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