{"1": { "calculator": "vasp", "calculator_parameters": {}, "cell": {"__ndarray__": [[3, 3], "float64", [14.965050668, -0.0, 0.0, -0.0, 8.974217331, 0.0, 0.0, 0.0, 20.0]]}, "ctime": 21.325508047921687, "energy": -81.79093703, "forces": {"__ndarray__": [[22, 3], "float64", [-0.0, 0.002729, 0.0, 0.0, -0.002729, -0.0, -0.0, 0.002729, -0.0, 0.0, -0.002729, -0.0, -0.0003, 0.0, 0.0, 0.0003, -0.0, -0.0, 0.0003, -0.0, 0.0, -0.0003, 0.0, 0.0, -0.0, 0.0, -0.0, 0.0, -0.0, -0.0, -0.001512, 0.008195, 0.0, 0.001512, -0.008195, -0.0, 0.001512, 0.008195, 0.0, -0.001512, -0.008195, 0.0, 0.001512, -0.008195, -0.0, -0.001512, 0.008195, -0.0, -0.001512, -0.008195, -0.0, 0.001512, 0.008195, -0.0, 0.004971, -0.0, 0.0, -0.004971, 0.0, -0.0, -0.004971, 0.0, 0.0, 0.004971, -0.0, 0.0]]}, "free_energy": -81.86775882, "key_value_pairs": {"E": 0.2898074986363639, "Au_rate": 0.6363636363636364, "Si_rate": 0.36363636363636365}, "mtime": 24.982334251289288, "numbers": {"__ndarray__": [[22], "int32", [14, 14, 14, 14, 14, 14, 14, 14, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79]]}, "pbc": {"__ndarray__": [[3], "bool", [true, true, true]]}, "positions": {"__ndarray__": [[22, 3], "float64", [11.22379, 0.20313, 10.0, 11.22379, 4.28398, 10.0, 3.74126, 4.69024, 10.0, 3.74126, 8.77108, 10.0, 7.50495, 2.24355, 10.0, 14.94263, 2.24355, 10.0, 7.4601, 6.73066, 10.0, 0.02242, 6.73066, 10.0, 11.22379, 6.73066, 10.0, 3.74126, 2.24355, 10.0, 6.13602, 0.32999, 10.0, 1.3465, 4.15711, 10.0, 8.82903, 4.8171, 10.0, 13.61855, 8.64422, 10.0, 8.82903, 8.64422, 10.0, 13.61855, 4.8171, 10.0, 6.13602, 4.15711, 10.0, 1.3465, 0.32999, 10.0, 5.11537, 6.73066, 10.0, 2.36715, 6.73066, 10.0, 9.84968, 2.24355, 10.0, 12.5979, 2.24355, 10.0]]}, "stress": {"__ndarray__": [[6], "float64", [4.121268475820716e-05, 1.928626319897927e-05, 0.000530896524738504, -0.0, -0.0, -0.0]]}, "unique_id": "3645da5e79fcb443f9c20e56b24f6877", "user": "yangxb"}, "ids": [1], "nextid": 2}