Heisenberg exchange pair couplings (1676 pairs) from TB2J
Created by route
Exchange couplings (TB2J)
TCTP-TCSP p1/3 k4 abc1d5 scaffold — Mo6B4Mn4 converged boride variant - relaxed
Cell + Ionic relaxation with Orb v3 conservative inf MPA; 0.03 eV/Å threshold; final energy = -131.2826 eV; energy change = -0.0108 eV; symmetry: P2/m → P2/m