mirror of https://github.com/phonopy/phonopy.git
34 lines
1.0 KiB
Plaintext
34 lines
1.0 KiB
Plaintext
ATOMIC_SPECIES
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Na 22.98976928 Na_ONCV_PBE-1.0.upf
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Cl 35.453 Cl_ONCV_PBE-1.0.upf
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NUMERICAL_ORBITAL
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Na_gga_9au_100Ry_4s2p1d.orb
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Cl_gga_8au_100Ry_2s2p1d.orb
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LATTICE_CONSTANT
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1.8897261254578281
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LATTICE_VECTORS
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5.6903014761756712 0.0000000000000000 0.0000000000000000
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0.0000000000000000 5.6903014761756712 0.0000000000000000
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0.0000000000000000 0.0000000000000000 5.6903014761756712
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ATOMIC_POSITIONS
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Direct
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Na
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0.0
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4
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0.0000000000000000 0.0000000000000000 0.0000000000000000 mag 1.0 2.0 3.0
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0.0000000000000000 0.5000000000000000 0.5000000000000000 mag 1.0 2.0 3.0
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0.5000000000000000 0.0000000000000000 0.5000000000000000 mag 1.0 2.0 3.0
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0.5000000000000000 0.5000000000000000 0.0000000000000000 mag 1.0 2.0 3.0
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Cl
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0.0
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4
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0.5000000000000000 0.5000000000000000 0.5000000000000000 mag 1.0 2.0 3.0
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0.5000000000000000 0.0000000000000000 0.0000000000000000 mag 1.0 2.0 3.0
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0.0000000000000000 0.5000000000000000 0.0000000000000000 mag 1.0 2.0 3.0
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0.0000000000000000 0.0000000000000000 0.5000000000000000 mag 1.0 2.0 3.0
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