10.26165/JUELICH-DATA/TMXM7D Rudin, Stefan(Institute of Energy and Climate Research (IEK-6) – Nuclear Waste Management, Forschungszentrum Jülich GmbH, 52425 Jülich, Germany)Kowalski, Piotr(Institute of Energy and Climate Research (IEK-13) –, Theory and Computation of Energy Materials, Forschungszentrum Jülich GmbH, 52425 Jülich, Germany)Klinkenberg, Martina(Institute of Energy and Climate Research (IEK-6) – Nuclear Waste Management, Forschungszentrum Jülich GmbH, 52425 Jülich, Germany)Bosbach, Dirk(Institute of Energy and Climate Research (IEK-6) – Nuclear Waste Management, Forschungszentrum Jülich GmbH, 52425 Jülich, Germany)Brandt, Felix(Institute of Energy and Climate Research (IEK-6) – Nuclear Waste Management, Forschungszentrum Jülich GmbH, 52425 Jülich, Germany) Jülich DATA 2024 The role of Ba2+ kink-site nucleation and step growth for the kinetics of anisotropic barite-(001) growth and Ra2+ kink-site nucleation for the activation energy of Ra uptake into the barite structure was investigated using atomistic modeling approaches. Ba2+ and Ra2+ kink-site nucleation processes were performed with a hybrid Density-functional theory – continuum solvation method, the last steps of further step growth via Ba2+ attachment was performed by classical Molecular dynamics simulations. This dataset contains the input and output files of all simulations performed in this study. Rudin, Stefan