{"1": { "calculator": "vasp", "calculator_parameters": {}, "cell": {"__ndarray__": [[3, 3], "float64", [11.500229951, 0.0, 0.0, 0.0, 7.463098613, 0.0, 0.0, 0.0, 20.0]]}, "ctime": 21.325505923043202, "energy": -50.0356498, "forces": {"__ndarray__": [[14, 3], "float64", [0.006626, -0.00183, 0.0, -0.006626, -0.00183, 0.0, 0.006626, -0.00183, 0.0, -0.006626, -0.00183, 0.0, 0.0, 0.006641, 0.0, 0.0, 0.006641, 0.0, 0.002225, 0.000892, 0.0, -0.002225, 0.000892, -0.0, 0.002225, 0.000892, -0.0, -0.002225, 0.000892, -0.0, -0.000954, -0.002383, -0.0, 0.000954, -0.002383, -0.0, -0.000954, -0.002383, -0.0, 0.000954, -0.002383, -0.0]]}, "free_energy": -50.10315103, "key_value_pairs": {"E": 0.2601628714285713, "Au_rate": 0.7142857142857143, "Si_rate": 0.2857142857142857}, "mtime": 25.14357953678862, "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", [3.37661, 2.80281, 10.0, 2.3735, 6.53436, 10.0, 9.12673, 6.53436, 10.0, 8.12362, 2.80281, 10.0, -0.0, 6.53329, 10.0, 5.75011, 2.80174, 10.0, 7.16277, 5.14888, 10.0, 10.08758, 1.41733, 10.0, 1.41265, 1.41733, 10.0, 4.33746, 5.14888, 10.0, 1.41324, 4.18716, 10.0, 4.33687, 0.45561, 10.0, 7.16336, 0.45561, 10.0, 10.08699, 4.18716, 10.0]]}, "stress": {"__ndarray__": [[6], "float64", [-5.530601236445154e-05, 5.225391440189464e-05, 0.0004923052738131678, -0.0, -0.0, -0.0]]}, "unique_id": "c14c2d1dd3f4829239bb201b339f0399", "user": "yangxb"}, "ids": [1], "nextid": 2}