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