Mineral-solution equilibrium isotope fractionations of Mg, S and Ca in carbonate - 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 'First-principle study of mineral-solution equilibrium isotope fractionations of magnesium, sulfate and calcium in CaCO3' 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.