mp1487_raw_defect_energies.json

 {"bulk_energy": -10.65875, "antisites": [{"site_multiplicity": 1, "substitution_specie": "Ni", "energy": -0.41, "site_specie": "Al", "site_index": 1}, {"site_multiplicity": 1, "substitution_specie": "Al", "energy": 3.98, "site_specie": "Ni", "site_index": 2}], "vacancies": [{"site_multiplicity": 1, "energy": 6.56, "site_specie": "Al", "site_index": 1}, {"site_multiplicity": 1, "energy": 7.101, "site_specie": "Ni", "site_index": 2}], "solutes":[{"site_multiplicity": 1, "substitution_specie": "Fe", "energy": -2.08, "site_specie": "Al", "site_index": 1}, {"site_multiplicity": 1, "substitution_specie": "Fe", "energy": -1.674, "site_specie": "Ni", "site_index": 2}], "structure": {"lattice": {"a": 2.88646038, "gamma": 90.0, "c": 2.88646038, "b": 2.88646038, "matrix": [[2.88646038, 0.0, 0.0], [0.0, 2.88646038, 0.0], [0.0, 0.0, 2.88646038]], "volume": 24.0489878006939, "alpha": 90.0, "beta": 90.0}, "sites": [{"properties": {"coordination_no": 10, "forces": [0.0, 0.0, 0.0]}, "abc": [0.5, 0.5, 0.5], "xyz": [1.44323019, 1.44323019, 1.44323019], "species": [{"occu": 1, "element": "Al"}], "label": "Al"}, {"properties": {"coordination_no": 10, "forces": [0.0, 0.0, 0.0]}, "abc": [0.0, 0.0, 0.0], "xyz": [0.0, 0.0, 0.0], "species": [{"occu": 1, "element": "Ni"}], "label": "Ni"}], "@class": "Structure", "@module": "pymatgen.core.structure"}}