Supporting dataset and scripts for "Ba2+ Complements Co2+ Exchange as a Reporter of Al Proximity in CHA Zeolites"

Dataset Description: This dataset includes all CONTCARs and python files used for energy analysis and titration simulations. It is organized as follows: 1. Divalent_Metals Folder CONTCARs files: Geometry optimized structure per divalent metal and Al pair configuration. Jupyter Notebook: Python-based notebook to generate Figure 2 and Figure S1 Dataset: ASE generate database with each performed DFT calculations 2. Z2Ba_vs_ZBaOH Folder CONTCARs files: Two folders with CONTCAR files used for evaluate the exchange energy between 2Al and 1Al site 3.Al_Distribution_and_Titration_Models Folder CURANTO: Python scripts with network-based Al distribution algorithm Jupyter Notebook: Python-based notebook to generate Al distribution samples. And notebook to generate the titration analysis plots.数据集说明： 本数据集包含所有用于能量分析与滴定模拟的CONTCAR文件及Python脚本，其组织结构如下： 1. 二价金属文件夹（Divalent_Metals Folder） CONTCAR文件：针对每种二价金属与铝（Al）原子对构型进行几何优化后的结构文件。 Jupyter Notebook：用于生成图2与补充图S1的Python交互式脚本笔记。 数据集：由原子模拟环境（ASE）构建的数据库，收录所有已执行的密度泛函理论（DFT）计算结果。 2. Z2Ba_vs_ZBaOH文件夹 CONTCAR文件：包含两个子文件夹，其中的CONTCAR文件用于计算2个Al原子位点与1个Al原子位点之间的交换能。 3. 铝分布与滴定模型文件夹（Al_Distribution_and_Titration_Models Folder） CURANTO：实现基于网络的铝分布算法的Python脚本。 Jupyter Notebook：用于生成铝分布样本的Python交互式脚本笔记，以及用于生成滴定分析绘图的脚本笔记。