{"1": { "calculator": "vasp", "calculator_parameters": {}, "cell": {"__ndarray__": [[3, 3], "float64", [9.311248463, 0.0, 0.0, -0.0, 7.664658962, 0.0, 0.0, 0.0, 20.0]]}, "ctime": 21.32550704404817, "energy": -44.34462551, "forces": {"__ndarray__": [[12, 3], "float64", [-0.002681, 0.004203, 0.0, 0.002681, -0.004203, 0.0, -0.002681, -0.004203, 0.0, 0.002681, 0.004203, -0.0, 0.011989, -0.004705, -0.0, -0.011989, 0.004705, 0.0, 0.011989, 0.004705, 0.0, -0.011989, -0.004705, -0.0, 0.007165, 0.003429, 0.0, -0.007165, -0.003429, -0.0, 0.007165, -0.003429, -0.0, -0.007165, 0.003429, 0.0]]}, "free_energy": -44.39091831, "key_value_pairs": {"E": 0.2447432075, "Au_rate": 0.6666666666666666, "Si_rate": 0.3333333333333333}, "mtime": 25.14336752120104, "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", [6.25968, 4.80797, 10.0, 3.05156, 2.85669, 10.0, 1.60406, 6.68902, 10.0, 7.70719, 0.97564, 10.0, 3.43371, 0.51153, 10.0, 5.87754, 7.15313, 10.0, 8.08933, 3.3208, 10.0, 1.22192, 4.34386, 10.0, 3.82801, 5.23766, 10.0, 5.48324, 2.427, 10.0, 8.48363, 6.25933, 10.0, 0.82762, 1.40533, 10.0]]}, "stress": {"__ndarray__": [[6], "float64", [-6.646583068153081e-05, 5.0456359773640254e-05, 0.0006382754477401995, -0.0, -0.0, -0.0]]}, "unique_id": "408fd15cd976e6ba689685185236cb65", "user": "yangxb"}, "ids": [1], "nextid": 2}