{"1": { "calculator": "vasp", "calculator_parameters": {}, "cell": {"__ndarray__": [[3, 3], "float64", [5.374365035, 0.0, 0.0, -0.0, 13.435116243, 0.0, 0.0, 0.0, 20.0]]}, "ctime": 21.325506428632714, "energy": -43.78428972, "forces": {"__ndarray__": [[12, 3], "float64", [0.00055, 0.001079, -0.0, -0.00055, -0.001079, -0.0, 0.00055, -0.001079, -0.0, -0.00055, 0.001079, -0.0, -0.006747, -0.00319, 0.0, 0.006747, 0.00319, 0.0, -0.006747, 0.00319, 0.0, 0.006747, -0.00319, 0.0, -0.00163, -0.009506, -0.0, 0.00163, 0.009506, 0.0, -0.00163, 0.009506, -0.0, 0.00163, -0.009506, 0.0]]}, "free_energy": -43.83692345, "key_value_pairs": {"E": 0.29143785666666694, "Au_rate": 0.6666666666666666, "Si_rate": 0.3333333333333333}, "mtime": 25.049601461609114, "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", [0.75739, 7.96418, 10.0, 4.61698, 5.47093, 10.0, 3.44457, 12.18849, 10.0, 1.9298, 1.24661, 10.0, 2.08399, 9.93283, 10.0, 3.29037, 3.50229, 10.0, 4.77118, 10.21984, 10.0, 0.60319, 3.21527, 10.0, 1.01241, 12.49821, 10.0, 4.36196, 0.93691, 10.0, 3.69959, 7.65447, 10.0, 1.67477, 5.78066, 10.0]]}, "stress": {"__ndarray__": [[6], "float64", [6.150383092645363e-05, 2.2712851709089176e-05, 0.0005478547050335289, -0.0, -0.0, 0.0]]}, "unique_id": "fa6522e2a0df87e407e1bba586442d62", "user": "yangxb"}, "ids": [1], "nextid": 2}