10.26165/JUELICH-DATA/7H8VDFRudin, StefanStefanRudinInstitute of Energy and Climate Research (IEK-6) – Nuclear Waste Management, Forschungszentrum Jülich GmbH, 52425 Jülich, GermanyKowalski, PiotrPiotrKowalskiInstitute of Energy and Climate Research (IEK-13) –, Theory and Computation of Energy Materials, Forschungszentrum Jülich GmbH, 52425 Jülich, GermanyKlinkenberg, MartinaMartinaKlinkenbergInstitute of Energy and Climate Research (IEK-6) – Nuclear Waste Management, Forschungszentrum Jülich GmbH, 52425 Jülich, GermanyBornhake, ThomasThomasBornhakeInstitute of Energy and Climate Research (IEK-13) –, Theory and Computation of Energy Materials, Forschungszentrum Jülich GmbH, 52425 Jülich, GermanyBosbach, DirkDirkBosbachInstitute of Energy and Climate Research (IEK-6) – Nuclear Waste Management, Forschungszentrum Jülich GmbH, 52425 Jülich, GermanyBrandt, FelixFelixBrandtInstitute of Energy and Climate Research (IEK-6) – Nuclear Waste Management, Forschungszentrum Jülich GmbH, 52425 Jülich, GermanyJülich DATA2023Earth and Environmental SciencesRudin, StefanStefanRudin2023-06-222023-11-21874687464499450845064505874087441721317216449845055473548010686106898745874313953139498736874117213172167897789726045010805716186036462379272604511080611616684739075147104739075178978913197778977897197719771977197719771977197719771977197719774336text/plaintext/plaintext/plaintext/plaintext/plaintext/plaintext/plaintext/plaintext/plaintext/plaintext/plaintext/plaintext/plaintext/plaintext/plaintext/plaintext/plaintext/plaintext/plaintext/plaintext/plaintext/plaintext/plaintext/plaintext/plaintext/plainchemical/x-xyztext/plaintext/plainchemical/x-xyztext/plainchemical/x-xyztext/plaintext/plainapplication/octet-streamtext/plainapplication/octet-streamtext/plaintext/plaintext/plaintext/plaintext/plaintext/plaintext/plaintext/plaintext/plaintext/plaintext/plaintext/plaintext/plaintext/plaintext/plaintext/plaintext/plain2.0The 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.German Federal Ministry of Education and Reasearch (BMBF)02NUK056B