{"1": { "calculator": "vasp", "calculator_parameters": {}, "cell": {"__ndarray__": [[3, 3], "float64", [7.661839708, -0.0, 0.0, 0.0, 9.314997739, 0.0, 0.0, 0.0, 20.0]]}, "ctime": 21.325507382602108, "energy": -44.35504101, "forces": {"__ndarray__": [[12, 3], "float64", [-0.001531, -0.005295, 0.0, 0.001531, 0.005295, 0.0, 0.001531, -0.005295, 0.0, -0.001531, 0.005295, 0.0, 0.005993, 0.00115, -0.0, -0.005993, -0.00115, 0.0, -0.005993, 0.00115, -0.0, 0.005993, -0.00115, -0.0, -0.005109, -0.000413, 0.0, 0.005109, 0.000413, 0.0, 0.005109, -0.000413, -0.0, -0.005109, 0.000413, 0.0]]}, "free_energy": -44.40163872, "key_value_pairs": {"E": 0.2438752491666666, "Au_rate": 0.6666666666666666, "Si_rate": 0.3333333333333333}, "mtime": 25.587210185003084, "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", [4.80866, 7.71199, 10.0, 2.85318, 1.60301, 10.0, 6.6841, 3.05449, 10.0, 0.97774, 6.2605, 10.0, 3.32256, 5.88066, 10.0, 4.33928, 3.43434, 10.0, 0.50836, 1.22316, 10.0, 7.15348, 8.09184, 10.0, 5.23521, 0.82728, 10.0, 2.42663, 8.48772, 10.0, 6.25755, 5.48478, 10.0, 1.40429, 3.83022, 10.0]]}, "stress": {"__ndarray__": [[6], "float64", [5.2590955894692336e-05, 1.6820867094255383e-05, 0.0006277585048630863, -0.0, -0.0, -0.0]]}, "unique_id": "b6ac7446e47141f3d935112c9db6d7c9", "user": "yangxb"}, "ids": [1], "nextid": 2}