{"1": { "calculator": "vasp", "calculator_parameters": {}, "cell": {"__ndarray__": [[3, 3], "float64", [13.433451825, 0.0, 0.0, -0.0, 5.372295829, 0.0, 0.0, 0.0, 20.0]]}, "ctime": 21.32550639894362, "energy": -43.78187827, "forces": {"__ndarray__": [[12, 3], "float64", [0.001057, -0.003018, 0.0, -0.001057, 0.003018, 0.0, -0.001057, -0.003018, 0.0, 0.001057, 0.003018, 0.0, -0.007694, 0.006277, -0.0, 0.007694, -0.006277, -0.0, 0.007694, 0.006277, -0.0, -0.007694, -0.006277, -0.0, 0.002928, -0.001404, 0.0, -0.002928, 0.001404, 0.0, -0.002928, -0.001404, -0.0, 0.002928, 0.001404, 0.0]]}, "free_energy": -43.83385736, "key_value_pairs": {"E": 0.2916388108333334, "Au_rate": 0.6666666666666666, "Si_rate": 0.3333333333333333}, "mtime": 25.586959538060427, "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", [1.24097, 4.62042, 10.0, 12.19249, 0.75188, 10.0, 5.47576, 1.93427, 10.0, 7.95769, 3.43802, 10.0, 12.49344, 3.69367, 10.0, 0.94002, 1.67863, 10.0, 7.65674, 1.00752, 10.0, 5.77671, 4.36477, 10.0, 10.22173, 2.07234, 10.0, 3.21172, 3.29996, 10.0, 9.92845, 4.75849, 10.0, 3.505, 0.61381, 10.0]]}, "stress": {"__ndarray__": [[6], "float64", [-2.274405925471859e-05, -2.7487606190389873e-05, 0.0005375562149758216, -0.0, -0.0, 0.0]]}, "unique_id": "d42664e5af4852fcf72adab09db8534a", "user": "yangxb"}, "ids": [1], "nextid": 2}