raw/materials_project/materials_project-part-124.jsonl

{"cif": "# generated using pymatgen\ndata_AlN\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   3.12858800\n_cell_length_b   3.12858827\n_cell_length_c   5.01695500\n_cell_angle_alpha   90.00000000\n_cell_angle_beta   90.00000000\n_cell_angle_gamma   119.99999712\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   AlN\n_chemical_formula_sum   'Al2 N2'\n_cell_volume   42.52728308\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  Al  Al0  1  0.66666700  0.33333300  0.49928700  1.0\n  Al  Al1  1  0.33333300  0.66666700  0.99928700  1.0\n  N  N2  1  0.66666700  0.33333300  0.88071300  1.0\n  N  N3  1  0.33333300  0.66666700  0.38071300  1.0\n", "composition": {"Al": 2.0, "N": 2.0}, "description": "", "elements": ["Al", "N"], "formula": "AlN", "identifiers": {"materials_project_id": "mp-661"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 4.0536, "density": 3.2008897176145172, "energy_above_hull": 0.0, "formation_energy_per_atom": -1.6796721718749996, "is_stable": true, "ordering": "Unknown", "theoretical": false, "total_magnetization": 0.0, "volume": 42.52728307818043}, "record_id": "mp-661", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 3.128588, "alpha": 90.0, "b": 3.128588271953502, "beta": 90.0, "c": 5.016955, "gamma": 119.99999712453396, "matrix": [[3.128588, 0.0, 0.0], [-1.564294, 2.709437, 0.0], [0.0, 0.0, 5.016955]], "pbc": [true, true, true], "volume": 42.52728307818043}, "properties": {}, "sites": [{"abc": [0.666667, 0.333333, 0.499287], "label": "Al", "properties": {}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [1.5642955642940004, 0.9031447635209999, 2.504900411085]}, {"abc": [0.333333, 0.666667, 0.999287], "label": "Al", "properties": {}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [-1.564294000111488e-06, 1.806292236479, 5.0133779110850005]}, {"abc": [0.666667, 0.333333, 0.880713], "label": "N", "properties": {}, "species": [{"element": "N", "occu": 1.0}], "xyz": [1.5642955642940004, 0.9031447635209999, 4.418497488915]}, {"abc": [0.333333, 0.666667, 0.380713], "label": "N", "properties": {}, "species": [{"element": "N", "occu": 1.0}], "xyz": [-1.564294000111488e-06, 1.806292236479, 1.9100199889150002]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Hexagonal", "hall": "P 6c -2c", "number": 186, "point_group": "6mm", "symbol": "P6_3mc", "symprec": 0.1, "version": "2.7.0"}}}
{"cif": "# generated using pymatgen\ndata_AlN\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   2.87724295\n_cell_length_b   2.87724295\n_cell_length_c   2.87724295\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   AlN\n_chemical_formula_sum   'Al1 N1'\n_cell_volume   16.84281216\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  Al  Al0  1  0.50000000  0.50000000  0.50000000  1.0\n  N  N1  1  0.00000000  0.00000000  0.00000000  1.0\n", "composition": {"Al": 1.0, "N": 1.0}, "description": "", "elements": ["Al", "N"], "formula": "AlN", "identifiers": {"materials_project_id": "mp-1330"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 4.424499999999998, "density": 4.0410455747998135, "energy_above_hull": 0.17200263750000033, "formation_energy_per_atom": -1.5076695343749993, "is_stable": false, "ordering": "NM", "theoretical": false, "total_magnetization": 0.00051, "volume": 16.842812163752075}, "record_id": "mp-1330", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 2.877242948492184, "alpha": 59.99999999999999, "b": 2.877242948492184, "beta": 59.99999999999999, "c": 2.877242948492184, "gamma": 59.99999999999999, "matrix": [[0.0, 2.034518, 2.034518], [2.034518, 0.0, 2.034518], [2.034518, 2.034518, 0.0]], "pbc": [true, true, true], "volume": 16.842812163752075}, "properties": {}, "sites": [{"abc": [0.5, 0.5, 0.5], "label": "Al", "properties": {"magmom": 0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [2.034518, 2.034518, 2.034518]}, {"abc": [0.0, 0.0, 0.0], "label": "N", "properties": {"magmom": -0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [0.0, 0.0, 