bromate incorporation in calcium carbonates - density functional theory data

Dataset relating to publication on bromate incorporation in calcium carbonate phases calcite and aragonite, by SDM, DF, and RGC. Configurations generated using Site Occupancy Disorder code and structural optimisation carried out within the density functional theory.本数据集与SDM、DF及RGC开展的关于溴酸盐掺入方解石与文石两种碳酸钙晶相的研究论文相关。数据集构型通过位点占据无序代码生成，结构优化工作依托密度泛函理论完成。