Heisenberg exchange pair couplings (1676 pairs) from TB2J
Created by route
Exchange couplings (TB2J)
TCTP-TCSP Mo6B4Mn2Fe2 — Fe substitution at 2.43 Å Mn-Mn pair - relaxed
Cell + Ionic relaxation with Orb v3 conservative inf MPA; 0.03 eV/Å threshold; final energy = -129.8532 eV; energy change = -0.0164 eV; symmetry: P2/m → P2/m