mirror of https://github.com/phonopy/phonopy.git
64 lines
1.4 KiB
Plaintext
64 lines
1.4 KiB
Plaintext
11 5
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0 0 5 2.0 1.0
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4098.2003908 -.58535911879E-02
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616.49374031 -.43647161872E-01
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139.96644001 -.19431465884
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39.073441051 -.48685065731
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11.929847205 -.41881705137
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0 0 3 2.0 1.0
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20.659966030 .85949689854E-01
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1.9838860978 -.56359144041
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.64836323942 -.51954009048
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0 0 1 1.0 1.0
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0.32 1.0000000000
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0 1 1 0.0 1.0
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0.16 1.0 1.0
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0 2 5 6.0 1.0
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75.401862017 .154353625324E-01
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17.274818978 .997382931840E-01
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5.1842347425 .312095939659
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1.6601211973 .492956748074
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.51232528958 .324203983180
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17 7
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0 0 5 2.0 1.0
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10449.827566 0.19708362484E-02
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1571.7365221 0.14754727977E-01
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357.12065523 0.66679112875E-01
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100.25185935 0.17228924084
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30.812727554 0.15883786100
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0 0 3 2.0 1.0
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51.923789434 -0.10009298909
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5.7045760975 0.60841752753
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2.3508376809 0.54352153355
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0 0 1 2.0 1.0
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0.49731621872 1.0000000000
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0 1 1 0.0 1.0
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0.21000000000 1.0 1.0
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0 2 5 6.0 1.0
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307.66790569 -0.87801484118E-02
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72.102015515 -0.63563355471E-01
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22.532680262 -0.24016428276
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7.8991765444 -0.47798866557
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2.8767268321 -0.38515850005
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0 2 1 5.0 1.0
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0.77358997479 1.0000000000
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0 3 1 0.0 1.0
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0.65000000000 1.0000000000
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99 0
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END
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DFT
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PBE0
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END
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SHRINK
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1 1
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TOLINTEG
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8 8 8 8 16
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MAXCYCLE
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60
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FMIXING
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80
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EXCHSIZE
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30000000
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BIPOSIZE
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30000000
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