{"1": { "calculator": "vasp", "calculator_parameters": {}, "cell": {"__ndarray__": [[3, 3], "float64", [11.500057161, 0.0, 0.0, 0.0, 7.462864643, 0.0, 0.0, 0.0, 20.0]]}, "ctime": 21.32550798228334, "energy": -50.0318342, "forces": {"__ndarray__": [[14, 3], "float64", [-0.001516, 0.001047, 0.0, 0.001516, 0.001047, 0.0, 0.001516, 0.001047, 0.0, -0.001516, 0.001047, 0.0, -0.00028, -0.004832, 0.0, 0.00028, -0.004832, 0.0, 0.00028, -0.004832, 0.0, -0.00028, -0.004832, 0.0, 0.0, -0.002772, -0.0, 0.0, -0.002772, 0.0, 0.003718, 0.005172, -0.0, -0.003718, 0.005172, -0.0, -0.003718, 0.005172, -0.0, 0.003718, 0.005172, -0.0]]}, "free_energy": -50.09925978, "key_value_pairs": {"E": 0.2604354142857144, "Au_rate": 0.7142857142857143, "Si_rate": 0.2857142857142857}, "mtime": 25.587319671290203, "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", [9.12629, 4.17209, 10.0, 2.37376, 4.17209, 10.0, 8.12379, 0.44066, 10.0, 3.37627, 0.44066, 10.0, 10.08736, 6.51992, 10.0, 1.4127, 6.51992, 10.0, 7.16273, 2.78849, 10.0, 4.33733, 2.78849, 10.0, 0.0, 4.17298, 10.0, 5.75003, 0.44155, 10.0, 1.41208, 1.8247, 10.0, 10.08798, 1.8247, 10.0, 4.33795, 5.55613, 10.0, 7.16211, 5.55613, 10.0]]}, "stress": {"__ndarray__": [[6], "float64", [-4.645555242394909e-05, -5.35334237727007e-05, 0.0005345353245588939, -0.0, -0.0, -0.0]]}, "unique_id": "70c6d7eba8ba24dcdd7a153fa6f57c7b", "user": "yangxb"}, "ids": [1], "nextid": 2}