In addition to the generated structures, 98 zinc-doped C-S-H bulk structures from Morales et al. were analyzed as well. Morales et al. studied the Si DFT predicted chemical shieldings. However, when calculating the chemical shieldings, they are calculated for each atom in the system, and therefore the Ca chemical shieldings were reported as part of the SI Each final C-S-H structure (after DFT) was visualized and inspected. For each Ca in the structure its location (site), Ca-O coordination number, average Ca-O bond distance, the calcium polyhedra volume, and the calculated chemical shielding were determined and stored in a CSV file. The cutoff distance for Ca-O was 3.15 Å. The CSV file is given as part of the SI.