{"1": { "calculator": "vasp", "calculator_parameters": {}, "cell": {"__ndarray__": [[3, 3], "float64", [9.284559995, 0.0, 0.0, -0.0, 9.277148846, 0.0, 0.0, 0.0, 20.0]]}, "ctime": 21.325507620166576, "energy": -50.3476287, "forces": {"__ndarray__": [[14, 3], "float64", [0.006525, 0.003065, -0.0, -0.006525, -0.003065, -0.0, -0.006525, 0.003065, 0.0, 0.006525, -0.003065, 0.0, -0.006009, 0.001741, 0.0, 0.006009, -0.001741, -0.0, 0.006009, 0.001741, -0.0, -0.006009, -0.001741, 0.0, -0.0, -0.0, 0.0, -0.0, -0.0, 0.0, -0.003309, 0.007757, -0.0, 0.003309, -0.007757, 0.0, 0.003309, 0.007757, 0.0, -0.003309, -0.007757, -0.0]]}, "free_energy": -50.39788082, "key_value_pairs": {"E": 0.2378786642857142, "Au_rate": 0.7142857142857143, "Si_rate": 0.2857142857142857}, "mtime": 25.14365221526603, "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", [6.37402, 1.73111, 10.0, 2.91054, 7.54603, 10.0, 7.55282, 6.36969, 10.0, 1.73174, 2.90746, 10.0, 2.76706, 5.14789, 10.0, 6.5175, 4.12926, 10.0, 1.87522, 0.50931, 10.0, 7.40934, 8.76784, 10.0, -0.0, 4.63857, 10.0, 4.64228, 0.0, 10.0, 4.1298, 2.75933, 10.0, 5.15476, 6.51782, 10.0, 0.51248, 7.39791, 10.0, 8.77208, 1.87924, 10.0]]}, "stress": {"__ndarray__": [[6], "float64", [4.560046567370308e-05, -2.4616511992483572e-05, 0.00047529716144513603, -0.0, -0.0, 0.0]]}, "unique_id": "608d83f42ab32d0443cbd303a551900f", "user": "yangxb"}, "ids": [1], "nextid": 2}