Gaussian cube charge density (SPIN1_CHG.cube)
Created by route
Ground-state SCF
TCTP-TCSP p1/3 k4 abc1d5 scaffold — Cr6B4Mn4 magnet-directed variant - relaxed
Cell + Ionic relaxation with Orb v3 conservative inf MPA; 0.03 eV/Å threshold; final energy = -124.5782 eV; energy change = -0.0478 eV; symmetry: P2/m → P2/m