{"1": { "calculator": "vasp", "calculator_parameters": {}, "cell": {"__ndarray__": [[3, 3], "float64", [13.531496408, 0.0, 0.0, -0.0, 5.353271104, 0.0, 0.0, 0.0, 20.0]]}, "ctime": 21.3255069324106, "energy": -43.76224638, "forces": {"__ndarray__": [[12, 3], "float64", [-0.033507, -0.066971, -0.0, 0.033507, 0.066971, -0.0, -0.033507, 0.066971, -0.0, 0.033507, -0.066971, -0.0, 0.113521, 0.026816, -0.0, -0.113521, -0.026816, 0.0, 0.113521, -0.026816, 0.0, -0.113521, 0.026816, -0.0, -0.040625, -0.016027, -0.0, 0.040625, 0.016027, 0.0, -0.040625, 0.016027, 0.0, 0.040625, -0.016027, -0.0]]}, "free_energy": -43.8164051, "key_value_pairs": {"E": 0.29327480166666664, "Au_rate": 0.6666666666666666, "Si_rate": 0.3333333333333333}, "mtime": 25.585628774731283, "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", [5.49483, 0.8041, 10.0, 8.03665, 4.54917, 10.0, 12.26059, 1.87253, 10.0, 1.27092, 3.48074, 10.0, 3.48905, 2.09404, 10.0, 10.04245, 3.25923, 10.0, 10.2548, 0.5826, 10.0, 3.2767, 4.77067, 10.0, 5.82687, 3.6971, 10.0, 7.70463, 1.65617, 10.0, 12.59262, 4.3328, 10.0, 0.93888, 1.02047, 10.0]]}, "stress": {"__ndarray__": [[6], "float64", [0.0009558371905560139, 0.0006393677118372293, 0.0006466328284597572, -0.0, -0.0, 0.0]]}, "unique_id": "4539c528d1d6542cac659377a5062680", "user": "yangxb"}, "ids": [1], "nextid": 2}