{"1": { "calculator": "vasp", "calculator_parameters": {}, "cell": {"__ndarray__": [[3, 3], "float64", [9.280165287, -0.0, 0.0, -0.0, 9.27829636, 0.0, 0.0, 0.0, 20.0]]}, "ctime": 21.32550777481176, "energy": -50.3760144, "forces": {"__ndarray__": [[14, 3], "float64", [-0.005693, 0.006067, 0.0, 0.005693, -0.006067, 0.0, 0.005693, 0.006067, -0.0, -0.005693, -0.006067, -0.0, -0.0, 0.0, -0.0, -0.0, -0.0, -0.0, 0.000855, 0.005363, 0.0, -0.000855, -0.005363, -0.0, -0.000855, 0.005363, 0.0, 0.000855, -0.005363, -0.0, 0.003724, 0.005441, -0.0, -0.003724, -0.005441, 0.0, -0.003724, 0.005441, -0.0, 0.003724, -0.005441, 0.0]]}, "free_energy": -50.42629524, "key_value_pairs": {"E": 0.2358511142857141, "Au_rate": 0.7142857142857143, "Si_rate": 0.2857142857142857}, "mtime": 25.423642185765228, "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", [1.73351, 2.90671, 10.0, 7.54666, 6.37159, 10.0, 2.90657, 7.54586, 10.0, 6.37359, 1.73244, 10.0, 4.64008, -0.0, 10.0, -0.0, 4.63915, 10.0, 0.5092, 7.40015, 10.0, 8.77097, 1.87814, 10.0, 4.13089, 2.761, 10.0, 5.14928, 6.51729, 10.0, 6.51705, 4.12953, 10.0, 2.76312, 5.14877, 10.0, 7.4032, 8.76867, 10.0, 1.87697, 0.50962, 10.0]]}, "stress": {"__ndarray__": [[6], "float64", [3.06083607533315e-05, 2.1477032902164294e-05, 0.0005035025411850025, -0.0, -0.0, 0.0]]}, "unique_id": "d52b805036d117c96c9d61f1cbce8849", "user": "yangxb"}, "ids": [1], "nextid": 2}