{"1": { "calculator": "vasp", "calculator_parameters": {}, "cell": {"__ndarray__": [[3, 3], "float64", [8.086794351, 0.0, 0.0, 0.0, 8.893109952, 0.0, 0.0, 0.0, 20.0]]}, "ctime": 21.32550539055188, "energy": -43.74530512, "forces": {"__ndarray__": [[12, 3], "float64", [0.005699, -0.002538, 0.0, -0.005699, -0.002538, -0.0, 0.002801, -0.001655, -0.0, -0.002801, -0.001655, 0.0, -0.001415, 0.002983, -0.0, 0.001415, 0.002983, -0.0, -0.003222, 0.001655, 0.0, 0.003222, 0.001655, 0.0, -0.004704, 7.1e-05, -0.0, 0.004704, 7.1e-05, -0.0, 0.007715, -0.000515, -0.0, -0.007715, -0.000515, 0.0]]}, "free_energy": -43.79259045, "key_value_pairs": {"E": 0.29468657333333353, "Au_rate": 0.6666666666666666, "Si_rate": 0.3333333333333333}, "mtime": 24.982290958729607, "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", [3.88916, 0.01824, 10.0, 4.19764, 4.46479, 10.0, 1.08882, 4.46241, 10.0, 6.99797, 0.01585, 10.0, 0.00079, 2.24363, 10.0, -0.00079, 6.69019, 10.0, 5.36292, 7.04509, 10.0, 2.72387, 2.59853, 10.0, 1.54494, 0.01979, 10.0, 6.54185, 4.46634, 10.0, 2.718, 6.32688, 10.0, 5.36879, 1.88032, 10.0]]}, "stress": {"__ndarray__": [[6], "float64", [2.6776074150039183e-06, 5.149245028853688e-06, 0.0005318265095982607, -0.0, -0.0, -0.0]]}, "unique_id": "526a21622c7f7df91251e8b014445c4f", "user": "yangxb"}, "ids": [1], "nextid": 2}