{"1": { "calculator": "vasp", "calculator_parameters": {}, "cell": {"__ndarray__": [[3, 3], "float64", [9.314344176, 0.0, 0.0, 0.0, 7.660001724, 0.0, 0.0, 0.0, 20.0]]}, "ctime": 21.325506551278725, "energy": -44.34486704, "forces": {"__ndarray__": [[12, 3], "float64", [0.00012, -0.007826, 0.0, -0.00012, 0.007826, 0.0, -0.00012, -0.007826, -0.0, 0.00012, 0.007826, -0.0, 0.003854, 0.001463, 0.0, -0.003854, -0.001463, 0.0, -0.003854, 0.001463, -0.0, 0.003854, -0.001463, -0.0, -0.001538, 0.000423, -0.0, 0.001538, -0.000423, 0.0, 0.001538, 0.000423, 0.0, -0.001538, -0.000423, -0.0]]}, "free_energy": -44.3914603, "key_value_pairs": {"E": 0.2447230800000003, "Au_rate": 0.6666666666666666, "Si_rate": 0.3333333333333333}, "mtime": 25.081415538762972, "numbers": {"__ndarray__": [[12], "int32", [14, 14, 14, 14, 79, 79, 79, 79, 79, 79, 79, 79]]}, "pbc": {"__ndarray__": [[3], "bool", [true, true, true]]}, "positions": {"__ndarray__": [[12, 3], "float64", [7.70978, 2.85378, 10.0, 1.60457, 4.80622, 10.0, 6.26174, 6.68378, 10.0, 3.0526, 0.97622, 10.0, 3.8297, 6.2572, 10.0, 5.48465, 1.4028, 10.0, 0.82748, 2.4272, 10.0, 8.48687, 5.2328, 10.0, 8.09248, 0.50928, 10.0, 1.22187, 7.15073, 10.0, 5.87904, 4.33928, 10.0, 3.43531, 3.32073, 10.0]]}, "stress": {"__ndarray__": [[6], "float64", [-3.0371183406547935e-05, -1.204611261295469e-05, 0.0006243443993712282, -0.0, -0.0, -0.0]]}, "unique_id": "6a5b75190fd2e3659f28c0694d315299", "user": "yangxb"}, "ids": [1], "nextid": 2}