{"1": { "calculator": "vasp", "calculator_parameters": {}, "cell": {"__ndarray__": [[3, 3], "float64", [7.597503014, -0.0, 0.0, 0.0, 9.367285628, 0.0, 0.0, 0.0, 20.0]]}, "ctime": 21.325507170834673, "energy": -44.33323569, "forces": {"__ndarray__": [[12, 3], "float64", [0.012665, -0.008501, -0.0, -0.012665, 0.008501, -0.0, -0.012665, -0.008501, 0.0, 0.012665, 0.008501, 0.0, 0.003166, 0.002753, 0.0, -0.003166, -0.002753, 0.0, -0.003166, 0.002753, 0.0, 0.003166, -0.002753, -0.0, -0.000567, 0.001852, 0.0, 0.000567, -0.001852, -0.0, 0.000567, 0.001852, -0.0, -0.000567, -0.001852, 0.0]]}, "free_energy": -44.38378388, "key_value_pairs": {"E": 0.2456923591666665, "Au_rate": 0.6666666666666666, "Si_rate": 0.3333333333333333}, "mtime": 25.04958909978169, "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", [2.77336, 3.06007, 10.0, 4.82414, 6.30721, 10.0, 1.02539, 7.74372, 10.0, 6.57212, 1.62357, 10.0, 6.25481, 8.55645, 10.0, 1.34269, 0.81084, 10.0, 5.14145, 3.8728, 10.0, 2.45606, 5.49448, 10.0, 7.14556, 5.9212, 10.0, 0.45194, 3.44608, 10.0, 4.25069, 1.23756, 10.0, 3.34681, 8.12972, 10.0]]}, "stress": {"__ndarray__": [[6], "float64", [7.115320403506915e-06, -2.4316919554441173e-05, 0.0005455578296752038, -0.0, -0.0, -0.0]]}, "unique_id": "df91613c55f1960d130dbb906339c017", "user": "yangxb"}, "ids": [1], "nextid": 2}