{"1": { "calculator": "vasp", "calculator_parameters": {}, "cell": {"__ndarray__": [[3, 3], "float64", [9.386357756, -0.0, 0.0, 0.0, 7.573213065, 0.0, 0.0, 0.0, 20.0]]}, "ctime": 21.32550658976928, "energy": -44.33159407, "forces": {"__ndarray__": [[12, 3], "float64", [0.001978, -0.002329, -0.0, -0.001978, 0.002329, 0.0, -0.001978, -0.002329, -0.0, 0.001978, 0.002329, 0.0, -0.000494, -0.000891, -0.0, 0.000494, 0.000891, 0.0, 0.000494, -0.000891, -0.0, -0.000494, 0.000891, 0.0, 0.001006, -0.009191, -0.0, -0.001006, 0.009191, -0.0, -0.001006, -0.009191, 0.0, 0.001006, 0.009191, 0.0]]}, "free_energy": -44.38299521, "key_value_pairs": {"E": 0.24582916083333325, "Au_rate": 0.6666666666666666, "Si_rate": 0.3333333333333333}, "mtime": 24.882141670896118, "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", [3.06029, 1.03599, 10.0, 6.32606, 6.53722, 10.0, 1.63288, 4.8226, 10.0, 7.75347, 2.75062, 10.0, 8.14568, 0.43681, 10.0, 1.24068, 7.1364, 10.0, 5.93386, 4.22342, 10.0, 3.4525, 3.3498, 10.0, 3.88813, 6.2507, 10.0, 5.49823, 1.32252, 10.0, 0.80505, 2.46409, 10.0, 8.58131, 5.10912, 10.0]]}, "stress": {"__ndarray__": [[6], "float64", [-4.6792593916746785e-05, -1.7420051970340174e-05, 0.0005551572707108123, -0.0, -0.0, -0.0]]}, "unique_id": "53b9b8f3a65844d09a17d73c9b1239e4", "user": "yangxb"}, "ids": [1], "nextid": 2}