{"1": { "calculator": "vasp", "calculator_parameters": {}, "cell": {"__ndarray__": [[3, 3], "float64", [11.498554971, 0.0, 0.0, 0.0, 7.463756162, 0.0, 0.0, 0.0, 20.0]]}, "ctime": 21.325507936529714, "energy": -50.03816999, "forces": {"__ndarray__": [[14, 3], "float64", [0.000377, 0.002235, -0.0, -0.000377, 0.002235, -0.0, -0.000377, 0.002235, -0.0, 0.000377, 0.002235, 0.0, 0.000793, -0.00631, -0.0, -0.000793, -0.00631, -0.0, -0.000793, -0.00631, -0.0, 0.000793, -0.00631, -0.0, 0.0, 0.00283, -0.0, 0.0, 0.00283, -0.0, -0.005936, 0.00266, 0.0, 0.005936, 0.00266, 0.0, 0.005936, 0.00266, 0.0, -0.005936, 0.00266, 0.0]]}, "free_energy": -50.10564803, "key_value_pairs": {"E": 0.25998285785714287, "Au_rate": 0.7142857142857143, "Si_rate": 0.2857142857142857}, "mtime": 24.982294395877577, "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", [8.12334, 6.61279, 10.0, 3.37521, 6.61279, 10.0, 9.12449, 2.88092, 10.0, 2.37407, 2.88092, 10.0, 1.41246, 5.22917, 10.0, 10.0861, 5.22917, 10.0, 4.33682, 1.49729, 10.0, 7.16174, 1.49729, 10.0, -0.0, 2.88126, 10.0, 5.74928, 6.61313, 10.0, 1.41352, 0.53398, 10.0, 10.08504, 0.53398, 10.0, 4.33576, 4.26585, 10.0, 7.1628, 4.26585, 10.0]]}, "stress": {"__ndarray__": [[6], "float64", [-1.198993903082174e-05, 4.394022424621814e-05, 0.0006251745200849708, -0.0, -0.0, -0.0]]}, "unique_id": "39bf845e30932376df8a792dfef161be", "user": "yangxb"}, "ids": [1], "nextid": 2}