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Mg_batt.json
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Mg_batt.json
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{"correction": 0, "entry_id": "mp-153", "structure": {"lattice": {"a": 3.18377279, "gamma": 120.0000000420923, "c": 5.24943967, "b": 3.183772795948809, "matrix": [[3.18377279, 0.0, 0.0], [-1.5918864, 2.75722812, 0.0], [0.0, 0.0, 5.24943967]], "volume": 46.081617493391995, "alpha": 90.0, "beta": 90.0}, "sites": [{"properties": {"coordination_no": 12, "forces": [0.0, 0.0, 0.0]}, "abc": [0.33333333, 0.66666667, 0.25], "xyz": [-1.925219716980564e-08, 1.8381520891907606, 1.3123599175], "species": [{"occu": 1, "element": "Mg"}], "label": "Mg"}, {"properties": {"coordination_no": 12, "forces": [0.0, 0.0, 0.0]}, "abc": [0.66666667, 0.33333333, 0.75], "xyz": [1.5918864092521976, 0.9190760308092396, 3.9370797525], "species": [{"occu": 1, "element": "Mg"}], "label": "Mg"}], "@class": "Structure", "@module": "pymatgen.core.structure"}, "parameters": {"run_type": "GGA", "hubbards": {}, "potcar_symbols": ["pbe Mg_pv"], "is_hubbard": false}, "energy": -3.18719007, "data": {"formation_energy_per_atom": 0.0, "elements": ["Mg"], "band_gap": 0.026200000000000223, "cif": "#\\#CIF1.1\n##########################################################################\n# Crystallographic Information Format file \n# Produced by PyCifRW module\n# \n# This is a CIF file. CIF has been adopted by the International\n# Union of Crystallography as the standard for data archiving and \n# transmission.\n#\n# For information on this file format, follow the CIF links at\n# http://www.iucr.org\n##########################################################################\n\ndata_Mg\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.18377279\n_cell_length_b 3.18377279595\n_cell_length_c 5.24943967\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.000000042\n_chemical_name_systematic 'Generated by pymatgen'\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Mg\n_chemical_formula_sum Mg2\n_cell_volume 46.0816174934\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n \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_attached_hydrogens\n _atom_site_B_iso_or_equiv\n _atom_site_occupancy\n Mg Mg1 1 0.333333 0.666667 0.250000 0 . 1\n Mg Mg2 1 0.666667 0.333333 0.750000 0 . 1\n \n", "e_above_hull": 0, "nelements": 1, "pretty_formula": "Mg", "energy": -3.18719007, "hubbards": {}, "nsites": 2, "material_id": "mp-153", "unit_cell_formula": {"Mg": 2.0}, "volume": 46.081617493391995, "is_compatible": true, "total_magnetization": 0.0, "is_hubbard": false, "task_ids": ["mp-153"], "spacegroup": {"symbol": "P6_3/mmc", "number": 194, "point_group": "6/mmm", "source": "spglib", "crystal_system": "hexagonal", "hall": "-P 6c 2c"}, "energy_per_atom": -1.593595035, "density": 1.75164851714211, "icsd_id": [181728, 76259, 52260, 181254, 53767, 76748, 162414, 642653, 76145, 77908, 170902, 654648, 166868, 642651, 168829, 642655]}, "composition": {"Mg": 2.0}, "@class": "ComputedStructureEntry", "@module": "pymatgen.entries.computed_entries"}