{"1": { "calculator": "vasp", "calculator_parameters": {}, "cell": {"__ndarray__": [[3, 3], "float64", [9.313160659, 0.0, 0.0, 0.0, 7.660255163, 0.0, 0.0, 0.0, 20.0]]}, "ctime": 21.32550624418996, "energy": -44.34326662, "forces": {"__ndarray__": [[12, 3], "float64", [0.003475, 0.006383, 0.0, -0.003475, -0.006383, -0.0, -0.003475, 0.006383, 0.0, 0.003475, -0.006383, -0.0, 0.005939, -0.005331, -0.0, -0.005939, 0.005331, 0.0, -0.005939, -0.005331, -0.0, 0.005939, 0.005331, 0.0, -0.001219, 0.001106, 0.0, 0.001219, -0.001106, -0.0, 0.001219, 0.001106, 0.0, -0.001219, -0.001106, -0.0]]}, "free_energy": -44.38980434, "key_value_pairs": {"E": 0.24485644833333323, "Au_rate": 0.6666666666666666, "Si_rate": 0.3333333333333333}, "mtime": 25.08590327503523, "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", [1.60571, 4.80728, 10.0, 7.70745, 2.85297, 10.0, 3.05087, 0.97715, 10.0, 6.26229, 6.6831, 10.0, 8.09103, 0.50964, 10.0, 1.22213, 7.15062, 10.0, 5.87871, 4.33976, 10.0, 3.43445, 3.32049, 10.0, 5.4824, 1.40135, 10.0, 3.83076, 6.25891, 10.0, 8.48734, 5.23148, 10.0, 0.82582, 2.42878, 10.0]]}, "stress": {"__ndarray__": [[6], "float64", [4.269192242104149e-06, -2.64702402028709e-05, 0.0005952776913719899, -0.0, -0.0, -0.0]]}, "unique_id": "e5f9828e682bca086a119c9c2dc7e766", "user": "yangxb"}, "ids": [1], "nextid": 2}