Heisenberg exchange pair couplings (1572 pairs) from TB2J
Created by route
Exchange couplings (TB2J)
Fe3(BMo2)2 - full Fe substitution - relaxed
Cell + Ionic relaxation with Orb v3 conservative inf MPA; 0.03 eV/Å threshold; final energy = -82.8970 eV; energy change = -0.0042 eV; symmetry: Cmmm → Cmmm