Data for "Structure-property relationships for Zeolitic Imidazalote Frameworks (ZIFs) for piezoelectric energy harvesting", S.Mula, L.Dona, B.Civalleri, M.A. van der Veen.

Contents:

Representative_inputs:
Inputs used for geometry optimisation, vibrational frequency calculation, clamped ion and piezoelectric calculations in CRYSTAL17.

Outputfiles_crystal17:
6 different folders for all the 6 MOFs studied in this work ie ZIF-8, CdIF-1, ZIF-90, ZIF-Cl, ZIF-65, CdIF-8. For each MOF, 2 sub folders are included ie ClampedIon_results and Piezoelectric_results.
ClampedIon_results contains the output files from Clamped Ion calculations for all the DFT functionals considered. 
Piezoelectric_results contains the output files from Piezoelectric calculations for all the DFT functionals considered.