{"1": { "calculator": "vasp", "calculator_parameters": {}, "cell": {"__ndarray__": [[3, 3], "float64", [7.64699981, 0.0, 0.0, 0.0, 9.326713898, 0.0, 0.0, 0.0, 20.0]]}, "ctime": 21.325505307788802, "energy": -44.35045593, "forces": {"__ndarray__": [[12, 3], "float64", [-0.002695, 0.007072, -0.0, 0.002695, 0.007072, -0.0, 0.006283, -0.001798, 0.0, -0.006283, -0.001798, -0.0, 0.001306, 0.003577, -0.0, -0.001306, 0.003577, -0.0, -0.002916, 0.001404, 0.0, 0.002916, 0.001404, 0.0, -0.0024, -0.005311, -0.0, 0.0024, -0.005311, 0.0, -0.001502, -0.004943, -0.0, 0.001502, -0.004943, 0.0]]}, "free_energy": -44.39813383, "key_value_pairs": {"E": 0.24425733916666648, "Au_rate": 0.6666666666666666, "Si_rate": 0.3333333333333333}, "mtime": 24.982348918615752, "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", [2.89938, 4.76255, 10.0, 4.74762, 0.09919, 10.0, 6.72266, 6.20392, 10.0, 0.92434, 1.54056, 10.0, 6.23259, 1.92643, 10.0, 1.41441, 6.58978, 10.0, 2.40997, 9.04087, 10.0, 5.23703, 4.37751, 10.0, 7.12321, 8.63832, 10.0, 0.52379, 3.97496, 10.0, 4.34763, 6.99354, 10.0, 3.29937, 2.33018, 10.0]]}, "stress": {"__ndarray__": [[6], "float64", [-3.1001575828262145e-05, -3.1394790903192784e-06, 0.0005825325297369363, -0.0, -0.0, -0.0]]}, "unique_id": "25395c9f4ac36dae134d16734609f5aa", "user": "yangxb"}, "ids": [1], "nextid": 2}