First-principles investigations of intrinsic point defects in uranium mononitride

The original vasp files of the calculations of UN. It includes calculations of alpha U, alpha U2N3, UN; calculations of migration of Vu, Vn, Iu and In; anti-stie defect Un and Nu; effects of k-point grid and number of images. OUTCAR files have been truncated to reduce size. vef.pl of CI-NEB tools can be used to get the energy and force. POTCAR files are not provided due to copyrights. potcar files contains information of the POTCAR.