Heisenberg exchange pair couplings (1572 pairs) from TB2J
Created by route
Exchange couplings (TB2J)
TCTP-TCSP p1/4 k2 Mo-B-Mn local Orb survivor 88b592aa83 - relaxed
Cell + Ionic relaxation with Orb v3 conservative inf MPA; 0.03 eV/Å threshold; final energy = -85.3813 eV; energy change = -0.0075 eV; symmetry: Cmmm → Cmmm