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 <b><i>Revisiting the structure of calcined and hydrated AlPO-11 with DFT-based molecular dynamics calculations.</i></b><br>The following files are included in the dataset:<br><b>CP2K_inputs.zip:</b> <br>Sample CP2K input files<br><br> <b>AlPO-11_structures_CIF.zip: </b><br>DFT-optimised structures (CIF format)<br><b>AlPO-11_calcined_MD_avpos.zip:</b> <br>AIMD average structures of calcined AlPO-11 (CIF format)<br><b>AlPO-11_calcined_MD_trajectories.zip:</b> <br>Production part of AIMD trajectories, calcined AlPO-11 (PDB format)<br><b>AlPO-11_8H2O_MD_avpos.zip: </b><br>AIMD average structures of hydrated AlPO-11 (CIF format)<br><b>AlPO-11_8H2O_MD_trajectories.zip: </b><br>Production part of AIMD trajectories, hydrated AlPO-11 (PDB format)