{"1": { "calculator": "vasp", "calculator_parameters": {}, "cell": {"__ndarray__": [[3, 3], "float64", [7.465186801, 0.0, 0.0, 0.0, 11.501083173, 0.0, 0.0, 0.0, 20.0]]}, "ctime": 21.325507547310107, "energy": -50.03983308, "forces": {"__ndarray__": [[14, 3], "float64", [0.00149, 0.000337, -0.0, -0.00149, -0.000337, 0.0, 0.00149, -0.000337, -0.0, -0.00149, 0.000337, 0.0, -0.000405, 0.003916, -0.0, 0.000405, -0.003916, 0.0, -0.000405, -0.003916, -0.0, 0.000405, 0.003916, 0.0, -0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.00265, -0.003981, 0.0, -0.00265, 0.003981, 0.0, 0.00265, 0.003981, -0.0, -0.00265, -0.003981, -0.0]]}, "free_energy": -50.107342, "key_value_pairs": {"E": 0.2598640657142856, "Au_rate": 0.7142857142857143, "Si_rate": 0.2857142857142857}, "mtime": 25.143724528623864, "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", [3.73175, 9.12791, 10.0, 3.73344, 2.37317, 10.0, -0.00085, 8.12372, 10.0, 0.00085, 3.37737, 10.0, 2.34683, 7.16353, 10.0, 5.11836, 4.33756, 10.0, 6.07942, 10.0881, 10.0, 1.38576, 1.41298, 10.0, 0.0, 5.75054, 10.0, 3.73259, 0.0, 10.0, 1.38399, 10.08819, 10.0, 6.08119, 1.41289, 10.0, 5.11659, 7.16343, 10.0, 2.3486, 4.33765, 10.0]]}, "stress": {"__ndarray__": [[6], "float64", [5.7328261321237724e-05, -4.737305426545394e-06, 0.0005163662914934479, -0.0, -0.0, -0.0]]}, "unique_id": "765ed0177374f8e0e5b2d824a2800d09", "user": "yangxb"}, "ids": [1], "nextid": 2}