{"1": { "calculator": "vasp", "calculator_parameters": {}, "cell": {"__ndarray__": [[3, 3], "float64", [7.636297226, 0.0, 0.0, 0.0, 9.336664974, 0.0, 0.0, 0.0, 20.0]]}, "ctime": 21.325505439301942, "energy": -44.33869152, "forces": {"__ndarray__": [[12, 3], "float64", [0.002543, 0.009368, -0.0, -0.002543, 0.009368, 0.0, 0.002289, -0.007172, 0.0, -0.002289, -0.007172, 0.0, 0.008934, 0.003286, -0.0, -0.008934, 0.003286, 0.0, -0.001649, -0.004202, 0.0, 0.001649, -0.004202, 0.0, 0.006419, -0.006962, -0.0, -0.006419, -0.006962, 0.0, 0.006357, 0.005682, 0.0, -0.006357, 0.005682, -0.0]]}, "free_energy": -44.38718856, "key_value_pairs": {"E": 0.2452377066666669, "Au_rate": 0.6666666666666666, "Si_rate": 0.3333333333333333}, "mtime": 24.982305042474785, "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", [2.908, 7.28342, 10.0, 4.7283, 2.61509, 10.0, 0.90995, 4.05216, 10.0, 6.72635, 8.72049, 10.0, 4.35048, 0.18105, 10.0, 3.28581, 4.84938, 10.0, 2.3951, 2.22861, 10.0, 5.2412, 6.89694, 10.0, 1.42323, 9.1079, 10.0, 6.21307, 4.43957, 10.0, 0.53361, 6.48568, 10.0, 7.10269, 1.81735, 10.0]]}, "stress": {"__ndarray__": [[6], "float64", [3.857252639795854e-06, 3.617578689361936e-05, 0.0005834812391240705, -0.0, -0.0, -0.0]]}, "unique_id": "d5f0b89d1fc014c44a9a2ca0aefc5043", "user": "yangxb"}, "ids": [1], "nextid": 2}