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.