "properties": {}, "sites": [{"abc": [0.333333, 0.666667, 0.25], "label": "Hf", "properties": {"magmom": -0.0}, "species": [{"element": "Hf", "occu": 1.0}], "xyz": [1.671433, 0.9650042633380002, 1.3006785]}, {"abc": [0.666667, 0.333333, 0.75], "label": "Hf", "properties": {"magmom": -0.0}, "species": [{"element": "Hf", "occu": 1.0}], "xyz": [1.671433, -0.9650042633380002, 3.9020355]}, {"abc": [0.0, 0.0, 0.5], "label": "C", "properties": {"magmom": 0.0}, "species": [{"element": "C", "occu": 1.0}], "xyz": [0.0, 0.0, 2.601357]}, {"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": "Hexagonal", "hall": "-P 6c 2c", "number": 194, "point_group": "6/mmm", "symbol": "P6_3/mmc", "symprec": 0.1, "version": "2.7.0"}}}