This set of calculations includes the enumeration of all symmetrically distinct adsorption sites for the single atom species H, C, N , O, and S. Of the considered bulks, there are 4 unique sites for A1 (111), 9 for L1 2 (111), and 10 for L1 0 (101). Due to the large size of the file which stores the generated graphs and 3D positions of these slab prototypes, this data is not explicitly provided. Instead, the script used to generate this information is given in the SI file so that they can be easily reproduced.