mirror of https://gitlab.com/QEF/q-e.git
172 lines
9.8 KiB
Plaintext
172 lines
9.8 KiB
Plaintext
Dynamical matrix file
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phonons of LiCoO2 at Gamma
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3 4 5 9.3705000 0.0000000 0.0000000 0.8387400 0.0000000 0.0000000
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1 'Co ' 53714.3203417642
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2 'O ' 14582.1964298742
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3 'Li ' 6325.42304039797
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1 1 0.0000000000 0.0000000000 0.0000000000
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2 2 0.0000000000 -0.0000000000 0.7382650345
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3 2 0.0000000000 -0.0000000000 2.0958909245
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4 3 0.0000000000 -0.0000000000 1.4170779795
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Dynamical Matrix in cartesian axes
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q = ( 0.000000000 0.000000000 0.000000000 )
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1 1
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0.43861896 0.00000000 -0.00000000 0.00000000 -0.00000000 0.00000000
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0.00000000 0.00000000 0.43861896 0.00000000 0.00000000 0.00000000
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-0.00000000 0.00000000 0.00000000 0.00000000 0.56152575 0.00000000
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1 2
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-0.21597317 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000
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0.00000000 0.00000000 -0.21597317 0.00000000 -0.00000000 0.00000000
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-0.00000000 0.00000000 -0.00000000 0.00000000 -0.23557232 0.00000000
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1 3
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-0.21597317 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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-0.00000000 0.00000000 -0.21597317 0.00000000 -0.00000000 0.00000000
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-0.00000000 0.00000000 -0.00000000 0.00000000 -0.23557232 0.00000000
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1 4
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-0.00897333 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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0.00000000 0.00000000 -0.00897333 0.00000000 -0.00000000 0.00000000
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0.00000000 0.00000000 -0.00000000 0.00000000 -0.08808058 0.00000000
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2 1
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-0.21597317 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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-0.00000000 0.00000000 -0.21597317 0.00000000 -0.00000000 0.00000000
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-0.00000000 0.00000000 -0.00000000 0.00000000 -0.23557232 0.00000000
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2 2
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0.24992168 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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0.00000000 0.00000000 0.24992168 0.00000000 0.00000000 0.00000000
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0.00000000 0.00000000 0.00000000 0.00000000 0.31672692 0.00000000
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2 3
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-0.02437216 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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0.00000000 0.00000000 -0.02437216 0.00000000 -0.00000000 0.00000000
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0.00000000 0.00000000 -0.00000000 0.00000000 -0.07869946 0.00000000
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2 4
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-0.00944881 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000
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0.00000000 0.00000000 -0.00944881 0.00000000 -0.00000000 0.00000000
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0.00000000 0.00000000 -0.00000000 0.00000000 0.00460637 0.00000000
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3 1
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-0.21597317 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000
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0.00000000 0.00000000 -0.21597317 0.00000000 -0.00000000 0.00000000
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-0.00000000 0.00000000 -0.00000000 0.00000000 -0.23557232 0.00000000
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3 2
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-0.02437216 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000
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0.00000000 0.00000000 -0.02437216 0.00000000 -0.00000000 0.00000000
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-0.00000000 0.00000000 -0.00000000 0.00000000 -0.07869946 0.00000000
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3 3
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0.24992168 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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0.00000000 0.00000000 0.24992168 0.00000000 0.00000000 0.00000000
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0.00000000 0.00000000 0.00000000 0.00000000 0.31672692 0.00000000
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3 4
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-0.00944881 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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-0.00000000 0.00000000 -0.00944881 0.00000000 -0.00000000 0.00000000
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-0.00000000 0.00000000 -0.00000000 0.00000000 0.00460637 0.00000000
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4 1
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-0.00897333 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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0.00000000 0.00000000 -0.00897333 0.00000000 -0.00000000 0.00000000
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0.00000000 0.00000000 -0.00000000 0.00000000 -0.08808058 0.00000000
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4 2
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-0.00944881 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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-0.00000000 0.00000000 -0.00944881 0.00000000 -0.00000000 0.00000000
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-0.00000000 0.00000000 -0.00000000 0.00000000 0.00460637 0.00000000
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4 3
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-0.00944881 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000
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0.00000000 0.00000000 -0.00944881 0.00000000 -0.00000000 0.00000000
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0.00000000 0.00000000 -0.00000000 0.00000000 0.00460637 0.00000000
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4 4
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0.02719167 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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0.00000000 0.00000000 0.02719167 0.00000000 0.00000000 0.00000000
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0.00000000 0.00000000 0.00000000 0.00000000 0.07777831 0.00000000
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Dielectric Tensor:
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7.169290505778 0.000000000000 0.000000000000
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0.000000000000 7.169290505780 0.000000000000
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0.000000000000 0.000000000000 3.999521669671
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Effective Charges E-U: Z_{alpha}{s,beta}
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atom # 1
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2.298308479101 0.000000000000 -0.000000000000
