{"1": { "calculator": "vasp", "calculator_parameters": {}, "cell": {"__ndarray__": [[3, 3], "float64", [8.087449999, 0.0, 0.0, 0.0, 8.892909574, 0.0, 0.0, 0.0, 20.0]]}, "ctime": 21.325505489828213, "energy": -43.75283336, "forces": {"__ndarray__": [[12, 3], "float64", [0.002619, 0.001427, -0.0, -0.002619, 0.001427, 0.0, -0.00478, 0.001851, 0.0, 0.00478, 0.001851, -0.0, 0.001811, -0.007245, 0.0, -0.001811, -0.007245, 0.0, 0.002073, 0.002797, -0.0, -0.002073, 0.002797, 0.0, 0.004288, -0.004476, -0.0, -0.004288, -0.004476, -0.0, -0.001601, 0.005647, 0.0, 0.001601, 0.005647, -0.0]]}, "free_energy": -43.8001829, "key_value_pairs": {"E": 0.2940592200000003, "Au_rate": 0.6666666666666666, "Si_rate": 0.3333333333333333}, "mtime": 25.58301877481163, "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", [1.08246, 8.8073, 10.0, 7.00499, 4.36084, 10.0, 4.19585, 8.80273, 10.0, 3.8916, 4.35627, 10.0, 8.08499, 6.57989, 10.0, 0.00246, 2.13343, 10.0, 2.71639, 6.94433, 10.0, 5.37106, 2.49787, 10.0, 5.35987, 6.22243, 10.0, 2.72758, 1.77598, 10.0, 1.5495, 4.35721, 10.0, 6.53795, 8.80367, 10.0]]}, "stress": {"__ndarray__": [[6], "float64", [-4.538201285429717e-05, -6.127913659792182e-05, 0.0005857843559915214, -0.0, -0.0, -0.0]]}, "unique_id": "af8ae27e669b2967f702b2fcc76a5c78", "user": "yangxb"}, "ids": [1], "nextid": 2}