Data for "Tuning Structural and Electronic Properties of Metal-Organic Framework 5 by Metal Substitution and Linker Functionalization"
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https://zenodo.org/record/10624824
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资源简介：
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.
创建时间：
2024-02-06
