This dataset contains results from Grand Canonical Monte Carlo (GCMC) Simulation (data/isotherms_sim/) and experiment (data/isotherms/exp). All Data is presented in a jupyter notebook and for a fast overview without executing the notebook also as pdf-file.Furthermore the dataset contains the modified cif files of COF LZU-1, including partial charges obtained with DDEC method (data/cif/). Force field (data/forcefield/) and input files for raspa-code (data/input_files/) are also available. Results from simulations of material properties e.g. specific surface area can be found in data/material_properties/ and pore size distributions from raspa simulations are listed in data/output_psd/. The folder 'progs' simply contains functions to make the jupyter-notebook clearer.We recommend viewing the data by choosing the option "Tree".