{"1": { "calculator": "vasp", "calculator_parameters": {}, "cell": {"__ndarray__": [[3, 3], "float64", [8.973166286, -0.0, 0.0, 0.0, 14.96664702, 0.0, 0.0, 0.0, 20.0]]}, "ctime": 21.325508006632443, "energy": -81.78006755, "forces": {"__ndarray__": [[22, 3], "float64", [0.00614, -0.0, -0.0, -0.00614, 0.0, 0.0, -0.00614, 0.0, 0.0, 0.00614, -0.0, -0.0, -0.0, -0.00269, -0.0, -0.0, -0.00269, 0.0, -0.0, 0.00269, 0.0, -0.0, 0.00269, -0.0, -0.0, -0.005065, -0.0, -0.0, -0.005065, -0.0, -0.0, 0.005065, 0.0, -0.0, 0.005065, 0.0, 0.003425, -0.00026, -0.0, -0.003425, -0.00026, 0.0, -0.003425, 0.00026, 0.0, 0.003425, 0.00026, 0.0, -0.003425, 0.00026, 0.0, 0.003425, 0.00026, 0.0, 0.003425, -0.00026, -0.0, -0.003425, -0.00026, -0.0, -0.0, 0.0, -0.0, -0.0, 0.0, -0.0]]}, "free_energy": -81.86767871, "key_value_pairs": {"E": 0.290301565909091, "Au_rate": 0.6363636363636364, "Si_rate": 0.36363636363636365}, "mtime": 24.98229486068979, "numbers": {"__ndarray__": [[22], "int32", [14, 14, 14, 14, 14, 14, 14, 14, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79]]}, "pbc": {"__ndarray__": [[3], "bool", [true, true, true]]}, "positions": {"__ndarray__": [[22, 3], "float64", [2.04017, 7.48332, 10.0, 2.44641, -0.0, 10.0, 6.933, 7.48332, 10.0, 6.52675, -0.0, 10.0, 4.48658, 11.2473, 10.0, 0.0, 3.76398, 10.0, 0.0, 11.20267, 10.0, 4.48658, 3.71934, 10.0, 4.48658, 1.37488, 10.0, 0.0, 8.8582, 10.0, 0.0, 6.10844, 10.0, 4.48658, 13.59177, 10.0, 7.05994, 12.57211, 10.0, 6.39981, 5.08879, 10.0, 6.39981, 9.87786, 10.0, 7.05994, 2.39454, 10.0, 1.91323, 2.39454, 10.0, 2.57336, 9.87786, 10.0, 2.57336, 5.08879, 10.0, 1.91323, 12.57211, 10.0, 0.0, -0.0, 10.0, 4.48658, 7.48332, 10.0]]}, "stress": {"__ndarray__": [[6], "float64", [6.303924217142091e-07, 9.67433914511905e-07, 0.0005034338845846178, -0.0, -0.0, -0.0]]}, "unique_id": "29a168cd262466778373825ffe8e75f0", "user": "yangxb"}, "ids": [1], "nextid": 2}