{"1": { "calculator": "vasp", "calculator_parameters": {}, "cell": {"__ndarray__": [[3, 3], "float64", [9.335491439, -0.0, 0.0, 0.0, 7.634624082, 0.0, 0.0, 0.0, 20.0]]}, "ctime": 21.325506877336743, "energy": -44.33436488, "forces": {"__ndarray__": [[12, 3], "float64", [-0.000343, 0.00387, -0.0, 0.000343, -0.00387, -0.0, -0.000343, -0.00387, 0.0, 0.000343, 0.00387, 0.0, 0.003018, -0.006522, 0.0, -0.003018, 0.006522, 0.0, 0.003018, 0.006522, -0.0, -0.003018, -0.006522, -0.0, -0.00087, -0.000545, -0.0, 0.00087, 0.000545, 0.0, -0.00087, 0.000545, -0.0, 0.00087, -0.000545, 0.0]]}, "free_energy": -44.38289866, "key_value_pairs": {"E": 0.24559825999999982, "Au_rate": 0.6666666666666666, "Si_rate": 0.3333333333333333}, "mtime": 25.143535028454746, "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", [1.62077, 6.6324, 10.0, 7.71472, 1.00223, 10.0, 6.28852, 4.81954, 10.0, 3.04698, 2.81508, 10.0, 5.48268, 2.4478, 10.0, 3.85281, 5.18683, 10.0, 0.81494, 1.36952, 10.0, 8.52055, 6.26511, 10.0, 8.10792, 3.33234, 10.0, 1.22757, 4.30229, 10.0, 3.44017, 0.48498, 10.0, 5.89532, 7.14965, 10.0]]}, "stress": {"__ndarray__": [[6], "float64", [4.12314092855848e-05, -1.7363878388207226e-05, 0.000569075836061532, -0.0, -0.0, 0.0]]}, "unique_id": "e766ba5d36d121fb8f86883e1cdc6713", "user": "yangxb"}, "ids": [1], "nextid": 2}