We have performed mechanical calculations on uniform suspended ultrathin membranes on circular holes. We have reported strain, stress, deflection, surface area, volume, radius of curvature, gradient,
This dataset contains the input and output files for the defect calculations as described in the paper "Nonunique fraction of Fock exchange for defects in two-dimensional materials". ws2.tar.gz: PBE a
This repository provides DFT-calculated electronic (band structure and DOS), phonon (dispersion and DOS), elastic, mechanical, and optical properties of the lead-free double perovskite Cs2LiFeCl6, sup