{"1": { "calculator": "vasp", "calculator_parameters": {}, "cell": {"__ndarray__": [[3, 3], "float64", [9.311463877, -0.0, 0.0, 0.0, 7.663865445, 0.0, 0.0, 0.0, 20.0]]}, "ctime": 21.325506665507536, "energy": -44.34888414, "forces": {"__ndarray__": [[12, 3], "float64", [-0.017018, 0.001102, 0.0, 0.017018, -0.001102, 0.0, -0.017018, -0.001102, -0.0, 0.017018, 0.001102, 0.0, 0.001347, 0.014251, 0.0, -0.001347, -0.014251, -0.0, 0.001347, -0.014251, -0.0, -0.001347, 0.014251, 0.0, -0.006298, 0.006529, 0.0, 0.006298, -0.006529, -0.0, -0.006298, -0.006529, 0.0, 0.006298, 0.006529, 0.0]]}, "free_energy": -44.39518673, "key_value_pairs": {"E": 0.24438832166666646, "Au_rate": 0.6666666666666666, "Si_rate": 0.3333333333333333}, "mtime": 25.08794769844753, "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", [3.05324, 6.68955, 10.00004, 6.25823, 0.97431, 10.00004, 7.70897, 4.80625, 10.00004, 1.60249, 2.85762, 10.00004, 5.87673, 3.31917, 10.00004, 3.43473, 4.34469, 10.00004, 1.221, 0.51276, 10.00004, 8.09046, 7.15111, 10.00004, 3.82731, 1.40572, 10.00004, 5.48416, 6.25815, 10.00004, 8.48304, 2.42622, 10.00004, 0.82843, 5.23765, 10.00004]]}, "stress": {"__ndarray__": [[6], "float64", [-3.5052315250960376e-05, 6.615999673436253e-06, 0.0006390681193991868, -0.0, -0.0, -0.0]]}, "unique_id": "8b4baa7281910e63523e10fff616dcea", "user": "yangxb"}, "ids": [1], "nextid": 2}