The zip archive contains input geometries and relaxed geometries of Mg-Al-O clusters as well as the output of NMR simulations. All simulations were performed using Gaussian 16, using the B3LYP functional and the 6-31++G** basis set. The folders contain the following: 1. converged_structures_and_outfiles Contains the Gaussian output files (*.out) from a geometry optimization and the relaxed structures (*.xyz) 2. scripts Contains the submission scripts for the calculations: - submit_geo_opt.py: Submission script for the geometry optimization - submit_nmr.py: Submission script for the NMR calculations 3. nmr_outfiles Contains the Gaussian output files for the NMR simulations. 4. reference_structures_initial Contains the initial structures (*.xyz) that were used to calculate the reference values for the chemical shifts 5. structures_initial Contains the initial structures (*.xyz) of the Mg-Al-O clusters