0.0]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Cubic", "hall": "-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_AlN\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   3.08863293\n_cell_length_b   3.08863316\n_cell_length_c   3.08863425\n_cell_angle_alpha   59.99999890\n_cell_angle_beta   59.99999642\n_cell_angle_gamma   59.99998772\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   AlN\n_chemical_formula_sum   'Al1 N1'\n_cell_volume   20.83454669\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  Al  Al0  1  0.00000000  0.00000000  0.00000000  1.0\n  N  N1  1  0.25000000  0.25000000  0.25000000  1.0\n", "composition": {"Al": 1.0, "N": 1.0}, "description": "", "elements": ["Al", "N"], "formula": "AlN", "identifiers": {"materials_project_id": "mp-1700"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 3.3036000000000003, "density": 3.2668131720133866, "energy_above_hull": 0.020749162499999585, "formation_energy_per_atom": -1.658923009375, "is_stable": false, "ordering": "Unknown", "theoretical": true, "total_magnetization": 0.0, "volume": 20.83454669051882}, "record_id": "mp-1700", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 3.088632925598545, "alpha": 59.99999889523754, "b": 3.0886331568490513, "beta": 59.999996418508914, "c": 3.08863425, "gamma": 59.99998772204791, "matrix": [[2.67483448, -0.0, 1.54431663], [0.89161216, 2.52185818, 1.54431663], [0.0, 0.0, 3.08863425]], "pbc": [true, true, true], "volume": 20.83454669051882}, "properties": {}, "sites": [{"abc": [0.0, 0.0, 0.0], "label": "Al", "properties": {}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [0.0, 0.0, 0.0]}, {"abc": [0.25, 0.25, 0.25], "label": "N", "properties": {}, "species": [{"element": "N", "occu": 1.0}], "xyz": [0.8916116599999999, 0.630464545, 1.5443168775]}], "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_AlN\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   3.31211548\n_cell_length_b   3.31211548\n_cell_length_c   4.18756300\n_cell_angle_alpha   90.00000000\n_cell_angle_beta   90.00000000\n_cell_angle_gamma   119.99998969\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   AlN\n_chemical_formula_sum   'Al2 N2'\n_cell_volume   39.78349858\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  Al  Al0  1  0.66666700  0.33333300  0.25000000  1.0\n  Al  Al1  1  0.33333300  0.66666700  0.75000000  1.0\n  N  N2  1  0.66666700  0.33333300  0.75000000  1.0\n  N  N3  1  0.33333300  0.66666700  0.25000000  1.0\n", "composition": {"Al": 2.0, "N": 2.0}, "description": "", "elements": ["Al", "N"], "formula": "AlN", "identifiers": {"materials_project_id": "mp-13178"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 3.268700000000001, "density": 3.421648371142055, "energy_above_hull": 0.11529023000000116, "formation_energy_per_atom": -1.5643819418749985, "is_stable": false, "ordering": "NM", "theoretical": true, "total_magnetization": 0.001155, "volume": 39.78349858246675}, "record_id": "mp-13178", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 3.3121154836056066, "alpha": 90.0, "b": 3.3121154836056066, "beta": 90.0, "c": 4.187563, "gamma": 119.99998968502786, "matrix": [[1.656058, -2.868376, 0.0], [1.656058, 2.868376, 0.0], [0.0, 0.0, 4.187563]], "pbc": [true, true, true], "volume": 39.78349858246675}, "properties": {}, "sites": [{"abc": [0.666667, 0.333333, 0.25], "label": "Al", "properties": {"magmom": 0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [1.6560579999999998, -0.9561272455840001, 1.04689075]}, {"abc": [0.333333, 0.666667, 0.75], "label": "Al", "properties": {"magmom": 0.0}, "species": [{"element": "Al", "occu": 1.0}], "xyz": [1.6560579999999998, 0.9561272455840001, 3.1406722499999997]}, {"abc": [0.666667, 0.333333, 0.75], "label": "N", "properties": {"magmom": -0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [1.6560579999999998, -0.9561272455840001, 3.1406722499999997]}, {"abc": [0.333333, 0.666667, 0.25], "label": "N", "properties": {"magmom": -0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [1.6560579999999998, 0.9561272455840001, 1.04689075]}], "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"}}}