{"1": { "calculator": "vasp", "calculator_parameters": {}, "cell": {"__ndarray__": [[3, 3], "float64", [7.662336985, 0.0, 0.0, 0.0, 9.3125713, 0.0, 0.0, 0.0, 20.0]]}, "ctime": 21.32550732205405, "energy": -44.33603268, "forces": {"__ndarray__": [[12, 3], "float64", [-0.003257, 0.000522, 0.0, 0.003257, -0.000522, -0.0, 0.003257, 0.000522, -0.0, -0.003257, -0.000522, 0.0, -0.005464, 0.006449, -0.0, 0.005464, -0.006449, 0.0, 0.005464, 0.006449, 0.0, -0.005464, -0.006449, -0.0, -0.007874, -0.002524, -0.0, 0.007874, 0.002524, 0.0, 0.007874, -0.002524, 0.0, -0.007874, 0.002524, -0.0]]}, "free_energy": -44.38240534, "key_value_pairs": {"E": 0.24545927666666648, "Au_rate": 0.6666666666666666, "Si_rate": 0.3333333333333333}, "mtime": 25.14351650899492, "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", [6.68817, 7.70876, 10.0, 0.97416, 1.60381, 10.0, 4.80533, 3.05248, 10.0, 2.857, 6.2601, 10.0, 0.51207, 5.87742, 10.0, 7.15027, 3.43515, 10.0, 3.3191, 1.22114, 10.0, 4.34324, 8.09143, 10.0, 1.40628, 8.48443, 10.0, 6.25605, 0.82814, 10.0, 2.42488, 3.82815, 10.0, 5.23745, 5.48442, 10.0]]}, "stress": {"__ndarray__": [[6], "float64", [-3.05334626438209e-05, -3.886587732687505e-05, 0.0006100700680003331, -0.0, -0.0, 0.0]]}, "unique_id": "3d7ac35ae4b2c3ef7debc553c62d7342", "user": "yangxb"}, "ids": [1], "nextid": 2}