This folder contains data on MOPs (metal organic polyhedra) and their respective CBUs (chemcial building units).

GBU_geometries.zip contains xyz geometries of CBUs. These geometries are obtained by molecular
modelling or they are obtained as fragments of crystallographic structures. 

MOPs.zip contains xyz geometries of MOPs. The name of the .xyz files is based on the CCDC number of the particular MOPs.
The MOPs xyz files were obtained by extraction of the main crystallographic model from the CCDC cif files.
Geometry files that instead of ccdc number have initials AK in the name are obtained through 
molecular modelling.

MOPs.csv and CBUs.csv files are obtained by following the Chem. Soc. Rev., 2021,50, 528-555 and accessing the primary literature. 

To have the data on the KG, the data in the MOPs.csv, CBUs.csv and the CBU-xyz data is stepwise converted into owl files with the help of the 
ChemAboxWriters. The data from the last conversion is documented in final_aboxes.zip.