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.

本数据集收录UN相关计算的原始VASP（Vienna Ab initio Simulation Package）文件。其涵盖α相铀（α-U）、α相二氮化三铀（α-U₂N₃）与氮化铀（UN）的计算任务，铀空位（V_U）、氮空位（V_N）、铀间隙原子（I_U）及氮间隙原子（I_N）的迁移行为计算，反位缺陷U_N与N_U的相关研究，以及k点网格与图像数目对计算的影响分析。为缩减文件体积，已对OUTCAR文件进行截断处理。可借助CI-NEB工具集中的vef.pl脚本提取体系能量与原子受力信息。受版权限制，未提供POTCAR文件。POTCAR文件包含计算所需的赝势相关信息。