Effect of Mg and sulfate lattice impurities on carbonate - solution C and O isotope fractionation: A DFT study by Chirantan Pramanik and Itay Halevy

DFT and DFPT calculations input and output files and phonon CSV files (using plane wave PBE xc-functional and the PAW pseudopotentials in Quantum ESPRESSO) for the manuscript 'The effects of magnesium and sulfate impurities on the fractionation of carbon and oxygen isotopes between CaCO3 minerals and aqueous solution: A DFT study' by Chirantan Pramanik and Itay Halevy. Python scripts for all the plots presented in the manuscript, including partition functions and stable isotope fractionation calculations, are included.