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 files AlPO-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)