Datasets and input for "Revisiting the structure of calcined and hydrated AlPO-11 with DFT-based molecular dynamics calculations"

This dataset contains data as well as sample input files associated with the study Revisiting the structure of calcined and hydrated AlPO-11 with DFT-based molecular dynamics calculations.The following files are included in the dataset:CP2K_inputs.zip: Sample CP2K input filesAlPO-11_structures_CIF.zip: DFT-optimised structures (CIF format)AlPO-11_calcined_MD_avpos.zip: AIMD average structures of calcined AlPO-11 (CIF format)AlPO-11_calcined_MD_trajectories.zip: Production part of AIMD trajectories, calcined AlPO-11 (PDB format)AlPO-11_8H2O_MD_avpos.zip: AIMD average structures of hydrated AlPO-11 (CIF format)AlPO-11_8H2O_MD_trajectories.zip: Production part of AIMD trajectories, hydrated AlPO-11 (PDB format)