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mp1048_raw_defect_energies.json
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mp1048_raw_defect_energies.json
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{"bulk_energy": -28.14122252074074, "antisites": [{"site_multiplicity": 2, "substitution_specie": "Ni", "energy": 3.1383634200000188, "site_specie": "Ti", "site_index": 1}, {"site_multiplicity": 2, "substitution_specie": "Ti", "energy": -0.48686843999996654, "site_specie": "Ni", "site_index": 2}], "vacancies": [{"site_multiplicity": 2, "energy": 10.611169399999994, "site_specie": "Ti", "site_index": 1}, {"site_multiplicity": 2, "energy": 7.418432120000034, "site_specie": "Ni", "site_index": 2}], "structure": {"lattice": {"a": 2.9385939922724953, "gamma": 90.0, "c": 4.76427335211728, "b": 4.01492545, "matrix": [[2.89484462, 0.0, -0.50518242], [0.0, 4.01492545, 0.0], [-0.16481813, 0.0, 4.76142159]], "volume": 55.005733134840874, "alpha": 90.0, "beta": 101.88158195730561}, "sites": [{"properties": {"coordination_no": 8, "forces": [0.0045416, 0.0, 0.00102791]}, "abc": [0.61025263, 0.75, 0.78410754], "xyz": [1.6373514043346504, 3.0111940875, 3.4251776694030243], "species": [{"occu": 1, "element": "Ti"}], "label": "Ti"}, {"properties": {"coordination_no": 8, "forces": [-0.0045416, 0.0, -0.00102791]}, "abc": [0.38974737, 0.25, 0.21589246], "xyz": [1.0926750856653498, 1.0037313625, 0.831061500596976], "species": [{"occu": 1, "element": "Ti"}], "label": "Ti"}, {"properties": {"coordination_no": 8, "forces": [-0.00038867, 0.0, -0.00200177]}, "abc": [0.93743654, 0.75, 0.32843797], "xyz": [2.659600592374019, 3.0111940875, 1.0902551814601458], "species": [{"occu": 1, "element": "Ni"}], "label": "Ni"}, {"properties": {"coordination_no": 8, "forces": [0.00038867, 0.0, 0.00200177]}, "abc": [0.06256346, 0.25, 0.67156203], "xyz": [0.07042589762598131, 1.0037313625, 3.1659839885398546], "species": [{"occu": 1, "element": "Ni"}], "label": "Ni"}], "@class": "Structure", "@module": "pymatgen.core.structure"}}