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TiO2_super.json
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TiO2_super.json
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{"lattice": {"a": 5.09646809100046, "gamma": 89.16919371097363, "c": 9.6173435, "b": 5.963914275240817, "matrix": [[-3.9013138307716715, 0.07943925731000023, -3.2783268294685906], [-3.9013138307716715, 0.07943925731000023, 4.51017885240141], [-5.888924466787802e-16, 9.6173435, 5.888924466787802e-16]], "volume": 292.22687667267996, "alpha": 89.23679842422082, "beta": 89.10688766889274}, "sites": [{"properties": {}, "abc": [0.5543880236967571, 0.8785347862274282, 0.3695390575900263], "xyz": [-5.590281576785431, 3.667814377312501, 2.1448838819207925], "species": [{"occu": 1.0, "element": "Ti"}], "label": "Ti"}, {"properties": {}, "abc": [0.5322928636083691, 0.3738370464883816, 0.3573703669426008], "xyz": [-3.535097150736345, 3.5089358626925002, -0.05895803458588002], "species": [{"occu": 1.0, "element": "Ti"}], "label": "Ti"}, {"properties": {}, "abc": [0.49851280979431856, 0.6262498389376108, 0.6511904605214743], "xyz": [-4.388052077833255, 6.352072652223501, 1.1902108607137147], 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