{"1": { "calculator": "vasp", "calculator_parameters": {}, "cell": {"__ndarray__": [[3, 3], "float64", [10.661552156, 0.0, 0.0, 0.0, 13.514605794, 0.0, 0.0, 0.0, 20.0]]}, "ctime": 21.325505682684696, "energy": -87.94714415, "forces": {"__ndarray__": [[24, 3], "float64", [-0.009254, -0.002338, -0.0, 0.009254, -0.002338, 0.0, -0.009254, -0.002338, 0.0, 0.009254, -0.002338, -0.0, 0.004044, 3.8e-05, -0.0, -0.004044, 3.8e-05, -0.0, 0.004044, 3.8e-05, -0.0, -0.004044, 3.8e-05, -0.0, 0.000577, 0.001227, 0.0, -0.000577, 0.001227, -0.0, 0.000577, 0.001227, 0.0, -0.000577, 0.001227, -0.0, 0.005106, -0.000436, 0.0, -0.005106, -0.000436, 0.0, 0.005106, -0.000436, 0.0, -0.005106, -0.000436, 0.0, -0.001657, 0.000463, -0.0, 0.001657, 0.000463, -0.0, -0.001657, 0.000463, -0.0, 0.001657, 0.000463, -0.0, -0.001125, 0.001046, 0.0, 0.001125, 0.001046, -0.0, -0.001125, 0.001046, -0.0, 0.001125, 0.001046, 0.0]]}, "free_energy": -88.05018924, "key_value_pairs": {"E": 0.2756643270833334, "Au_rate": 0.6666666666666666, "Si_rate": 0.3333333333333333}, "mtime": 25.14347931352367, "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", [3.56319, 9.97561, 9.99998, 7.09836, 3.21831, 10.00002, 8.89397, 9.97561, 10.00002, 1.76758, 3.21831, 9.99998, 1.77184, 12.68038, 9.99998, 8.88971, 5.92308, 10.00002, 7.10261, 12.68038, 10.00002, 3.55894, 5.92308, 9.99998, 0.39307, 1.1911, 9.99998, 10.26848, 7.9484, 10.00002, 5.72385, 1.1911, 10.00002, 4.9377, 7.9484, 9.99998, 9.62083, 3.67043, 9.99998, 1.04073, 10.42774, 10.00002, 4.29005, 3.67043, 10.00002, 6.3715, 10.42774, 9.99998, 1.04233, 5.47467, 9.99998, 9.61922, 12.23197, 10.00002, 6.37311, 5.47467, 10.00002, 4.28844, 12.23197, 9.99998, 7.55842, 7.95248, 9.99998, 3.10313, 1.19518, 10.00002, 2.22764, 7.95248, 10.00002, 8.43391, 1.19518, 9.99998]]}, "stress": {"__ndarray__": [[6], "float64", [-1.0173659875189711e-06, 1.2926165399704227e-05, 0.0005602753081940366, -0.0, -0.0, -0.0]]}, "unique_id": "a53b2f21b98d78259ffbf6cf1b1193ea", "user": "yangxb"}, "ids": [1], "nextid": 2}