Simulation data for: Simulation of crystal growth by an innovative hybrid DFT-continuum solvation approach: Kink-site formation on barite (001)doi:10.26165/JUELICH-DATA/7H8VDFJülich DATA2023-07-032Rudin, Stefan; Kowalski, Piotr; Klinkenberg, Martina; Bornhake, Thomas; Bosbach, Dirk; Brandt, Felix, 2023, "Simulation data for: Simulation of crystal growth by an innovative hybrid DFT-continuum solvation approach: Kink-site formation on barite (001)", https://doi.org/10.26165/JUELICH-DATA/7H8VDF, Jülich DATA, V2Simulation data for: Simulation of crystal growth by an innovative hybrid DFT-continuum solvation approach: Kink-site formation on barite (001)doi:10.26165/JUELICH-DATA/7H8VDFRudin, StefanKowalski, PiotrKlinkenberg, MartinaBornhake, ThomasBosbach, DirkBrandt, Felix02NUK056BJülich DATARudin, StefanRudin, Stefan2023-06-22Earth and Environmental SciencesThe 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.001-10_layers-SSCS.txtSimulation data of the relaxation of the barite (001) surface, 10 Ba-layers slab with implicit water.text/plain001-10-layers-vac.txtSimulation data of the relaxation of the barite (001) surface, 10 Ba-layers slab in vacuum.text/plain001-SSCS.txtSimulation data of the relaxation of the barite (001) surface with implicit water.text/plain001.txtSimulation data of the relaxation of the barite (001) surface in vacuum.text/plain010-SSCS.txtSimulation data of the relaxation of the barite (010) surface with implicit water.text/plain010.txtSimulation data of the relaxation of the barite (010) surface in vacuum.text/plain011-SSCS.txtSimulation data of the relaxation of the barite (011) surface with implicit water.text/plain011.txtSimulation data of the relaxation of the barite (011) surface in vacuum.text/plain012-SSCS.txtSimulation data of the relaxation of the barite (012) surface with implicit water.text/plain012.txtSimulation data of the relaxation of the barite (012) surface in vacuum.text/plain100-SSCS.txtSimulation data of the relaxation of the barite (100) surface with implicit water.text/plain100.txtSimulation data of the relaxation of the barite (100) surface in vacuum.text/plain101-SSCS.txtSimulation data of the relaxation of the barite (101) surface with implicit water.text/plain101.txtSimulation data of the relaxation of the barite (101) surface in vacuum.text/plain201-SSCS.txtSimulation data of the relaxation of the barite (201) surface with implicit water.text/plain201.txtSimulation data of the relaxation of the barite (201) surface in vacuum.text/plain210-5_layers-SSCS.txtSimulation data of the relaxation of the barite (210) surface, 5 Ba-layers slab with implicit water.text/plain210-5_layers-vacuum.txtSimulation data of the relaxation of the barite (210) surface, 5 Ba-layers slab in vacuum.text/plain210-8-layers-SSCS.txtSimulation data of the relaxation of the barite (210) surface, 8 Ba-layers slab with implicit water.text/plain210-8_layers-vacuum.txtSimulation data of the relaxation of the barite (210) surface, 8 Ba-layers slab in vacuum.text/plain210-SSCS.txtSimulation data of the relaxation of the barite (210) surface with implicit water.text/plain210.txtSimulation data of the relaxation of the barite (210) surface in vacuum.text/plain211-SSCS.txtSimulation data of the relaxation of the barite (211) surface with implicit water.text/plain211.txtSimulation data of the relaxation of the barite (211) surface in vacuum.text/plainacute-high.txtSimulation data of the Ba2+-inner-sphere complex configuration at the high position of the acute [120] step on the (001) surface with implicit water.text/plainacute-low.txtSimulation data of the Ba2+-inner-sphere complex configuration at the low position of the acute [120] step on the (001) surface with implicit water.text/plainBa2+-Attachment-path-alpha-1-255-Movie.xyzSimulation of the Ba2+ attachment to the stepped barite (001) surface with implicit water, alpha = 1.255: complete Ba2+ attachment process as a sequence of the simulated intermediate structures.chemical/x-xyzBa2+-Attachment-path-alpha-1-255-Part-1.txtSimulation of the Ba2+ attachment to the stepped barite (001) surface with implicit water, alpha = 1.255, Part 1: Completely dissolved Ba2+ ion – inner-sphere complex.text/plainBa2+-attachment-path-alpha-1-255-Part-2.txtSimulation of the Ba2+ attachment to the stepped barite (001) surface with implicit water, alpha = 1.255, Part 2: inner-sphere complex – complete attachment of the Ba2+ ion.text/plainBa2+-attachment-path-alpha-1-27-alternate-Movie.xyzSimulation of the Ba2+ attachment to the stepped barite (001) surface with implicit water, alpha = 1.27: alternative path of Ba2+ attachment from the completely