{"1": { "calculator": "vasp", "calculator_parameters": {}, "cell": {"__ndarray__": [[3, 3], "float64", [9.311390502, 0.0, 0.0, 0.0, 7.664960268, 0.0, 0.0, 0.0, 20.0]]}, "ctime": 21.32550626271158, "energy": -44.35723881, "forces": {"__ndarray__": [[12, 3], "float64", [9.2e-05, -0.003102, -0.0, -9.2e-05, 0.003102, -0.0, 9.2e-05, 0.003102, -0.0, -9.2e-05, -0.003102, 0.0, 0.008516, 0.002165, 0.0, -0.008516, -0.002165, -0.0, 0.008516, -0.002165, 0.0, -0.008516, 0.002165, 0.0, 0.002053, 0.011788, 0.0, -0.002053, -0.011788, 0.0, 0.002053, -0.011788, -0.0, -0.002053, 0.011788, -0.0]]}, "free_energy": -44.40353925, "key_value_pairs": {"E": 0.24369209916666681, "Au_rate": 0.6666666666666666, "Si_rate": 0.3333333333333333}, "mtime": 25.143534842808148, "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", [3.0533, 2.85717, 10.0, 6.25809, 4.80779, 10.0, 7.70899, 0.97531, 10.0, 1.6024, 6.68965, 10.0, 3.43308, 0.51063, 10.0, 5.87831, 7.15433, 10.0, 8.08877, 3.32185, 10.0, 1.22262, 4.34311, 10.0, 5.4838, 2.42448, 10.0, 3.82759, 5.24048, 10.0, 0.82811, 1.408, 10.0, 8.48328, 6.25696, 10.0]]}, "stress": {"__ndarray__": [[6], "float64", [-2.316224036615277e-05, 3.712449628075362e-05, 0.000668084895325418, -0.0, -0.0, 0.0]]}, "unique_id": "d9aaa2d7ed176186dfb59464e202dd40", "user": "yangxb"}, "ids": [1], "nextid": 2}