{"1": { "calculator": "vasp", "calculator_parameters": {}, "cell": {"__ndarray__": [[3, 3], "float64", [9.321728356, -0.0, 0.0, 0.0, 7.646099924, 0.0, 0.0, 0.0, 20.0]]}, "ctime": 21.325507199119475, "energy": -44.34409645, "forces": {"__ndarray__": [[12, 3], "float64", [-0.020213, -0.000633, -0.0, 0.020213, 0.000633, -0.0, 0.020213, -0.000633, -0.0, -0.020213, 0.000633, 0.0, -0.01219, -0.025631, 0.0, 0.01219, 0.025631, 0.0, 0.01219, -0.025631, -0.0, -0.01219, 0.025631, 0.0, 0.057714, 0.010617, -0.0, -0.057714, -0.010617, 0.0, -0.057714, 0.010617, -0.0, 0.057714, -0.010617, -0.0]]}, "free_energy": -44.39177825, "key_value_pairs": {"E": 0.24478729583333317, "Au_rate": 0.6666666666666666, "Si_rate": 0.3333333333333333}, "mtime": 25.083218954997143, "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", [7.71427, 6.65619, 9.99998, 1.60746, 0.98991, 9.99998, 6.26832, 2.83314, 10.00002, 3.05341, 4.81296, 10.00002, 8.499, 1.38959, 9.99998, 0.82273, 6.25651, 9.99998, 5.4836, 5.21264, 10.00002, 3.83813, 2.43346, 10.00002, 5.88433, 0.49431, 9.99998, 3.4374, 7.15179, 9.99998, 8.09826, 4.31736, 10.00002, 1.22346, 3.32874, 10.00002]]}, "stress": {"__ndarray__": [[6], "float64", [-0.0001701123312259482, -1.6078127508275274e-05, 0.0006078855398062741, -0.0, -0.0, -0.0]]}, "unique_id": "d72b889142899f64d8d6e58551a9527b", "user": "yangxb"}, "ids": [1], "nextid": 2}