Effect of spin ordering on structure and structural transitions in the (MnS)6 magic cluster

► Spin ordering was investigated in (MnS)6 via density functional-based calculations. ► Antiferromagnetic energy benefit in Mn6S6 isomers correlates with Mn↑-Mn↓ distances. ► AFM-like spin ordering yields magnetostriction of 0.12 ± 0.06 Å over FM ordering. ► The barrier to interconversion between lowest lying tube and cube isomers is small. ► Increased entropy in (MnS)6 premelted dynamics may raise its melting temperature.