Gaussian cube spin channel 2 (SPIN2_CHG.cube)
Fe16N2 benchmark
Experimental alpha''-Fe16N2 (I4/mmm), a = 5.72 Å, c = 6.29 Å, Fe 4e z = 0.293, Fe 8h x = 0.243, Fe 4d, N 2a. Ferromagnetic, Tc about 810 K.
Created by route
Ground-state SCF