computational_details_Fe-O_nanoparticles_VASP

The uploaded datasets contain the input and output VASP files related to the calculations of the iron-oxide nanoparticles: tetraNP (the non-functionalized tetrahedron-shaped nanoparticle), tetraNPH (the tetrahedron-shaped nanoparticle with surfaces passivated by pseudo-hydrogen atoms), truncNP (the non-functionalized truncated-tetrahedron-shaped nanoparticle) and truncNPH (the truncated-tetrahedron-shaped nanoparticle with surfaces passivated by pseudo-hydrogen atoms).