{"1": { "calculator": "vasp", "calculator_parameters": {}, "cell": {"__ndarray__": [[3, 3], "float64", [9.313894562, 0.0, 0.0, 0.0, 7.6624628, 0.0, 0.0, 0.0, 20.0]]}, "ctime": 21.325506354608596, "energy": -44.35341224, "forces": {"__ndarray__": [[12, 3], "float64", [0.004506, 0.003669, -0.0, -0.004506, -0.003669, -0.0, -0.004506, 0.003669, -0.0, 0.004506, -0.003669, -0.0, -0.006211, -0.003492, -0.0, 0.006211, 0.003492, -0.0, 0.006211, -0.003492, 0.0, -0.006211, 0.003492, 0.0, 0.005314, 0.004604, 0.0, -0.005314, -0.004604, 0.0, -0.005314, 0.004604, -0.0, 0.005314, -0.004604, 0.0]]}, "free_energy": -44.39981697, "key_value_pairs": {"E": 0.24401098000000024, "Au_rate": 0.6666666666666666, "Si_rate": 0.3333333333333333}, "mtime": 25.143661848327923, "numbers": {"__ndarray__": [[12], "int32", [14, 14, 14, 14, 79, 79, 79, 79, 79, 79, 79, 79]]}, "pbc": {"__ndarray__": [[3], "bool", [true, true, true]]}, "positions": {"__ndarray__": [[12, 3], "float64", [7.70953, 0.97379, 10.0, 1.60437, 6.68868, 10.0, 6.26132, 4.80502, 10.0, 3.05258, 2.85744, 10.0, 0.82957, 1.40623, 10.0, 8.48432, 6.25623, 10.0, 3.82738, 5.23747, 10.0, 5.48652, 2.425, 10.0, 5.87748, 7.14968, 10.0, 3.43641, 0.51279, 10.0, 8.09336, 3.31845, 10.0, 1.22053, 4.34402, 10.0]]}, "stress": {"__ndarray__": [[6], "float64", [4.71233939004186e-05, -3.993317538740109e-05, 0.0006619307673272972, -0.0, -0.0, -0.0]]}, "unique_id": "779136813a8fc47c982958a87a72ad25", "user": "yangxb"}, "ids": [1], "nextid": 2}