{"1": { "calculator": "vasp", "calculator_parameters": {}, "cell": {"__ndarray__": [[3, 3], "float64", [10.65955928, -0.0, 0.0, 0.0, 13.510824365, 0.0, 0.0, 0.0, 20.0]]}, "ctime": 21.325506083442832, "energy": -87.97005283, "forces": {"__ndarray__": [[24, 3], "float64", [-0.000487, 0.005551, 0.0, -0.000487, -0.005551, 0.0, 0.000487, -0.005551, -0.0, 0.000487, 0.005551, 0.0, 0.000487, -0.005551, -0.0, 0.000487, 0.005551, 0.0, -0.000487, 0.005551, -0.0, -0.000487, -0.005551, 0.0, -0.000578, -0.001284, -0.0, -0.000578, 0.001284, 0.0, 0.000578, 0.001284, -0.0, 0.000578, -0.001284, 0.0, 0.000578, 0.001284, -0.0, 0.000578, -0.001284, 0.0, -0.000578, -0.001284, -0.0, -0.000578, 0.001284, -0.0, -0.007806, -0.0, 0.0, 0.007806, -0.0, 0.0, 0.007806, -0.0, 0.0, -0.007806, -0.0, 0.0, 0.002105, -0.0, 0.0, -0.002105, -0.0, 0.0, -0.002105, -0.0, 0.0, 0.002105, -0.0, -0.0]]}, "free_energy": -88.07301316, "key_value_pairs": {"E": 0.27470979875, "Au_rate": 0.6666666666666666, "Si_rate": 0.3333333333333333}, "mtime": 25.106687357093413, "numbers": {"__ndarray__": [[24], "int32", [14, 14, 14, 14, 14, 14, 14, 14, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79]]}, "pbc": {"__ndarray__": [[3], "bool", [true, true, true]]}, "positions": {"__ndarray__": [[24, 3], "float64", [3.56006, 5.4032, 9.99998, 3.56006, 1.35221, 10.0, 1.76972, 8.10762, 9.99998, 1.76972, 12.15861, 10.0, 7.0995, 8.10762, 10.0, 7.0995, 12.15861, 9.99998, 8.88984, 5.4032, 10.0, 8.88984, 1.35221, 9.99998, 4.28873, 12.60884, 9.99998, 4.28873, 7.65739, 10.0, 1.04105, 0.90198, 9.99998, 1.04105, 5.85343, 10.0, 6.37082, 0.90198, 10.0, 6.37082, 5.85343, 9.99998, 9.61851, 12.60884, 10.0, 9.61851, 7.65739, 9.99998, 4.94002, 3.37771, 10.0, 0.38976, 10.13312, 10.0, 5.71954, 10.13312, 10.0, 10.2698, 3.37771, 10.0, 7.5598, 3.37771, 10.0, 8.42954, 10.13312, 10.0, 3.09976, 10.13312, 10.0, 2.23002, 3.37771, 10.0]]}, "stress": {"__ndarray__": [[6], "float64", [-7.75819584347289e-06, -6.789513627135809e-05, 0.0005620104477310322, -0.0, -0.0, 0.0]]}, "unique_id": "f18a5b1cfd1827d66a2902f510d43e9a", "user": "yangxb"}, "ids": [1], "nextid": 2}