Heisenberg exchange pair couplings (13490 pairs) from TB2J
TCTP-TCSP p1/3 k4 abc1d5 scaffold — Fe6B4Ni4 magnet-directed variant - relaxed
Cell + Ionic relaxation with Orb v3 conservative inf MPA; 0.03 eV/Å threshold; final energy = -102.9949 eV; energy change = -0.0146 eV; symmetry: P2/m → P2/m
Created by route
Exchange couplings (TB2J)