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34 lines (28 loc) · 1.04 KB
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ATOMIC_SPECIES
Ga 69.7230 Ga.upf upf201
As 74.9216 As.PD04.PBE.UPF upf201
NUMERICAL_ORBITAL
Ga_gga_7au_100Ry_2s2p2d1f.orb
As_gga_8au_100Ry_2s2p1d.orb
LATTICE_CONSTANT
1.8897160000
LATTICE_VECTORS
5.7532858910 -0.0000000000 0.0000000000
-0.0000000000 5.7532858910 -0.0000000000
0.0000000000 -0.0000000000 5.7532858910
ATOMIC_POSITIONS
Direct
Ga #label
0.0000 #magnetism
4 #number of atoms
0.0000000001 1.0000000000 0.0000000001 m 1 1 1
0.0000000001 0.5000000000 0.5000000001 m 1 1 1
0.5000000001 1.0000000000 0.5000000001 m 1 1 1
0.5000000001 0.5000000000 0.0000000001 m 1 1 1
As #label
0.0000 #magnetism
4 #number of atoms
0.2499999999 0.2500000000 0.2499999999 m 1 1 1
0.2499999999 0.7500000000 0.7499999999 m 1 1 1
0.7499999999 0.2500000000 0.7499999999 m 1 1 1
0.7499999999 0.7500000000 0.2499999999 m 1 1 1