{"1": { "calculator": "vasp", "calculator_parameters": {}, "cell": {"__ndarray__": [[3, 3], "float64", [11.501308882, 0.0, 0.0, 0.0, 7.465135014, 0.0, 0.0, 0.0, 20.0]]}, "ctime": 21.325505895758866, "energy": -50.01506372, "forces": {"__ndarray__": [[14, 3], "float64", [0.008054, 0.000703, -0.0, -0.008054, 0.000703, -0.0, 0.008054, 0.000703, 0.0, -0.008054, 0.000703, -0.0, -0.009114, 0.003561, 0.0, 0.009114, 0.003561, 0.0, -0.009114, 0.003561, -0.0, 0.009114, 0.003561, -0.0, 0.0, 0.001866, 0.0, 0.0, 0.001866, -0.0, -0.002026, -0.005197, -0.0, 0.002026, -0.005197, -0.0, -0.002026, -0.005197, -0.0, 0.002026, -0.005197, 0.0]]}, "free_energy": -50.08251383, "key_value_pairs": {"E": 0.26163330571428567, "Au_rate": 0.7142857142857143, "Si_rate": 0.2857142857142857}, "mtime": 25.14355205719645, "numbers": {"__ndarray__": [[14], "int32", [14, 14, 14, 14, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79]]}, "pbc": {"__ndarray__": [[3], "bool", [true, true, true]]}, "positions": {"__ndarray__": [[14, 3], "float64", [3.376, 6.83073, 10.0, 8.12531, 6.83073, 10.0, 9.12665, 3.09816, 10.0, 2.37466, 3.09816, 10.0, 10.08924, 0.74949, 10.0, 1.41207, 0.74949, 10.0, 4.33858, 4.48206, 10.0, 7.16272, 4.48206, 10.0, 5.75065, 6.82972, 10.0, 0.0, 3.09716, 10.0, 10.0884, 5.44579, 10.0, 1.41291, 5.44579, 10.0, 4.33775, 1.71323, 10.0, 7.16356, 1.71323, 10.0]]}, "stress": {"__ndarray__": [[6], "float64", [-3.651282838641706e-06, 4.485772608772298e-05, 0.00055132498410752, -0.0, -0.0, -0.0]]}, "unique_id": "e977d75ef1469049033f9d0acdbb8da3", "user": "yangxb"}, "ids": [1], "nextid": 2}