{"1": { "calculator": "vasp", "calculator_parameters": {}, "cell": {"__ndarray__": [[3, 3], "float64", [7.466040747, 0.0, 0.0, 0.0, 11.495816737, 0.0, 0.0, 0.0, 20.0]]}, "ctime": 21.32550793384645, "energy": -50.03444399, "forces": {"__ndarray__": [[14, 3], "float64", [-0.0, -0.00248, 0.0, -0.0, -0.00248, 0.0, 0.0, 0.003656, 0.0, -0.0, 0.003656, -0.0, 0.001778, 0.00352, -0.0, -0.001778, 0.00352, 0.0, -0.001778, 0.00352, -0.0, 0.001778, 0.00352, 0.0, -0.000216, -0.003224, -0.0, 0.000216, -0.003224, 0.0, 0.000216, -0.003224, -0.0, -0.000216, -0.003224, 0.0, 0.0, -0.001767, 0.0, 0.0, -0.001767, -0.0]]}, "free_energy": -50.10202401, "key_value_pairs": {"E": 0.26024900071428575, "Au_rate": 0.7142857142857143, "Si_rate": 0.2857142857142857}, "mtime": 24.98233777261673, "numbers": {"__ndarray__": [[14], "int32", [14, 14, 14, 14, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79]]}, "pbc": {"__ndarray__": [[3], "bool", [true, true, true]]}, "positions": {"__ndarray__": [[14, 3], "float64", [-0.0, 8.74737, 10.0, 3.73302, 2.99946, 10.0, 3.73302, 9.74747, 10.0, -0.0, 3.99956, 10.0, 2.34715, 4.96083, 10.0, 5.11889, 4.96083, 10.0, 1.38587, 10.70874, 10.0, 6.08017, 10.70874, 10.0, 6.08067, 2.03852, 10.0, 1.38537, 2.03852, 10.0, 5.11839, 7.78643, 10.0, 2.34765, 7.78643, 10.0, -0.0, 6.37413, 10.0, 3.73302, 0.62622, 10.0]]}, "stress": {"__ndarray__": [[6], "float64", [4.100671495705301e-06, -3.1407273921444554e-05, 0.0005901596538887657, -0.0, -0.0, -0.0]]}, "unique_id": "19ecfd2fbd7fd07062a47bb4cb4ad4c7", "user": "yangxb"}, "ids": [1], "nextid": 2}