Data for the article: Chlorine activated stacking fault removal mechanism in thin film CdTe solar cells: the missing piece

Input VASP files for all the data reported in Nature Communications. INCAR and POSCAR files for:1) 0 Cl GB structures with and without stacking faults and input files required for NEB.2) Structures and input files which generate table 1 showing SF removal energy change with increasing Cl concentration.3) 14 Cl GB structures from figure 7 and input files required for NEB.4) Structures and input files required to generate DOS and ParCHG structures from figure 8 and 9.5) DOS plotting programAdded prefix to title on 06/09/2021.提供Nature Communications中报道的所有数据的VASP输入文件。包括：1) 0 Cl GB结构，包括有和无堆垛错位的结构，以及用于NEB所需输入文件。2) 生成表1所显示的随着Cl浓度增加的SF移除能变化的结构和输入文件。3) 图7中的14个Cl GB结构及其用于NEB所需的输入文件。4) 生成图8和9中的DOS和ParCHG结构的结构和输入文件。5) DOS绘图程序，于2021年6月9日添加了标题前缀。