10.26165/JUELICH-DATA/7H8VDF 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)Bornhake, Thomas(Institute of Energy and Climate Research (IEK-13) –, Theory and Computation of Energy Materials, 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 2023 The ability of a hybrid density functional theory (DFT)-continuum solvation approach was tested to simulate processes relevant to sorption and crystal growth at the solid-water interface with the highest possible accuracy. The focus was on studying the nucleation of Ba2+ kinks at the (001) surface, which is relevant to barite growth. This dataset contains the relaxed structures including their final energy of all simulations performed to test and verify the method. Rudin, Stefan