molybdenum and sulfur incorporation as oxyanion substitutional impurities in calcium carbonate minerals: density functional theory data

Provided here are density functional theory research datasets generated using the Vienna Ab Initio Simulation Package. Data relates to publication in Chemical Geology, entitled, Molybdenum and sulfur incorporation as oxyanion substitutional impurities in calcium carbonate minerals: A computational investigation. By Scott D Midgley, James O Taylor, Dominik Fleitmann, Ricardo Grau-Crespo. 

We include here final geometries in .cif format, as well as full OUTCAR files generated in VASP. Using this file, readers can access all details of the DFT simulations reported.