{"1": { "calculator": "vasp", "calculator_parameters": {}, "cell": {"__ndarray__": [[3, 3], "float64", [9.279380924, 0.0, 0.0, 0.0, 9.279233095, 0.0, 0.0, 0.0, 20.0]]}, "ctime": 21.32550766349738, "energy": -50.36284896, "forces": {"__ndarray__": [[14, 3], "float64", [-0.000113, 0.000167, 0.0, 0.000113, -0.000167, 0.0, 0.000113, 0.000167, 0.0, -0.000113, -0.000167, 0.0, -0.004295, 0.000197, 0.0, 0.004295, -0.000197, -0.0, 0.004295, 0.000197, -0.0, -0.004295, -0.000197, 0.0, -0.006625, 0.006433, -0.0, 0.006625, -0.006433, 0.0, 0.006625, 0.006433, -0.0, -0.006625, -0.006433, 0.0, -0.0, -0.0, 0.0, 0.0, -0.0, 0.0]]}, "free_energy": -50.41306503, "key_value_pairs": {"E": 0.2367915028571428, "Au_rate": 0.7142857142857143, "Si_rate": 0.2857142857142857}, "mtime": 25.143654042089643, "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", [2.90713, 1.73224, 10.0, 6.37225, 7.547, 10.0, 1.73256, 6.37185, 10.0, 7.54682, 2.90738, 10.0, 4.13005, 6.51785, 10.0, 5.14933, 2.76138, 10.0, 0.50964, 1.87823, 10.0, 8.76974, 7.401, 10.0, 7.40374, 0.50911, 10.0, 1.87564, 8.77012, 10.0, 6.51533, 5.14873, 10.0, 2.76405, 4.1305, 10.0, 4.63969, 0.0, 10.0, 0.0, 4.63962, 10.0]]}, "stress": {"__ndarray__": [[6], "float64", [-4.5781469438353696e-05, 1.2008663558199389e-05, 0.0004945459755893599, -0.0, -0.0, -0.0]]}, "unique_id": "304e2d285863dacc7aab517793b3cfd7", "user": "yangxb"}, "ids": [1], "nextid": 2}