Geometries of Fe–pz Molecules Adsorbed on a CrSBr Monolayer

This dataset contains the optimized geometries of Fe–pz molecules adsorbed on a CrSBr monolayer, as used in the study: “Switchable Magnonic Crystals Based on Spin Crossover/CrSBr Heterostructures”A. Shumilin, S. Dey, D. Coltuneac, L. Stoleriu, J. J. BaldovíarXiv:2512.17003Currently under revision in Advanced Materials Description of the files:HS_POSCAR - sparse coverage, high-spin state of Fe-pzLS_POSCAR - sparse coverage, low-spin state of Fe-pzLSLSLSLS_POSCAR - dense coverage, all the molecules in low-spin stateHSHSLSLS_POSCAR - dense coverage, half of the molecules in high-spin stateHSHSHSHS_POSCAR - dense coverage, all the molecules in high-spin state