{"1": { "calculator": "vasp", "calculator_parameters": {}, "cell": {"__ndarray__": [[3, 3], "float64", [8.890607894, 0.0, 0.0, 0.0, 8.087358525, 0.0, 0.0, 0.0, 20.0]]}, "ctime": 21.325506203256904, "energy": -43.75262844, "forces": {"__ndarray__": [[12, 3], "float64", [0.0, 0.001179, 0.0, -0.0, -0.001179, -0.0, 0.0, 0.000291, 0.0, -0.0, -0.000291, -0.0, -0.0, 0.0, -0.0, 0.0, 0.0, -0.0, 0.0, 0.007313, 0.0, -0.0, -0.007313, -0.0, -0.001571, -0.002415, -0.0, 0.001571, 0.002415, 0.0, -0.001571, 0.002415, 0.0, 0.001571, -0.002415, -0.0]]}, "free_energy": -43.79996612, "key_value_pairs": {"E": 0.2940762966666665, "Au_rate": 0.6666666666666666, "Si_rate": 0.3333333333333333}, "mtime": 25.05538903824004, "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", [6.66796, 5.13271, 10.0, 2.22265, 2.95465, 10.0, 6.66796, 0.15353, 10.0, 2.22265, 7.93383, 10.0, 4.4453, 4.04368, 10.0, 0.0, 4.04368, 10.0, 6.66796, 2.49707, 10.0, 2.22265, 5.59028, 10.0, 4.0864, 1.32224, 10.0, 4.8042, 6.76512, 10.0, 8.53171, 6.76512, 10.0, 0.3589, 1.32224, 10.0]]}, "stress": {"__ndarray__": [[6], "float64", [9.380988216202537e-06, -3.436574924711322e-05, 0.0005443344938865308, -0.0, -0.0, -0.0]]}, "unique_id": "9fa157234d3abf3a82d9e91abc654403", "user": "yangxb"}, "ids": [1], "nextid": 2}