mirror of https://github.com/phonopy/phonopy.git
53 lines
891 B
Plaintext
53 lines
891 B
Plaintext
ATOMIC_SPECIES
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Al 26.9815386 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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1.0
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LATTICE_VECTORS
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15.287695382341283 0.0 0.0
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0.0 15.287695382341283 0.0
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0.0 0.0 15.287695382341283
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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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32
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0.0013082416610094069 0.0 0.0 1 1 1
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0.5 0.0 0.0 1 1 1
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0.0 0.5 0.0 1 1 1
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0.5 0.5 0.0 1 1 1
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0.0 0.0 0.5 1 1 1
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0.5 0.0 0.5 1 1 1
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0.0 0.5 0.5 1 1 1
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0.5 0.5 0.5 1 1 1
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0.25 0.25 0.0 1 1 1
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0.75 0.25 0.0 1 1 1
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0.25 0.75 0.0 1 1 1
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0.75 0.75 0.0 1 1 1
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0.25 0.25 0.5 1 1 1
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0.75 0.25 0.5 1 1 1
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0.25 0.75 0.5 1 1 1
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0.75 0.75 0.5 1 1 1
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0.25 0.0 0.25 1 1 1
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0.75 0.0 0.25 1 1 1
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0.25 0.5 0.25 1 1 1
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0.75 0.5 0.25 1 1 1
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0.25 0.0 0.75 1 1 1
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0.75 0.0 0.75 1 1 1
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0.25 0.5 0.75 1 1 1
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0.75 0.5 0.75 1 1 1
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0.0 0.25 0.25 1 1 1
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0.5 0.25 0.25 1 1 1
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0.0 0.75 0.25 1 1 1
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0.5 0.75 0.25 1 1 1
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0.0 0.25 0.75 1 1 1
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0.5 0.25 0.75 1 1 1
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0.0 0.75 0.75 1 1 1
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0.5 0.75 0.75 1 1 1
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