{"1": { "calculator": "vasp", "calculator_parameters": {}, "cell": {"__ndarray__": [[3, 3], "float64", [8.089110517, 0.0, 0.0, 0.0, 8.890781677, 0.0, 0.0, 0.0, 20.0]]}, "ctime": 21.325505452643903, "energy": -43.74663604, "forces": {"__ndarray__": [[12, 3], "float64", [-0.001029, -0.001831, 0.0, 0.001029, -0.001831, -0.0, 0.000809, 0.001416, -0.0, -0.000809, 0.001416, 0.0, 0.002995, 0.009386, 0.0, -0.002995, 0.009386, -0.0, -0.004015, -0.002854, 0.0, 0.004015, -0.002854, -0.0, 0.000428, -0.003426, -0.0, -0.000428, -0.003426, 0.0, -0.002483, -0.002691, 0.0, 0.002483, -0.002691, -0.0]]}, "free_energy": -43.79407253, "key_value_pairs": {"E": 0.29457566333333346, "Au_rate": 0.6666666666666666, "Si_rate": 0.3333333333333333}, "mtime": 25.417425445540687, "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", [5.12796, 1.19624, 10.0, 2.96115, 5.64163, 10.0, 7.9364, 5.64429, 10.0, 0.15271, 1.1989, 10.0, 5.59381, 5.6421, 10.0, 2.4953, 1.19671, 10.0, 6.76318, 3.058, 10.0, 1.32593, 7.50339, 10.0, 4.04182, 3.42197, 10.0, 4.04729, 7.86737, 10.0, 6.77135, 8.22512, 10.0, 1.31776, 3.77973, 10.0]]}, "stress": {"__ndarray__": [[6], "float64", [-1.2919923890578342e-06, -2.484120632101537e-05, 0.000534160834011341, -0.0, -0.0, -0.0]]}, "unique_id": "2373d424840bf5deb5d306e4d1e8fd85", "user": "yangxb"}, "ids": [1], "nextid": 2}