Catalyst DFT geometry xyz files

XYZ files for all DFT optimized geometries in oxygen reduction reaction catalytic cycle in the paper titled <strong>Exploring Scaling Relations and Active Site Specificity of Graphite-Conjugated Catalysts Using Density Functional Theory</strong>本数据集包含题为《利用密度泛函理论探究石墨共轭催化剂的标度关系与活性位点特异性》的论文中，氧还原反应催化循环内所有经密度泛函理论（Density Functional Theory, DFT）优化得到的几何结构对应的XYZ文件。