{"1": { "calculator": "vasp", "calculator_parameters": {}, "cell": {"__ndarray__": [[3, 3], "float64", [9.279131181, -1e-09, 0.0, 1e-09, 9.279131181, 0.0, 0.0, 0.0, 20.0]]}, "ctime": 21.325508084255855, "energy": -50.36610593, "forces": {"__ndarray__": [[14, 3], "float64", [0.001887, 0.005178, -0.0, -0.001887, -0.005178, 0.0, -0.005178, 0.001887, -0.0, 0.005178, -0.001887, 0.0, -0.002369, -0.004326, -0.0, 0.002369, 0.004326, 0.0, 0.004326, -0.002369, 0.0, -0.004326, 0.002369, 0.0, 0.000533, -0.007219, 0.0, -0.000533, 0.007219, -0.0, 0.007219, 0.000533, 0.0, -0.007219, -0.000533, 0.0, 0.0, 0.0, -0.0, -0.0, -0.0, -0.0]]}, "free_energy": -50.41645977, "key_value_pairs": {"E": 0.2365588621428569, "Au_rate": 0.7142857142857143, "Si_rate": 0.2857142857142857}, "mtime": 24.982309213563937, "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", [6.37001, 1.73036, 10.0, 2.90912, 7.54877, 10.0, 7.54877, 6.37001, 10.0, 1.73036, 2.90912, 10.0, 1.87705, 0.51266, 10.0, 7.40208, 8.76647, 10.0, 8.76647, 1.87705, 10.0, 0.51266, 7.40208, 10.0, 4.12777, 2.76338, 10.0, 5.15136, 6.51575, 10.0, 6.51575, 4.12777, 10.0, 2.76338, 5.15136, 10.0, 4.63957, -0.0, 10.0, 0.0, 4.63957, 10.0]]}, "stress": {"__ndarray__": [[6], "float64", [-4.1755696052158994e-06, -4.1755696052158994e-06, 0.0005530476406262637, 0.0, -0.0, -0.0]]}, "unique_id": "d45ece7819b51496bbd1c11833442738", "user": "yangxb"}, "ids": [1], "nextid": 2}