ATOMIC_SPECIES
Fe  55.845  Fe.upf  

NUMERICAL_ORBITAL
Fe_gga_6au_100Ry_4s2p2d1f.orb

LATTICE_CONSTANT
1.8897261258369282

LATTICE_VECTORS
5.2 0.0 0.0
0.0 5.2 0.0
0.0 0.0 5.2

ATOMIC_POSITIONS
Cartesian

Fe
0.0
2
0.0 0.0 0.0 m 1 1 1 v 0.0 0.0 0.0 mag 1.0 0.0 0.0
2.6 2.6 2.6 m 1 1 1 v 0.0 0.0 0.0 mag 0.0 1.0 0.0
