{"1": { "calculator": "vasp", "calculator_parameters": {}, "cell": {"__ndarray__": [[3, 3], "float64", [9.321896795, 0.0, 0.0, -0.0, 7.652763541, 0.0, 0.0, 0.0, 20.0]]}, "ctime": 21.325506558435546, "energy": -44.36571247, "forces": {"__ndarray__": [[12, 3], "float64", [-0.003795, 0.00027, 0.0, 0.003795, -0.00027, -0.0, -0.003795, -0.00027, 0.0, 0.003795, 0.00027, -0.0, 0.004265, -0.00645, -0.0, -0.004265, 0.00645, -0.0, 0.004265, 0.00645, -0.0, -0.004265, -0.00645, -0.0, 0.005916, -0.001992, -0.0, -0.005916, 0.001992, -0.0, 0.005916, 0.001992, 0.0, -0.005916, -0.001992, 0.0]]}, "free_energy": -44.41293198, "key_value_pairs": {"E": 0.2429859608333335, "Au_rate": 0.6666666666666666, "Si_rate": 0.3333333333333333}, "mtime": 25.14355730458864, "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", [7.71445, 4.80835, 10.0, 1.60745, 2.84441, 10.0, 3.0535, 6.6708, 10.0, 6.2684, 0.98197, 10.0, 3.83608, 1.39555, 10.0, 5.48582, 6.25721, 10.0, 8.49702, 2.43083, 10.0, 0.82487, 5.22193, 10.0, 3.43649, 4.32911, 10.0, 5.88541, 3.32366, 10.0, 8.09744, 7.15004, 10.0, 1.22446, 0.50272, 10.0]]}, "stress": {"__ndarray__": [[6], "float64", [3.5639017108793404e-06, 4.8022171214545785e-05, 0.0005714288850019899, -0.0, -0.0, -0.0]]}, "unique_id": "819960415195f6c80065b29993a07375", "user": "yangxb"}, "ids": [1], "nextid": 2}