mirror of https://github.com/phonopy/phonopy.git
24 lines
310 B
Plaintext
24 lines
310 B
Plaintext
ATOMIC_SPECIES
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Al 26.982 Al.PD04.PBE.UPF
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NUMERICAL_ORBITAL
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Al_gga_10au_100Ry_3s3p2d.orb
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LATTICE_CONSTANT
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1.8897261254578281
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LATTICE_VECTORS
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4.04495 0.0 0.0
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0.0 4.04495 0.0
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0.0 0.0 4.04495
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ATOMIC_POSITIONS
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Direct
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Al
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0.0
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4
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0.00 0.00 0.00 1 1 1
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0.50 0.50 0.00 1 1 1
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0.50 0.00 0.50 1 1 1
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0.00 0.50 0.50 1 1 1
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