ATOMIC_SPECIES
Mg 24.305 Mg_ONCV_PBE-1.0.upf upf201 #lable name pp_file pp_type
O  15.999 O_ONCV_PBE-1.0.upf upf201

NUMERICAL_ORBITAL
./support/Mg_gga_8au_100Ry_4s2p1d.orb
./support/O_gga_8au_100Ry_2s2p1d.orb

NUMERICAL_DESCRIPTOR
jle.orb

LATTICE_CONSTANT
1.8897259886 	# 1.8897259886 Bohr = 1.0 Angstrom

LATTICE_VECTORS
4.27957 0.00000 0.00000
0.00000 4.27957 0.00000
0.00000 0.00000 4.27957

ATOMIC_POSITIONS
Cartesian_angstrom_center_xz
Mg 
0.0 
4 
0.0 0.0 0.0 m 0 0 0 
0.0 0.5 0.5 v 0 0 0
0.5 0.0 0.5 mag 0 0 0
0.5 0.5 0.0 angle1 0

O
0.0 
4 
0.5 0.0 0.0 angle2 0
0.5 0.5 0.5 0 0 0 
0.0 0.0 0.5 0 0 0 
0.0 0.5 0.0 0 0 0
