Raw data that support the finding of the following paper:

"Interaction of water with nitrogen-doped graphene"
Azim Fitri Zainul Abidin and Ikutaro Hamada
Phys. Rev. B 105, 075416 (2022).
DOI: https://doi.org/10.1103/PhysRevB.105.075416

The zip file contains the following directories

- Energy_water_graphene/	... Raw input and output files of the Quantum-ESPRESSO calculation using the PBE and rev-vdW-DF2 functionals, and data for the interaction energies for water on graphene.

- Energy_water_graphitic-N/	...  Raw input and output files of the Quantum-ESPRESSO calculation using the PBE and rev-vdW-DF2 functionals, and data for the interaction energies for water on graphene doped with graphitic N.

- Energy_water_pyridinic-N/	... Raw input and output files of the Quantum-ESPRESSO calculation using the PBE and rev-vdW-DF2 functionals, and data for the interaction energies for water on graphene doped with pyridinic N.
  
- Water_molecules/		... Geometries of water molecules in the 0-leg, 1-leg, and 2-leg configurations
  
- Water_on_N-graphene/		... The most stable geometries of water on graphene doped with different N configurations
  
- Water_on_graphene/		... Geometries of water on pristine graphene in the 0-leg, 1-leg, and 2-leg configurations in the XSF format.

- Water_on_graphitic-N/		... Geometries of water on graphene doped with graphitic N in the 0-leg, 1-leg, and 2-leg configurations for different adsorption site in the XSF format.

- Water_on_pyridinic-N/		... Geometries of water on graphene doped with pyridinic N in the 0-leg, 1-leg, and 2-leg configurations in the XSF format.

- WaC18/			... Results of the benchmark calculations using different exchange correlation functionals (vdW-DF2-C09, rev-vdW-DF2, vdW-DF-cx, vdW-DF3-opt1, vdW-DF3-opt2, rev-vdW-DF2-0, vdW-DF-cx0) on the water/graphene interace cotained in the WaC18 dataset.