{"1": { "calculator": "vasp", "calculator_parameters": {}, "cell": {"__ndarray__": [[3, 3], "float64", [11.507484342, -0.0, 0.0, 0.0, 7.4581204, 0.0, 0.0, 0.0, 20.0]]}, "ctime": 21.325507429031553, "energy": -50.03100707, "forces": {"__ndarray__": [[14, 3], "float64", [0.00069, -0.002209, 0.0, -0.00069, 0.002209, -0.0, 0.00069, 0.002209, -0.0, -0.00069, -0.002209, 0.0, 0.0, -0.0, 0.0, 0.0, 0.0, 0.0, -0.004482, -0.007483, -0.0, 0.004482, 0.007483, -0.0, -0.004482, 0.007483, -0.0, 0.004482, -0.007483, 0.0, 0.002906, 0.004862, -0.0, -0.002906, -0.004862, 0.0, 0.002906, -0.004862, 0.0, -0.002906, 0.004862, -0.0]]}, "free_energy": -50.09325606, "key_value_pairs": {"E": 0.26049449499999994, "Au_rate": 0.7142857142857143, "Si_rate": 0.2857142857142857}, "mtime": 25.680054487130786, "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", [8.12987, 7.45402, 10.0, 3.37761, 0.00411, 10.0, 2.37613, 3.73317, 10.0, 9.13136, 3.72495, 10.0, 0.0, 3.72906, 10.0, 5.75374, -0.0, 10.0, 4.33806, 5.11797, 10.0, 7.16943, 2.34015, 10.0, 10.0918, 6.06921, 10.0, 1.41568, 1.38891, 10.0, 7.16393, 5.10823, 10.0, 4.34355, 2.34989, 10.0, 1.41019, 6.07895, 10.0, 10.0973, 1.37917, 10.0]]}, "stress": {"__ndarray__": [[6], "float64", [-1.7494950079850773e-05, 7.514776987563444e-06, 0.0005157421405808596, -0.0, -0.0, 0.0]]}, "unique_id": "8183c01d43c2fc9e3f5e9e5b158fa5bc", "user": "yangxb"}, "ids": [1], "nextid": 2}