{"1": { "calculator": "vasp", "calculator_parameters": {}, "cell": {"__ndarray__": [[3, 3], "float64", [11.499361603, 0.0, 0.0, 0.0, 7.463469127, 0.0, 0.0, 0.0, 20.0]]}, "ctime": 21.32550795466004, "energy": -50.04162397, "forces": {"__ndarray__": [[14, 3], "float64", [-0.001224, -0.000623, 0.0, 0.001224, -0.000623, -0.0, -0.001224, -0.000623, 0.0, 0.001224, -0.000623, -0.0, -0.003312, 0.000185, 0.0, 0.003312, 0.000185, 0.0, -0.003312, 0.000185, 0.0, 0.003312, 0.000185, 0.0, 0.000105, 0.001055, -0.0, -0.000105, 0.001055, -0.0, 0.000105, 0.001055, 0.0, -0.000105, 0.001055, 0.0, -0.0, -0.001233, -0.0, -0.0, -0.001233, -0.0]]}, "free_energy": -50.10909906, "key_value_pairs": {"E": 0.25973614499999975, "Au_rate": 0.7142857142857143, "Si_rate": 0.2857142857142857}, "mtime": 24.872762496958487, "numbers": {"__ndarray__": [[14], "int32", [14, 14, 14, 14, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79]]}, "pbc": {"__ndarray__": [[3], "bool", [true, true, true]]}, "positions": {"__ndarray__": [[14, 3], "float64", [2.37402, 5.78497, 10.0, 9.12534, 5.78497, 10.0, 8.1237, 2.05324, 10.0, 3.37566, 2.05324, 10.0, 1.41335, 0.66731, 10.0, 10.08601, 0.66731, 10.0, 7.16303, 4.39904, 10.0, 4.33633, 4.39904, 10.0, 1.41201, 3.43645, 10.0, 10.08735, 3.43645, 10.0, 7.16169, 7.16819, 10.0, 4.33767, 7.16819, 10.0, 5.74968, 2.05243, 10.0, 0.0, 5.78417, 10.0]]}, "stress": {"__ndarray__": [[6], "float64", [4.487645061510063e-06, 1.2982338981837175e-06, 0.0005441722146492577, -0.0, -0.0, -0.0]]}, "unique_id": "c252140930753abeffa9babaebd887df", "user": "yangxb"}, "ids": [1], "nextid": 2}