{"1": { "calculator": "vasp", "calculator_parameters": {}, "cell": {"__ndarray__": [[3, 3], "float64", [7.467200853, -0.0, 0.0, 0.0, 11.497297593, 0.0, 0.0, 0.0, 20.0]]}, "ctime": 21.325507411236302, "energy": -50.02788966, "forces": {"__ndarray__": [[14, 3], "float64", [0.000439, 0.001669, 0.0, -0.000439, -0.001669, -0.0, 0.000439, -0.001669, 0.0, -0.000439, 0.001669, -0.0, -0.000504, 0.000805, -0.0, 0.000504, -0.000805, 0.0, -0.000504, -0.000805, -0.0, 0.000504, 0.000805, -0.0, -0.007561, 0.004048, 0.0, 0.007561, -0.004048, 0.0, -0.007561, -0.004048, -0.0, 0.007561, 0.004048, -0.0, -0.0, -0.0, -0.0, -0.0, -0.0, -0.0]]}, "free_energy": -50.09549976, "key_value_pairs": {"E": 0.26071716714285714, "Au_rate": 0.7142857142857143, "Si_rate": 0.2857142857142857}, "mtime": 25.082516668023363, "numbers": {"__ndarray__": [[14], "int32", [14, 14, 14, 14, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79]]}, "pbc": {"__ndarray__": [[3], "bool", [true, true, true]]}, "positions": {"__ndarray__": [[14, 3], "float64", [0.00401, 2.37401, 10.0, -0.00401, 9.12329, 10.0, 3.73761, 3.37464, 10.0, 3.72959, 8.12266, 10.0, 6.08603, 4.33842, 10.0, 1.38117, 7.15888, 10.0, 2.35243, 1.41023, 10.0, 5.11477, 10.08706, 10.0, 1.39062, 4.3319, 10.0, 6.07658, 7.1654, 10.0, 5.12423, 1.41675, 10.0, 2.34298, 10.08055, 10.0, 3.7336, 5.74865, 10.0, -0.0, -0.0, 10.0]]}, "stress": {"__ndarray__": [[6], "float64", [2.414839880804233e-05, -4.966368811465309e-05, 0.0005053313033588862, -0.0, -0.0, -0.0]]}, "unique_id": "660efd7c536d9ef58ffd4c1891691aa8", "user": "yangxb"}, "ids": [1], "nextid": 2}