DFT Computational Dataset for MOFs

This dataset comprises the comprehensive computational details for the Metal-Organic Framework (MOF) study presented in the publication "Large piezoelectricity in a dynamic metal–organic framework with negative linear compressibility." All first-principles calculations were performed within the framework of Density Functional Theory (DFT) as implemented in the Vienna Ab initio Simulation Package (VASP).

The data is systematically organized into the following directories:

Structure Optimization: Contains the complete set of input and output files from the geometry optimization calculations. These files document the convergence to the ground-state crystal structure, including the final optimized atomic coordinates and lattice parameters.

Piezoelectric Coefficients: Includes all necessary files for the computation of the piezoelectric tensor eij.

Elastic Constants: Provides the input and output files from the calculations of the second-order elastic constants Cij.