{"1": { "calculator": "vasp", "calculator_parameters": {}, "cell": {"__ndarray__": [[3, 3], "float64", [9.43494773, -0.0, 0.0, 0.0, 7.524913515, 0.0, 0.0, 0.0, 20.0]]}, "ctime": 21.32550643439387, "energy": -44.32756827, "forces": {"__ndarray__": [[12, 3], "float64", [-0.002788, 0.02374, -0.0, 0.002788, -0.02374, 0.0, 0.002788, 0.02374, -0.0, -0.002788, -0.02374, 0.0, -0.007099, 0.035424, -0.0, 0.007099, -0.035424, -0.0, 0.007099, 0.035424, 0.0, -0.007099, -0.035424, 0.0, -0.006183, 0.009656, -0.0, 0.006183, -0.009656, -0.0, 0.006183, 0.009656, 0.0, -0.006183, -0.009656, 0.0]]}, "free_energy": -44.38084606, "key_value_pairs": {"E": 0.24616464416666664, "Au_rate": 0.6666666666666666, "Si_rate": 0.3333333333333333}, "mtime": 25.14351110046075, "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", [3.08255, 2.71128, 10.0, 6.3524, 4.81364, 10.0, 1.63492, 6.47373, 10.0, 7.80003, 1.05118, 10.0, 8.63333, 6.22322, 10.0, 0.80162, 1.3017, 10.0, 5.51909, 2.46076, 10.0, 3.91585, 5.06415, 10.0, 3.46502, 0.4036, 10.0, 5.96993, 7.12132, 10.0, 1.25246, 4.16605, 10.0, 8.18249, 3.35886, 10.0]]}, "stress": {"__ndarray__": [[6], "float64", [9.366632745213006e-05, -0.00036557767252123424, 0.0005471306899749265, -0.0, -0.0, -0.0]]}, "unique_id": "53b877c0dcdff08d1a27922984e51f85", "user": "yangxb"}, "ids": [1], "nextid": 2}