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.