ATOMIC_SPECIES
As 1   As_dojo_nsoc.upf  upf201
Ga 1   Ga_dojo_nsoc.upf  upf201

LATTICE_CONSTANT
5.3 // add lattice constant, 10.58 ang

NUMERICAL_ORBITAL
As_dojo.orb
Ga_dojo.orb

LATTICE_VECTORS
1 0 0
0 1 0
0 0 1

ATOMIC_POSITIONS
Direct //Cartesian or Direct coordinate.

As
0
1
0.2500000          0.2500000          0.25000000     0 0 0

Ga              //Element Label
0
1              //number of atom
0.00000          0.00000          0.000000     0 0 0
