{"1": { "calculator": "vasp", "calculator_parameters": {}, "cell": {"__ndarray__": [[3, 3], "float64", [7.462240561, -0.0, 0.0, -0.0, 11.502454166, 0.0, 0.0, 0.0, 20.0]]}, "ctime": 21.325507480497013, "energy": -50.03503704, "forces": {"__ndarray__": [[14, 3], "float64", [-0.004101, -0.005032, -0.0, 0.004101, 0.005032, 0.0, -0.004101, 0.005032, -0.0, 0.004101, -0.005032, -0.0, -0.006518, -0.003205, 0.0, 0.006518, 0.003205, -0.0, -0.006518, 0.003205, -0.0, 0.006518, -0.003205, 0.0, -0.003142, -0.002754, -0.0, 0.003142, 0.002754, 0.0, -0.003142, 0.002754, 0.0, 0.003142, -0.002754, -0.0, -0.0, -0.0, -0.0, -0.0, 0.0, -0.0]]}, "free_energy": -50.10250658, "key_value_pairs": {"E": 0.2602066400000001, "Au_rate": 0.7142857142857143, "Si_rate": 0.2857142857142857}, "mtime": 25.14344836398448, "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", [0.00401, 2.37361, 9.99998, -0.00401, 9.12885, 9.99998, 3.73513, 3.37762, 9.99998, 3.72711, 8.12484, 9.99998, 2.34981, 1.41277, 9.99998, 5.11243, 10.08969, 9.99998, 6.08093, 4.33846, 9.99998, 1.38131, 7.164, 9.99998, 5.11907, 1.41423, 9.99998, 2.34318, 10.08823, 9.99998, 1.38794, 4.337, 9.99998, 6.0743, 7.16545, 9.99998, 3.73112, 5.75123, 9.99998, 0.0, -0.0, 9.99998]]}, "stress": {"__ndarray__": [[6], "float64", [-3.329845118658718e-05, 4.8246865543077585e-05, 0.0005052501637402498, -0.0, -0.0, 0.0]]}, "unique_id": "9872e98074f1731e19bb8fefb29f247e", "user": "yangxb"}, "ids": [1], "nextid": 2}