Data for "Tuning Structural and Electronic Properties of Metal-Organic Framework 5 by Metal Substitution and Linker Functionalization"

The AiiDA archives of the high-throughput calculations presented in the paper “Tuning Structural and Electronic Properties of Metal-Organic Framework 5 by Metal Substitution and Linker Functionalization” The files “*_MOF_workflows.aiida” contains the actual calculation data for metal nodes Be, Ba, Ca, Cd, Mg, Sr, and Zn and the files with suffix “*.yaml” contain configuration files of the workflows. Additional data on the elemental phases can be retrieved https://zenodo.org/records/10082633.本数据集为论文《通过金属取代与连接基功能化调控金属有机框架（Metal-Organic Framework, MOF）5的结构与电子性能》中展示的高通量计算AiiDA存档。其中，文件"*_MOF_workflows.aiida"存储了金属节点为铍（Be）、钡（Ba）、钙（Ca）、镉（Cd）、镁（Mg）、锶（Sr）及锌（Zn）的实际计算数据；后缀为"*.yaml"的文件则包含各计算工作流的配置文件。有关单质相的额外数据可从https://zenodo.org/records/10082633获取。