{"1": { "calculator": "vasp", "calculator_parameters": {}, "cell": {"__ndarray__": [[3, 3], "float64", [7.649652771, 0.0, 0.0, 0.0, 9.323747797, 0.0, 0.0, 0.0, 20.0]]}, "ctime": 21.32550540415019, "energy": -44.34993387, "forces": {"__ndarray__": [[12, 3], "float64", [0.000976, 0.000913, -0.0, -0.000976, 0.000913, 0.0, 0.004206, 0.006197, 0.0, -0.004206, 0.006197, -0.0, 0.003171, -0.000231, -0.0, -0.003171, -0.000231, 0.0, -0.006013, 0.002859, 0.0, 0.006013, 0.002859, -0.0, -0.014302, -0.002302, -0.0, 0.014302, -0.002302, 0.0, 0.016286, -0.007436, 0.0, -0.016286, -0.007436, 0.0]]}, "free_energy": -44.39732751, "key_value_pairs": {"E": 0.24430084416666661, "Au_rate": 0.6666666666666666, "Si_rate": 0.3333333333333333}, "mtime": 24.98238083616679, "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", [0.92855, 9.18326, 10.0, 6.72111, 4.52138, 10.0, 2.89666, 5.96176, 10.0, 4.753, 1.29988, 10.0, 0.52246, 6.74977, 10.0, 7.12719, 2.0879, 10.0, 2.41371, 1.68628, 10.0, 5.23595, 6.34815, 10.0, 3.30545, 8.39636, 10.0, 4.3442, 3.73449, 10.0, 1.40961, 4.13511, 10.0, 6.24004, 8.79698, 10.0]]}, "stress": {"__ndarray__": [[6], "float64", [-8.057788281515286e-05, 7.745712825221123e-06, 0.0005948158196966744, -0.0, -0.0, -0.0]]}, "unique_id": "8a3f8868d43ae55821b789ef4588f62b", "user": "yangxb"}, "ids": [1], "nextid": 2}