{"1": { "calculator": "vasp", "calculator_parameters": {}, "cell": {"__ndarray__": [[3, 3], "float64", [11.502765579, -0.0, 0.0, 0.0, 7.463222452, 0.0, 0.0, 0.0, 20.0]]}, "ctime": 21.325507591541054, "energy": -50.03740631, "forces": {"__ndarray__": [[14, 3], "float64", [-0.007789, 0.002866, -0.0, 0.007789, -0.002866, -0.0, -0.007789, -0.002866, -0.0, 0.007789, 0.002866, -0.0, -0.001499, 0.002374, 0.0, 0.001499, -0.002374, -0.0, -0.001499, -0.002374, 0.0, 0.001499, 0.002374, -0.0, -0.0, -0.0, -0.0, -0.0, -0.0, 0.0, 0.001061, 0.00705, 0.0, -0.001061, -0.00705, -0.0, 0.001061, -0.00705, 0.0, -0.001061, 0.00705, -0.0]]}, "free_energy": -50.10487616, "key_value_pairs": {"E": 0.2600374064285713, "Au_rate": 0.7142857142857143, "Si_rate": 0.2857142857142857}, "mtime": 25.143443345440257, "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", [2.37409, 3.729, 9.99998, 9.12868, 3.73422, 9.99998, 8.12547, 0.00261, 9.99998, 3.3773, 7.46061, 9.99998, 1.41276, 1.38272, 9.99998, 10.09001, 6.0805, 9.99998, 7.16414, 2.34889, 9.99998, 4.33863, 5.11433, 9.99998, 5.75138, -0.0, 9.99998, 0.0, 3.73161, 9.99998, 1.41339, 6.07602, 9.99998, 10.08938, 1.3872, 9.99998, 7.16477, 5.11881, 9.99998, 4.338, 2.34441, 9.99998]]}, "stress": {"__ndarray__": [[6], "float64", [4.1512277196249554e-05, -1.1365788118233413e-05, 0.0005224018308181769, -0.0, -0.0, 0.0]]}, "unique_id": "f73ead230bf8b9e59b637eaf8dd943a9", "user": "yangxb"}, "ids": [1], "nextid": 2}