{"1": { "calculator": "vasp", "calculator_parameters": {}, "cell": {"__ndarray__": [[3, 3], "float64", [9.322385127, 0.0, 0.0, 0.0, 7.648779511, 0.0, 0.0, 0.0, 20.0]]}, "ctime": 21.325505428850654, "energy": -44.34256313, "forces": {"__ndarray__": [[12, 3], "float64", [-0.00547, 0.001407, 0.0, 0.00547, 0.001407, 0.0, 0.002162, -0.00103, 0.0, -0.002162, -0.00103, 0.0, -0.000972, -0.008388, 0.0, 0.000972, -0.008388, 0.0, 0.000319, 0.000891, 0.0, -0.000319, 0.000891, 0.0, 0.000611, 0.008506, 0.0, -0.000611, 0.008506, -0.0, -0.003116, -0.001385, -0.0, 0.003116, -0.001385, -0.0]]}, "free_energy": -44.39014945, "key_value_pairs": {"E": 0.24491507249999986, "Au_rate": 0.6666666666666666, "Si_rate": 0.3333333333333333}, "mtime": 24.9823358962501, "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", [5.37971, 3.87199, 10.0, 3.94268, 0.0476, 10.0, 0.71597, 2.03318, 10.0, 8.60642, 5.85757, 10.0, 5.76549, 1.53572, 10.0, 3.55689, 5.36011, 10.0, 7.81214, 3.48032, 10.0, 1.51024, 7.30471, 10.0, 8.21564, 0.54448, 10.0, 1.10674, 4.36887, 10.0, 6.17383, 6.24783, 10.0, 3.14855, 2.42344, 10.0]]}, "stress": {"__ndarray__": [[6], "float64", [-7.388074352308013e-05, -1.8599697195132108e-05, 0.000630186451913055, -0.0, -0.0, -0.0]]}, "unique_id": "1bb85f27235a3b977c4ad796defc5909", "user": "yangxb"}, "ids": [1], "nextid": 2}