{"1": { "calculator": "vasp", "calculator_parameters": {}, "cell": {"__ndarray__": [[3, 3], "float64", [11.499088391, 0.0, 0.0, 0.0, 7.46264735, 0.0, 0.0, 0.0, 20.0]]}, "ctime": 21.32550792955913, "energy": -50.03875607, "forces": {"__ndarray__": [[14, 3], "float64", [-0.003029, -0.002531, -0.0, 0.003029, -0.002531, 0.0, -0.003029, -0.002531, -0.0, 0.003029, -0.002531, 0.0, 0.0, 0.002983, 0.0, 0.0, 0.002983, 0.0, 0.000345, -0.000582, -0.0, -0.000345, -0.000582, -0.0, 0.000345, -0.000582, 0.0, -0.000345, -0.000582, 0.0, 0.000666, 0.001622, -0.0, -0.000666, 0.001622, 0.0, 0.000666, 0.001622, -0.0, -0.000666, 0.001622, -0.0]]}, "free_energy": -50.10628055, "key_value_pairs": {"E": 0.2599409950000001, "Au_rate": 0.7142857142857143, "Si_rate": 0.2857142857142857}, "mtime": 24.982351746634286, "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", [9.12418, 3.61296, 10.0, 2.37491, 3.61296, 10.0, 3.37463, 7.34428, 10.0, 8.12446, 7.34428, 10.0, 0.0, 3.61256, 10.0, 5.74954, 7.34388, 10.0, 4.33631, 2.22724, 10.0, 7.16277, 2.22724, 10.0, 10.08586, 5.95856, 10.0, 1.41323, 5.95856, 10.0, 7.16257, 4.99855, 10.0, 4.33651, 4.99855, 10.0, 1.41303, 1.26723, 10.0, 10.08606, 1.26723, 10.0]]}, "stress": {"__ndarray__": [[6], "float64", [4.094429986579417e-06, 2.5253145923323663e-05, 0.0006185460373932827, -0.0, -0.0, -0.0]]}, "unique_id": "827c47c93b8e9fba71dbd162c30df932", "user": "yangxb"}, "ids": [1], "nextid": 2}