{"1": { "calculator": "vasp", "calculator_parameters": {}, "cell": {"__ndarray__": [[3, 3], "float64", [9.279233888, 0.0, 0.0, 0.0, 9.279233888, 0.0, 0.0, 0.0, 20.0]]}, "ctime": 21.325505224641713, "energy": -50.3626043, "forces": {"__ndarray__": [[14, 3], "float64", [0.002991, -0.002991, 0.0, -0.002991, 0.002991, 0.0, 0.002991, 0.002991, 0.0, -0.002991, -0.002991, 0.0, 0.002817, 0.001205, -0.0, -0.002817, -0.001205, -0.0, -0.001205, 0.002817, -0.0, 0.001205, -0.002817, -0.0, -0.002817, 0.001205, -0.0, 0.002817, -0.001205, 0.0, 0.001205, 0.002817, 0.0, -0.001205, -0.002817, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0]]}, "free_energy": -50.41290871, "key_value_pairs": {"E": 0.2368089785714285, "Au_rate": 0.7142857142857143, "Si_rate": 0.2857142857142857}, "mtime": 25.03220012420932, "numbers": {"__ndarray__": [[14], "int32", [14, 14, 14, 14, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79]]}, "pbc": {"__ndarray__": [[3], "bool", [true, true, true]]}, "positions": {"__ndarray__": [[14, 3], "float64", [1.7313, 2.90832, 10.0, 7.54794, 6.37091, 10.0, 6.37091, 1.7313, 10.0, 2.90832, 7.54794, 10.0, 2.76246, 5.15039, 10.0, 6.51677, 4.12884, 10.0, 4.12884, 2.76246, 10.0, 5.15039, 6.51677, 10.0, 1.87715, 0.51077, 10.0, 7.40208, 8.76846, 10.0, 0.51077, 7.40208, 10.0, 8.76846, 1.87715, 10.0, 4.63962, 0.0, 10.0, -0.0, 4.63962, 10.0]]}, "stress": {"__ndarray__": [[6], "float64", [8.806769376621276e-06, 8.806769376621276e-06, 0.0005165535367672243, -0.0, -0.0, -0.0]]}, "unique_id": "7af57fff79db373d660103ffbd33c729", "user": "yangxb"}, "ids": [1], "nextid": 2}