{"1": { "calculator": "vasp", "calculator_parameters": {}, "cell": {"__ndarray__": [[3, 3], "float64", [13.43925565, -0.0, 0.0, 0.0, 5.368721328, 0.0, 0.0, 0.0, 20.0]]}, "ctime": 21.32550678687731, "energy": -43.77962486, "forces": {"__ndarray__": [[12, 3], "float64", [-0.005672, -0.002844, 0.0, 0.005672, 0.002844, -0.0, 0.005672, -0.002844, -0.0, -0.005672, 0.002844, -0.0, 0.002477, -0.00428, 0.0, -0.002477, 0.00428, 0.0, -0.002477, -0.00428, -0.0, 0.002477, 0.00428, -0.0, -0.000776, 0.008462, 0.0, 0.000776, -0.008462, 0.0, 0.000776, 0.008462, -0.0, -0.000776, -0.008462, 0.0]]}, "free_energy": -43.83030151, "key_value_pairs": {"E": 0.29182659500000013, "Au_rate": 0.6666666666666666, "Si_rate": 0.3333333333333333}, "mtime": 25.146243166847338, "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", [12.21039, 0.74611, 10.0, 1.22886, 4.62261, 10.0, 7.94849, 3.43047, 10.0, 5.49077, 1.93825, 10.0, 12.4905, 3.68572, 10.0, 0.94875, 1.683, 10.0, 7.66838, 1.00136, 10.0, 5.77088, 4.36736, 10.0, 9.92585, 4.73374, 10.0, 3.51341, 0.63498, 10.0, 10.23304, 2.04938, 10.0, 3.20622, 3.31934, 10.0]]}, "stress": {"__ndarray__": [[6], "float64", [-6.225281202155961e-05, -7.018577012055723e-05, 0.0005508880784687081, -0.0, -0.0, 0.0]]}, "unique_id": "72b612edf5323094ba486f2ed01661ed", "user": "yangxb"}, "ids": [1], "nextid": 2}