ATOMIC_SPECIES
Cs 1 Cs_ONCV_PBE_FR-1.0.upf upf201
Pb 1 Pb_ONCV_PBE_FR-1.0.upf upf201
I 1 I_ONCV_PBE_FR-1.1.upf upf201

NUMERICAL_ORBITAL
Cs_gga_10au_100Ry_4s2p1d.orb
Pb_gga_7au_100Ry_2s2p2d1f.orb
I_gga_7au_100Ry_2s2p2d1f.orb

LATTICE_CONSTANT
1.88972613

LATTICE_VECTORS
6.29158773173 -5.96139346257e-13 5.44227741356e-14 #latvec1
-5.9613934637e-13 6.29158773173 3.04139407466e-15 #latvec2
5.44227867363e-14 3.04121878165e-15 6.29158773173 #latvec3

ATOMIC_POSITIONS
Direct

Cs #label
0 #magnetism
1 #number of atoms
0.5  0.5  0.5  

Pb #label
0 #magnetism
1 #number of atoms
1  1  1  

I #label
0 #magnetism
3 #number of atoms
8.33458276035e-15  1.4825841766e-15  0.5  
9.23733447273e-15  0.5  1.84769927088e-14 
0.5  1  1  

NUMERICAL_DESCRIPTOR
jle.orb

