{"1": { "calculator": "vasp", "calculator_parameters": {}, "cell": {"__ndarray__": [[3, 3], "float64", [5.363625829, -0.0, 0.0, -0.0, 13.524751263, 0.0, 0.0, 0.0, 20.0]]}, "ctime": 21.32550679128826, "energy": -43.61646058, "forces": {"__ndarray__": [[12, 3], "float64", [0.323024, 0.386985, 0.0, -0.323024, -0.386985, 0.0, -0.323024, 0.386985, -0.0, 0.323024, -0.386985, -0.0, -0.123242, 0.122264, 0.0, 0.123242, -0.122264, 0.0, 0.123242, 0.122264, -0.0, -0.123242, -0.122264, -0.0, 0.251708, 0.298838, -0.0, -0.251708, -0.298838, -0.0, -0.251708, 0.298838, 0.0, 0.251708, -0.298838, -0.0]]}, "free_energy": -43.68178171, "key_value_pairs": {"E": 0.3054236183333332, "Au_rate": 0.6666666666666666, "Si_rate": 0.3333333333333333}, "mtime": 25.585776638008184, "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", [0.79381, 5.41192, 10.0, 4.56982, 8.11283, 10.0, 1.888, 12.1743, 10.0, 3.47562, 1.35045, 10.0, 1.63986, 7.64179, 10.0, 3.72376, 5.88296, 10.0, 1.04195, 0.87941, 10.0, 4.32168, 12.64534, 10.0, 0.43994, 10.22558, 10.0, 4.92369, 3.29918, 10.0, 2.24188, 3.4632, 10.0, 3.12175, 10.06155, 10.0]]}, "stress": {"__ndarray__": [[6], "float64", [-0.00046614710906659113, 0.00050747838249819, 0.0004971674094222309, -0.0, -0.0, -0.0]]}, "unique_id": "7a7de94f33447369a5735caa4bbab01e", "user": "yangxb"}, "ids": [1], "nextid": 2}