{"1": { "calculator": "vasp", "calculator_parameters": {}, "cell": {"__ndarray__": [[3, 3], "float64", [7.578944056, 0.0, 0.0, -0.0, 9.382116484, 0.0, 0.0, 0.0, 20.0]]}, "ctime": 21.325506561306817, "energy": -44.33138575, "forces": {"__ndarray__": [[12, 3], "float64", [-0.001882, 0.002929, -0.0, 0.001882, -0.002929, -0.0, 0.001882, 0.002929, -0.0, -0.001882, -0.002929, -0.0, -0.016177, 0.001757, 0.0, 0.016177, -0.001757, -0.0, 0.016177, 0.001757, -0.0, -0.016177, -0.001757, 0.0, 0.009843, 0.009874, -0.0, -0.009843, -0.009874, 0.0, -0.009843, 0.009874, 0.0, 0.009843, -0.009874, -0.0]]}, "free_energy": -44.3826151, "key_value_pairs": {"E": 0.24584652083333314, "Au_rate": 0.6666666666666666, "Si_rate": 0.3333333333333333}, "mtime": 25.083306992011337, "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", [6.54508, 7.74932, 10.0, 1.03387, 1.6328, 10.0, 4.82334, 3.05826, 10.0, 2.7556, 6.32386, 10.0, 6.25358, 0.80527, 10.0, 1.32537, 8.57685, 10.0, 5.11484, 5.49633, 10.0, 2.4641, 3.88579, 10.0, 0.4401, 5.93028, 10.0, 7.13884, 3.45184, 10.0, 3.34937, 1.23922, 10.0, 4.22957, 8.14289, 10.0]]}, "stress": {"__ndarray__": [[6], "float64", [-6.368211761138689e-05, -8.065902243378935e-05, 0.0005607371798693519, -0.0, -0.0, 0.0]]}, "unique_id": "508a82ef28c33fb1a33a553ace439ff0", "user": "yangxb"}, "ids": [1], "nextid": 2}