dissolved Ba2+ ion to the inner-sphere complex as a sequence of the simulated intermediate structures.chemical/x-xyzBa2+-attachment-path-alpha-1-27-alternate.txtSimulation of the Ba2+ attachment to the stepped barite (001) surface with implicit water, alpha = 1.27, alternative path from Completely dissolved Ba2+ ion to the inner-sphere complex.text/plainBa2+-attachment-path-alpha-1-27-Movie.xyzSimulation of the Ba2+ attachment to the stepped barite (001) surface with implicit water, alpha = 1.27: complete Ba2+ attachment process as a sequence of the simulated intermediate structures.chemical/x-xyzBa2+-attachment-path-alpha-1-27-Part-1.txtSimulation of the Ba2+ attachment to the stepped barite (001) surface with implicit water, alpha = 1.27, Part 1: Completely dissolved Ba2+ ion – inner-sphere complex.text/plainBa2+-attachment-path-alpha-1-27-Part-2.txtSimulation of the Ba2+ attachment to the stepped barite (001) surface with implicit water, alpha = 1.27, Part 2: inner-sphere complex – complete attachment of the Ba2+ ion.text/plainBidentate-Filling_threshold_8-25D-1-not-converged-INPUT-polarization_density.cubeSimulation data of the hydrated barite surface and the hydration of Ba2+ ions of the bidentate structure with two bonds to two sulfates, filling-threshold = 8.25D-1, input-structure - not converged.application/octet-streamBidentate-Filling_threshold_8-25D-1-not-converged-INPUT.txtSimulation data of the Ba2+-bidentate structure with two bonds to two sulfates with implicit water, filling-threshold = 8.25D-1, input-structure - not converged.text/plainBidentate-Filling_threshold_9-5D-1-polarization_density.cubeSimulation data of the hydrated barite surface and the hydration of Ba2+ ions of the bidentate structure with two bonds to two sulfates, filling-threshold = 9.5D-1.application/octet-streamBidentate-Filling_threshold_9-5D-1.txtSimulation data of the Ba2+-bidentate structure with two bonds to two sulfates with implicit water, filling-threshold = 9.5D-1.text/plainBidentate-SSCS_and_explicit_water-not-completely-converged.txtSimulation data of bidentate structure with two bonds to two sulfates – the first hydration shell of the attaching Ba2+ simulated with explicit water, other water simulated implicitly, filling-threshold = 8.25D-1 – not fully converged.text/plainLDA-200-444.txtSimulation data of the barite unit cell relaxation with Exchange-correlation functional: LDA, Cutoff energy (ecutwfc): 200, k-points: 444text/plainobtuse-high.txtSimulation data of the Ba2+-inner-sphere complex configuration at the high position of the obtuse [120] step on the (001) surface with implicit water.text/plainobtuse-low.txtSimulation data of the Ba2+-inner-sphere complex configuration at the low position of the obtuse [120] step on the (001) surface with implicit water.text/plainpbe-200-444.txtSimulation data of the barite unit cell relaxation with Exchange-correlation functional: pbe, Cutoff energy (ecutwfc): 200, k-points: 444text/plainpbe-50-334.txtSimulation data of the barite unit cell relaxation with Exchange-correlation functional: pbe, Cutoff energy (ecutwfc): 50, k-points: 334text/plainpbesol-100-444.txtSimulation data of the barite unit cell relaxation with Exchange-correlation functional: pbesol, Cutoff energy (ecutwfc): 100, k-points: 444text/plainpbesol-200-222.txtSimulation data of the barite unit cell relaxation with Exchange-correlation functional: pbesol, Cutoff energy (ecutwfc): 200, k-points: 222text/plainpbesol-200-333.txtSimulation data of the barite unit cell relaxation with Exchange-correlation functional: pbesol, Cutoff energy (ecutwfc): 200, k-points: 333text/plainpbesol-200-444.txtSimulation data of the barite unit cell relaxation with Exchange-correlation functional: pbesol, Cutoff energy (ecutwfc): 200, k-points: 444text/plainpbesol-200-666.txtSimulation data of the barite unit cell relaxation with Exchange-correlation functional: pbesol, Cutoff energy (ecutwfc): 200, k-points: 666text/plainpbesol-20-444.txtSimulation data of the barite unit cell relaxation with Exchange-correlation functional: pbesol, Cutoff energy (ecutwfc): 20, k-points: 444text/plainpbesol-400-444.txtSimulation data of the barite unit cell relaxation with Exchange-correlation functional: pbesol, Cutoff energy (ecutwfc): 400, k-points: 444text/plainpbesol-50-334.txtSimulation data of the barite unit cell relaxation with Exchange-correlation functional: pbesol, Cutoff energy (ecutwfc): 50, k-points: 334text/plainpbesol-50-444.txtSimulation data of the barite unit cell relaxation with Exchange-correlation functional: pbesol, Cutoff energy (ecutwfc):50, k-points: 444text/plainread_me-1.txttext/plain