{"1": { "calculator": "vasp", "calculator_parameters": {}, "cell": {"__ndarray__": [[3, 3], "float64", [11.502445795, 0.0, 0.0, 0.0, 7.462991135, 0.0, 0.0, 0.0, 20.0]]}, "ctime": 21.325505835550597, "energy": -50.03810699, "forces": {"__ndarray__": [[14, 3], "float64", [-0.002224, 0.001507, -0.0, 0.002224, 0.001507, -0.0, -0.002224, 0.001507, -0.0, 0.002224, 0.001507, 0.0, -0.006151, -0.004171, -0.0, 0.006151, -0.004171, -0.0, -0.006151, -0.004171, 0.0, 0.006151, -0.004171, 0.0, 0.0, 0.000926, 0.0, -0.0, 0.000926, 0.0, 0.003597, 0.002202, 0.0, -0.003597, 0.002202, -0.0, 0.003597, 0.002202, -0.0, -0.003597, 0.002202, -0.0]]}, "free_energy": -50.10557421, "key_value_pairs": {"E": 0.25998735785714266, "Au_rate": 0.7142857142857143, "Si_rate": 0.2857142857142857}, "mtime": 25.143632354268632, "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", [8.12459, 4.8943, 10.0, 3.37785, 4.8943, 10.0, 2.37337, 1.1628, 10.0, 9.12908, 1.1628, 10.0, 1.41324, 3.51007, 10.0, 10.08919, 3.51007, 10.0, 7.16448, 7.24157, 10.0, 4.33798, 7.24157, 10.0, 5.75122, 4.89408, 10.0, 0.0, 1.16258, 10.0, 4.33766, 2.54731, 10.0, 7.16478, 2.54731, 10.0, 10.08889, 6.2788, 10.0, 1.41356, 6.2788, 10.0]]}, "stress": {"__ndarray__": [[6], "float64", [-2.4373093136574125e-05, 1.1815176775297006e-05, 0.0005330997774599408, -0.0, -0.0, -0.0]]}, "unique_id": "646cd39d6aadda53eb7b07d240e652c9", "user": "yangxb"}, "ids": [1], "nextid": 2}