Datasets and input for "Local distortions in a prototypical zeolite framework containing double four-ring cages: The role of framework composition and organic guests"

This dataset contains data as well as sample input files associated with the study <i>Local distortions in a prototypical zeolite framework containing double four-ring cages: The role of framework composition and organic guests</i>.<br>The following files are included in the dataset:• <b>RMSDs_and_RDFs.xlsx</b>: <br>Numerical results from the analysis of AIMD trajectories (RMSDs, RDFs)• <b>CP2K_sample_input_files.zip</b>: <br>Sample input files for CP2K calculations (structure optimisations and AIMD calculations)• <b>DFT-optimised_structures_CIFs.zip</b>: <br>Results of the DFT structure optimisations (after symmetry search)• <b>XXX-AST_AIMD_trajectories_PDB.zip</b> (XXX = AlPO4/GaPO4/GeO2/SiO2): <br>AIMD trajectories (production stage only) • <b>AIMD_average_structures_CIFs.zip</b>: <br>Average structures computed from AIMD trajectories (production stage only)<br>