Data set for Elucidating the impact of point defects on the structural, electronic, and mechanical behaviour of chromium nitride

This repository provides the complete dataset generated in support of the study “Elucidating the impact of point defects on the structural, electronic, and mechanical behaviour of chromium nitride” (DOI: 10.1039/D5CP02904J). It includes relaxed atomic structures for pristine and defected supercells, together with corresponding input/output files, charge density data, density of states, and elastic tensor calculations. All processed data have been consolidated into an ASE compatible database file (crn.db), allowing access to the computed structures used in this work.