Data for 'Grain boundary segregation and phase separation in ceria-zirconia from atomistic simulation'

Data for the article 'Grain boundary segregation and phase separation in ceria-zirconia from atomistic simulation', including input and output files for simulations, and scripts to perform data analysis and generate figures.

本数据集为论文《基于原子模拟（atomistic simulation）的二氧化铈-二氧化锆（ceria-zirconia）体系晶界偏聚（grain boundary segregation）与相分离（phase separation）》的配套数据，包含模拟所用的输入输出文件，以及用于执行数据分析及生成图表的脚本。