[DATASET] Crystalike - Hydrated titania nanostructures

Paper: Crystal properties without crystallinity? Influence of surface hydroxylation on the structure and properties of small TiO2 nanoparticles Citation: Nanoscale, 2023,15, 4809-4820 Description of files: Running codes Examples how run optimization calculations with FHI-aims (.in) and MD simulations with GULP (.gin) ZIP files outputs. They correspond to the output files obtained from FHI-aims calculations for two (TiO2)35 families, annealed/espherical systems and faceted ones. structures. These are the optimized structures of each family at different degree of hydroxylation