data for the manuscript 'Ab initio density functional theory study of magnesium and sulfate impurities in CaCO3 and their effects on mineral-solution equilibrium isotope fractionations' by Chirantan Pramanik and Itay Halevy

DFT and DFPT calculations output files and phonon csv files (using plane wave PBE xc-functional and the PAW pseudopotentials in Quantum ESPRESSO and DFT-B3LYP functional and Pople basis sets in Gaussian) for the manuscript 'Ab initio density functional theory study of magnesium and sulfate impurities in CaCO3 and their effects on mineral-solution equilibrium isotope fractionations' by Chirantan Pramanik and Itay Halevy. Python scripts for partition functions and stable isotope fractionation calculations are also included.