{"1": { "calculator": "vasp", "calculator_parameters": {}, "cell": {"__ndarray__": [[3, 3], "float64", [11.499497784, 0.0, 0.0, 0.0, 7.464726543, 0.0, 0.0, 0.0, 20.0]]}, "ctime": 21.325505877457246, "energy": -50.01851648, "forces": {"__ndarray__": [[14, 3], "float64", [-0.003847, 0.00037, -0.0, 0.003847, 0.00037, -0.0, -0.003847, 0.00037, -0.0, 0.003847, 0.00037, -0.0, -0.001679, -0.005239, 0.0, 0.001679, -0.005239, 0.0, -0.001679, -0.005239, -0.0, 0.001679, -0.005239, -0.0, -0.0037, 0.000249, -0.0, 0.0037, 0.000249, 0.0, -0.0037, 0.000249, -0.0, 0.0037, 0.000249, 0.0, 0.0, 0.009239, 0.0, -0.0, 0.009239, -0.0]]}, "free_energy": -50.08604253, "key_value_pairs": {"E": 0.2613866799999998, "Au_rate": 0.7142857142857143, "Si_rate": 0.2857142857142857}, "mtime": 25.58731958159183, "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", [8.12444, 2.54331, 10.0, 3.37506, 2.54331, 10.0, 2.37469, 6.27568, 10.0, 9.12481, 6.27568, 10.0, 7.16355, 4.89048, 10.0, 4.33594, 4.89048, 10.0, 1.4138, 1.15812, 10.0, 10.08569, 1.15812, 10.0, 1.41282, 3.92866, 10.0, 10.08668, 3.92866, 10.0, 7.16257, 0.1963, 10.0, 4.33693, 0.1963, 10.0, 5.74975, 2.54357, 10.0, -0.0, 6.27594, 10.0]]}, "stress": {"__ndarray__": [[6], "float64", [-3.8566284888832654e-05, -4.1924216798557846e-05, 0.0005145250463013123, -0.0, -0.0, -0.0]]}, "unique_id": "976d27e18ee12ad01e7169f6d73ff8f1", "user": "yangxb"}, "ids": [1], "nextid": 2}