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.

本数据集的研究目标为计算并分析一类特定金属有机框架（Metal-Organic Frameworks）的压电性能，此类框架即沸石咪唑酯骨架（Zeolitic Imidazalote Frameworks，ZIFs）。所有计算均采用密度泛函理论（Density Functional Theory，DFT）方法完成，所用计算软件为CRYSTAL17。基于此，本数据集包含以下内容：
1) 可用于复现计算过程的CRYSTAL17典型输入文件
2) 涵盖所有ZIFs压电与力学性能的全量计算输出文件
3) 用于该参考出版物绘图的ZIFs各类性能Excel格式实测数据文件
4) 收录本研究中所有ZIFs内应变压电常数详细分析结果的Excel文件