Cell + Ionic relaxation with Orb v3 conservative inf MPA; 0.03 eV/Å threshold; final energy = -98.1384 eV; energy change = -0.0775 eV; symmetry: I4/mcm → I4/mcm
Cell + Ionic relaxation with Orb v3 conservative inf MPA; 0.03 eV/Å threshold; final energy = -98.1384 eV; energy change = -0.0775 eV; symmetry: I4/mcm → I4/mcm