{"1": { "calculator": "vasp", "calculator_parameters": {}, "cell": {"__ndarray__": [[3, 3], "float64", [11.500375844, 0.0, 0.0, 0.0, 7.464121582, 0.0, 0.0, 0.0, 20.0]]}, "ctime": 21.32550759779554, "energy": -50.03630588, "forces": {"__ndarray__": [[14, 3], "float64", [0.006494, 0.002722, -0.0, -0.006494, -0.002722, -0.0, -0.006494, 0.002722, -0.0, 0.006494, -0.002722, 0.0, -0.00859, -0.003857, -0.0, 0.00859, 0.003857, 0.0, 0.00859, -0.003857, -0.0, -0.00859, 0.003857, 0.0, 0.008156, 0.005306, 0.0, -0.008156, -0.005306, 0.0, -0.008156, 0.005306, -0.0, 0.008156, -0.005306, -0.0, -0.0, 0.0, 0.0, 0.0, -0.0, 0.0]]}, "free_energy": -50.10383496, "key_value_pairs": {"E": 0.2601160085714285, "Au_rate": 0.7142857142857143, "Si_rate": 0.2857142857142857}, "mtime": 25.17117041723768, "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", [3.37699, 3.73048, 10.0, 8.12338, 3.73364, 10.0, 2.37319, -0.00158, 10.0, 9.12718, 0.00158, 10.0, 7.16315, 6.08091, 10.0, 4.33723, 1.38322, 10.0, 10.08741, 2.34884, 10.0, 1.41296, 5.11528, 10.0, 4.33605, 6.07737, 10.0, 7.16433, 1.38675, 10.0, 1.41414, 2.34531, 10.0, 10.08623, 5.11882, 10.0, 0.0, -0.0, 10.0, 5.75019, 3.73206, 10.0]]}, "stress": {"__ndarray__": [[6], "float64", [-2.661379491276621e-05, 3.6450413295158225e-06, 0.0005178642536836598, -0.0, -0.0, 0.0]]}, "unique_id": "889743b869469e789184cb0d0d1c9c13", "user": "yangxb"}, "ids": [1], "nextid": 2}