{"1": { "calculator": "vasp", "calculator_parameters": {}, "cell": {"__ndarray__": [[3, 3], "float64", [5.370595291, -0.0, 0.0, 0.0, 13.435614055, 0.0, 0.0, 0.0, 20.0]]}, "ctime": 21.32550714999116, "energy": -43.79401873, "forces": {"__ndarray__": [[12, 3], "float64", [-0.022812, -0.02922, -0.0, 0.022812, 0.02922, -0.0, 0.022812, -0.02922, -0.0, -0.022812, 0.02922, -0.0, 0.025815, -0.002629, -0.0, -0.025815, 0.002629, -0.0, -0.025815, -0.002629, -0.0, 0.025815, 0.002629, -0.0, 0.014187, -0.011369, 0.0, -0.014187, 0.011369, 0.0, -0.014187, -0.011369, 0.0, 0.014187, 0.011369, -0.0]]}, "free_energy": -43.84449094, "key_value_pairs": {"E": 0.29062710583333357, "Au_rate": 0.6666666666666666, "Si_rate": 0.3333333333333333}, "mtime": 25.143473345845024, "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", [1.94608, 12.21222, 10.00002, 3.42452, 1.22339, 10.00002, 0.73922, 5.49441, 9.99998, 4.63138, 7.9412, 9.99998, 1.68508, 7.66808, 10.00002, 3.68551, 5.76753, 10.00002, 1.00021, 0.95027, 9.99998, 4.37038, 12.48534, 9.99998, 4.72877, 3.20106, 10.00002, 0.64183, 10.23456, 10.00002, 3.32713, 9.91887, 9.99998, 2.04347, 3.51675, 9.99998]]}, "stress": {"__ndarray__": [[6], "float64", [-4.734808822895039e-05, -5.23787445844123e-05, 0.0005382615055070463, -0.0, -0.0, 0.0]]}, "unique_id": "a65433b014c6ab5a963d717a02a396ef", "user": "yangxb"}, "ids": [1], "nextid": 2}