{"1": { "calculator": "vasp", "calculator_parameters": {}, "cell": {"__ndarray__": [[3, 3], "float64", [9.331743345, 0.0, 0.0, 0.0, 7.641312214, 0.0, 0.0, 0.0, 20.0]]}, "ctime": 21.325505521564345, "energy": -44.35052195, "forces": {"__ndarray__": [[12, 3], "float64", [0.008711, -3.2e-05, -0.0, -0.008711, -3.2e-05, 0.0, -0.007003, 0.001516, 0.0, 0.007003, 0.001516, -0.0, -0.002948, -0.003995, -0.0, 0.002948, -0.003995, -0.0, -0.002842, -0.000806, 0.0, 0.002842, -0.000806, -0.0, -0.003293, 0.000401, 0.0, 0.003293, 0.000401, 0.0, 0.000822, 0.002916, 0.0, -0.000822, 0.002916, 0.0]]}, "free_energy": -44.39866796, "key_value_pairs": {"E": 0.24425183749999993, "Au_rate": 0.6666666666666666, "Si_rate": 0.3333333333333333}, "mtime": 25.143678777967008, "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", [3.94608, 5.15775, 10.0, 5.38566, 1.3371, 10.0, 0.71809, 3.1681, 10.0, 8.61365, 6.98876, 10.0, 3.15185, 2.78448, 10.0, 6.1799, 6.60514, 10.0, 1.51344, 5.54445, 10.0, 7.8183, 1.72379, 10.0, 3.56055, 7.4941, 10.0, 5.7712, 3.67345, 10.0, 1.10512, 0.83318, 10.0, 8.22663, 4.65383, 10.0]]}, "stress": {"__ndarray__": [[6], "float64", [2.074677633443595e-05, -2.603333456405907e-05, 0.0006171604223673366, -0.0, -0.0, -0.0]]}, "unique_id": "2ab66121f2f2b56d0b4308990efbee75", "user": "yangxb"}, "ids": [1], "nextid": 2}