Gaussian cube charge density (SPIN1_CHG.cube)
Created by route
Ground-state SCF
Fe10B4 — TCTP-TCSP p1/3 k4 Co-free variant (Co→Fe) - prerelax - relaxed
Cell + Ionic relaxation with Orb v3 conservative inf MPA; 0.03 eV/Å threshold; final energy = -114.1315 eV; energy change = -0.0946 eV; symmetry: P2/m → P2/m