Ab initio GGA+U investigations of intrinsic point defects and Xe diffusion in uranium mononitride

Original input and output of calculation using 4*4*4 supercell and 2*2*2 kpoint. Meaning of the content can be guessed according to the names of the files. For example, nebIn is CI-NEB calculation of nitrogen interstitial In.本数据集为采用4×4×4超晶胞（supercell）与2×2×2 k点（kpoint）进行计算所得的原始计算输入与输出文件。可依据文件名推测各文件的具体含义。例如，nebIn为间隙氮In的CI-NEB计算文件。