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