Data for "Structure-Property Relationship of Piezoelectric Properties in Zeolitic Imidazolate Frameworks: A Computational Study"

The research objective of this dataset is to compute and analyze the piezoelectric properties of a specific class of Metal-Organic Frameworks i.e, Zeolitic Imidazalote Frameworks (ZIFs). All the calculations were done by the DFT method and the software used is CRYSTAL17. With regard to that, this dataset contains 1) Representative input files of CRYSTAL17 that can be used to reproduce the calculations 2) The output files of all the calculations with the piezoelectric and mechanical properties of the ZIFs 3) Actual data in excel file with the different properties of ZIFs that are used for plotting in the reference publication 4) Detailed analysis of internal strain piezoelectric constant for all ZIFs in the study in an excel file.