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0.000000000000 2.298308479097 -0.000000000000
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-0.000000000000 -0.000000000000 0.334263902526
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atom # 2
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-2.034884164551 0.000000000000 0.000000000000
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0.000000000000 -2.034884164553 -0.000000000000
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0.000000000000 -0.000000000000 -1.279877823594
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atom # 3
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-2.034884164551 -0.000000000000 0.000000000000
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0.000000000000 -2.034884164553 -0.000000000000
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-0.000000000000 -0.000000000000 -1.279877823594
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atom # 4
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1.130600862691 0.000000000000 0.000000000000
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0.000000000000 1.130600862690 -0.000000000000
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0.000000000000 -0.000000000000 1.676112585354
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Diagonalizing the dynamical matrix
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q = ( 0.000000000 0.000000000 0.000000000 )
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**************************************************************************
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freq ( 1) = -0.576056 [THz] = -19.215164 [cm-1]
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( -0.092034 0.000000 -0.489828 0.000000 -0.000000 0.000000 )
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( -0.091863 0.000000 -0.488919 0.000000 -0.000000 0.000000 )
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( -0.091863 0.000000 -0.488919 0.000000 -0.000000 0.000000 )
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( -0.093547 0.000000 -0.497882 0.000000 -0.000000 0.000000 )
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freq ( 2) = -0.576056 [THz] = -19.215164 [cm-1]
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( 0.489828 0.000000 -0.092034 0.000000 0.000000 0.000000 )
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( 0.488919 0.000000 -0.091863 0.000000 0.000000 0.000000 )
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( 0.488919 0.000000 -0.091863 0.000000 0.000000 0.000000 )
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( 0.497882 0.000000 -0.093547 0.000000 0.000000 0.000000 )
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freq ( 3) = 1.352787 [THz] = 45.124106 [cm-1]
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( -0.000000 0.000000 -0.000000 0.000000 0.501102 0.000000 )
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( -0.000000 0.000000 -0.000000 0.000000 0.491025 0.000000 )
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( -0.000000 0.000000 -0.000000 0.000000 0.491025 0.000000 )
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( -0.000000 0.000000 -0.000000 0.000000 0.516416 0.000000 )
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freq ( 4) = 7.056453 [THz] = 235.377923 [cm-1]
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( 0.086793 0.000000 -0.000495 0.000000 -0.000000 0.000000 )
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( 0.059101 0.000000 -0.000337 0.000000 -0.000000 0.000000 )
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( 0.059101 0.000000 -0.000337 0.000000 0.000000 0.000000 )
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( -0.992698 0.000000 0.005660 0.000000 -0.000000 0.000000 )
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freq ( 5) = 7.056453 [THz] = 235.377923 [cm-1]
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( -0.000495 0.000000 -0.086793 0.000000 0.000000 0.000000 )
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( -0.000337 0.000000 -0.059101 0.000000 0.000000 0.000000 )
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( -0.000337 0.000000 -0.059101 0.000000 0.000000 0.000000 )
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( 0.005660 0.000000 0.992698 0.000000 -0.000000 0.000000 )
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freq ( 6) = 11.573941 [THz] = 386.065113 [cm-1]
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( -0.000000 0.000000 0.000000 0.000000 0.024001 0.000000 )
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( 0.000000 0.000000 -0.000000 0.000000 0.175765 0.000000 )
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( 0.000000 0.000000 -0.000000 0.000000 0.175765 0.000000 )
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( 0.000000 0.000000 -0.000000 0.000000 -0.968317 0.000000 )
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freq ( 7) = 14.268279 [THz] = 475.938555 [cm-1]
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( -0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 )
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( -0.707107 0.000000 -0.000601 0.000000 0.000000 0.000000 )
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( 0.707107 0.000000 0.000601 0.000000 0.000000 0.000000 )
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( 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 )
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freq ( 8) = 14.268279 [THz] = 475.938555 [cm-1]
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( -0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 )
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( 0.000601 0.000000 -0.707107 0.000000 0.000000 0.000000 )
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( -0.000601 0.000000 0.707107 0.000000 -0.000000 0.000000 )
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( -0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 )
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freq ( 9) = 15.901203 [THz] = 530.407051 [cm-1]
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( -0.348652 0.000000 -0.000103 0.000000 -0.000000 0.000000 )
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( 0.660464 0.000000 0.000194 0.000000 0.000000 0.000000 )
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( 0.660464 0.000000 0.000194 0.000000 0.000000 0.000000 )
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( -0.077562 0.000000 -0.000023 0.000000 0.000000 0.000000 )
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freq ( 10) = 15.901203 [THz] = 530.407051 [cm-1]
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( -0.000103 0.000000 0.348652 0.000000 -0.000000 0.000000 )
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( 0.000194 0.000000 -0.660464 0.000000 0.000000 0.000000 )
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( 0.000194 0.000000 -0.660464 0.000000 0.000000 0.000000 )
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( -0.000023 0.000000 0.077562 0.000000 0.000000 0.000000 )
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freq ( 11) = 16.944196 [THz] = 565.197528 [cm-1]
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( -0.000000 0.000000 0.000000 0.000000 0.363968 0.000000 )
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( 0.000000 0.000000 -0.000000 0.000000 -0.589116 0.000000 )
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( 0.000000 0.000000 -0.000000 0.000000 -0.589116 0.000000 )
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( -0.000000 0.000000 0.000000 0.000000 -0.416429 0.000000 )
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freq ( 12) = 17.131539 [THz] = 571.446636 [cm-1]
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( 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 )
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( -0.000000 0.000000 0.000000 0.000000 0.707107 0.000000 )
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( 0.000000 0.000000 -0.000000 0.000000 -0.707107 0.000000 )
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( -0.000000 0.000000 -0.000000 0.000000 0.000000 0.000000 )
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**************************************************************************
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