{"1": { "calculator": "vasp", "calculator_parameters": {}, "cell": {"__ndarray__": [[3, 3], "float64", [9.28027846, 0.0, 0.0, -0.0, 9.2803657, 0.0, 0.0, 0.0, 20.0]]}, "ctime": 21.325507752869644, "energy": -50.3675496, "forces": {"__ndarray__": [[14, 3], "float64", [0.000537, -0.004207, -0.0, -0.000537, 0.004207, -0.0, -0.000537, -0.004207, -0.0, 0.000537, 0.004207, -0.0, 0.0, 0.0, -0.0, -0.0, 0.0, -0.0, -0.002074, 0.001263, 0.0, 0.002074, -0.001263, -0.0, 0.002074, 0.001263, 0.0, -0.002074, -0.001263, 0.0, -0.004231, 0.004663, -0.0, 0.004231, -0.004663, -0.0, 0.004231, 0.004663, 0.0, -0.004231, -0.004663, -0.0]]}, "free_energy": -50.4178207, "key_value_pairs": {"E": 0.23645574285714308, "Au_rate": 0.7142857142857143, "Si_rate": 0.2857142857142857}, "mtime": 25.14362634268742, "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", [1.73226, 6.37324, 10.0, 7.54802, 2.90713, 10.0, 2.90788, 1.73306, 10.0, 6.3724, 7.54731, 10.0, 4.64014, 0.0, 10.0, -0.0, 4.64018, 10.0, 7.40403, 0.50903, 10.0, 1.87625, 8.77133, 10.0, 6.51639, 5.14922, 10.0, 2.76389, 4.13115, 10.0, 8.77, 7.40129, 10.0, 0.51028, 1.87908, 10.0, 5.15042, 2.7611, 10.0, 4.12986, 6.51926, 10.0]]}, "stress": {"__ndarray__": [[6], "float64", [5.310900115214065e-05, 6.24837478592173e-05, 0.0005098439144568999, -0.0, -0.0, -0.0]]}, "unique_id": "a24040f5447142655eb2fc048164ef90", "user": "yangxb"}, "ids": [1], "nextid": 2}