{"1": { "calculator": "vasp", "calculator_parameters": {}, "cell": {"__ndarray__": [[3, 3], "float64", [5.374156888, 0.0, 0.0, -0.0, 13.440731582, 0.0, 0.0, 0.0, 20.0]]}, "ctime": 21.32550648645998, "energy": -43.78868447, "forces": {"__ndarray__": [[12, 3], "float64", [-0.007628, -0.016319, 0.0, 0.007628, 0.016319, -0.0, 0.007628, -0.016319, -0.0, -0.007628, 0.016319, 0.0, 0.003443, 0.000777, 0.0, -0.003443, -0.000777, -0.0, -0.003443, 0.000777, 0.0, 0.003443, -0.000777, 0.0, -0.006095, -0.004732, -0.0, 0.006095, 0.004732, 0.0, 0.006095, -0.004732, 0.0, -0.006095, 0.004732, -0.0]]}, "free_energy": -43.84116378, "key_value_pairs": {"E": 0.29107162750000004, "Au_rate": 0.6666666666666666, "Si_rate": 0.3333333333333333}, "mtime": 25.08561370489906, "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", [0.75773, 1.24719, 9.99998, 4.61643, 12.19354, 9.99998, 1.92935, 7.96755, 10.00002, 3.4448, 5.47318, 10.00002, 4.36159, 7.65847, 9.99998, 1.01257, 5.78226, 9.99998, 3.69965, 0.93811, 10.00002, 1.67451, 12.50262, 10.00002, 3.2936, 10.22501, 9.99998, 2.08056, 3.21572, 9.99998, 4.76764, 3.50465, 10.00002, 0.60652, 9.93608, 10.00002]]}, "stress": {"__ndarray__": [[6], "float64", [3.813562075914671e-05, 8.995262952222952e-05, 0.000561804477929878, -0.0, -0.0, 0.0]]}, "unique_id": "b5cb02273641bb6ef1c6c0914c7433c9", "user": "yangxb"}, "ids": [1], "nextid": 2}