Datasets and input for "Fluoride anions in all-silica zeolites: Studying preferred fluoride sites and dynamic disorder with density functional theory calculations"

This dataset contains data as well as sample input files associated with the study <i>Fluoride anions in all-silica zeolites: Studying preferred fluoride sites and dynamic disorder with density functional theory calculations</i>.<br>The following files are included in the dataset:<br>• <b>F-zeolites_RDFs_average_RMSDs.xlsx:</b>Numerical results from the analysis of AIMD trajectories (RDFs, RMSDs)<br><br><b>• CP2K_sample_input.zip:</b>Sample input files for CP2K calculations (structure optimisations and AIMD simulations)<br><br><b>• DFT-optimised_structures_for_AIMD.zip:</b><br>DFT optimised zeolite structures used in AIMD simulations (in CIF format)<br><b>• XXX_trajectories.zip:</b>Production stage of AIMD trajectories for zeolite XXX (in PDB format, two different F positions F@Si3 and F@Si10 were considered for STF)<br><b>• AIMD_average_structures.zip:</b>Average structures computed from production stage of AIMD trajectories