{"1": { "calculator": "vasp", "calculator_parameters": {}, "cell": {"__ndarray__": [[3, 3], "float64", [5.363135116, 0.0, 0.0, 0.0, 13.463648343, 0.0, 0.0, 0.0, 20.0]]}, "ctime": 21.32550727928897, "energy": -43.76883367, "forces": {"__ndarray__": [[12, 3], "float64", [-0.03727, 0.051685, 0.0, 0.03727, -0.051685, -0.0, -0.03727, -0.051685, 0.0, 0.03727, 0.051685, -0.0, 0.031596, 0.004929, 0.0, -0.031596, -0.004929, -0.0, 0.031596, -0.004929, 0.0, -0.031596, 0.004929, -0.0, -0.033695, -0.004982, 0.0, 0.033695, 0.004982, 0.0, -0.033695, 0.004982, -0.0, 0.033695, -0.004982, -0.0]]}, "free_energy": -43.82071555, "key_value_pairs": {"E": 0.2927258608333334, "Au_rate": 0.6666666666666666, "Si_rate": 0.3333333333333333}, "mtime": 25.14352786316952, "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", [0.76678, 7.97252, 10.0, 4.59635, 5.49113, 10.0, 3.44835, 12.22295, 10.0, 1.91478, 1.2407, 10.0, 1.00732, 12.51676, 10.0, 4.35581, 0.94688, 10.0, 3.68889, 7.67871, 10.0, 1.67424, 5.78494, 10.0, 2.08131, 9.95526, 10.0, 3.28182, 3.50838, 10.0, 4.76288, 10.24021, 10.0, 0.60025, 3.22343, 10.0]]}, "stress": {"__ndarray__": [[6], "float64", [8.7574614545268e-05, 0.0002435499276010906, 0.0005244989778844737, -0.0, -0.0, 0.0]]}, "unique_id": "f2967e30921df0110418a8f2cd9f0987", "user": "yangxb"}, "ids": [1], "nextid": 2}