Gaussian cube charge density (SPIN1_CHG.cube)
Fe5W1B4Ni4 — TCTP-TCSP p1/3 k4 Co-free variant (Co→Ni) - prerelax - relaxed
Cell + Ionic relaxation with Orb v3 conservative inf MPA; 0.03 eV/Å threshold; final energy = -107.2385 eV; energy change = -0.0353 eV; symmetry: Pm → Pm
Created by route
Ground-state SCF