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)