{"1": { "calculator": "vasp", "calculator_parameters": {}, "cell": {"__ndarray__": [[3, 3], "float64", [9.311951521, -0.0, 0.0, -0.0, 7.662075988, 0.0, 0.0, 0.0, 20.0]]}, "ctime": 21.32550686877605, "energy": -44.34134836, "forces": {"__ndarray__": [[12, 3], "float64", [-0.001506, -0.00626, 0.0, 0.001506, 0.00626, 0.0, -0.001506, 0.00626, -0.0, 0.001506, -0.00626, -0.0, -0.000106, -0.007004, -0.0, 0.000106, 0.007004, -0.0, -0.000106, 0.007004, 0.0, 0.000106, -0.007004, 0.0, -0.000333, -0.008882, -0.0, 0.000333, 0.008882, 0.0, -0.000333, 0.008882, 0.0, 0.000333, -0.008882, 0.0]]}, "free_energy": -44.38775839, "key_value_pairs": {"E": 0.24501630333333355, "Au_rate": 0.6666666666666666, "Si_rate": 0.3333333333333333}, "mtime": 25.085587999730315, "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", [7.70691, 4.80784, 9.99996, 1.60504, 2.85423, 9.99996, 3.05094, 6.68527, 9.99996, 6.26102, 0.97681, 9.99996, 3.8293, 1.40421, 9.99996, 5.48265, 6.25787, 9.99996, 8.48527, 2.42683, 9.99996, 0.82668, 5.23525, 9.99996, 1.22178, 0.51067, 9.99996, 8.09017, 7.15141, 9.99996, 5.87776, 3.32037, 9.99996, 3.43419, 4.34171, 9.99996]]}, "stress": {"__ndarray__": [[6], "float64", [-6.846311360181345e-05, -1.5528874705197546e-05, 0.0006228714032175198, -0.0, -0.0, 0.0]]}, "unique_id": "2f9100fba3702c8402cd9abd12c623d6", "user": "yangxb"}, "ids": [1], "nextid": 2}