Supporting datasets for "Dynamical Equilibrium between Brønsted and Lewis Sites in Zeolites: Framework-Associated Octahedral Aluminum"

Tar of directory tree containing input files for VASP and CASTEP calculations of local geometries and NMR parameters (both static and dynamic) for systems described in the manuscript, including CHA and MOR in H form, various Si/Al ratios and water loadings.本数据集为打包为tar格式的目录树文件，内含用于论文所述体系的局域几何结构与核磁共振（Nuclear Magnetic Resonance, NMR）参数（含静态与动态两类）的VASP与CASTEP计算输入文件，涵盖氢型CHA与MOR分子筛、不同硅铝比以及多种水负载量的相关体系。