{"1": { "calculator": "vasp", "calculator_parameters": {}, "cell": {"__ndarray__": [[3, 3], "float64", [7.66284909, 0.0, 0.0, 0.0, 9.313368319, 0.0, 0.0, 0.0, 20.0]]}, "ctime": 21.325506570502753, "energy": -44.34201731, "forces": {"__ndarray__": [[12, 3], "float64", [-0.004922, 0.003189, 0.0, 0.004922, -0.003189, -0.0, 0.004922, 0.003189, -0.0, -0.004922, -0.003189, 0.0, -0.003585, -0.005328, -0.0, 0.003585, 0.005328, -0.0, 0.003585, -0.005328, 0.0, -0.003585, 0.005328, 0.0, 0.000335, 0.008001, 0.0, -0.000335, -0.008001, -0.0, -0.000335, 0.008001, -0.0, 0.000335, -0.008001, 0.0]]}, "free_energy": -44.38855606, "key_value_pairs": {"E": 0.2449605574999998, "Au_rate": 0.6666666666666666, "Si_rate": 0.3333333333333333}, "mtime": 25.1435131577673, "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", [4.80948, 1.6038, 10.0, 2.85337, 7.70957, 10.0, 6.68479, 6.26048, 10.0, 0.97806, 3.05289, 10.0, 1.40362, 5.48479, 10.0, 6.25923, 3.82857, 10.0, 2.42781, 0.82811, 10.0, 5.23504, 8.48526, 10.0, 7.15418, 1.22171, 10.0, 0.50867, 8.09165, 10.0, 4.34009, 5.8784, 10.0, 3.32276, 3.43497, 10.0]]}, "stress": {"__ndarray__": [[6], "float64", [7.803134709179248e-05, -6.818224569114872e-05, 0.000631465961283861, -0.0, -0.0, 0.0]]}, "unique_id": "8e84b683f63a99af73cbe34d8e948059", "user": "yangxb"}, "ids": [1], "nextid": 2}