mirror of https://gitlab.com/QEF/q-e.git
537 lines
27 KiB
Plaintext
537 lines
27 KiB
Plaintext
Dynamical matrix file
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2 2 2 10.5000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
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1 'Al ' 24590.765652728711
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2 'As ' 68285.402620549852
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1 1 0.0000000000 0.0000000000 0.0000000000
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2 2 0.2500000000 0.2500000000 0.2500000000
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Dynamical Matrix in cartesian axes
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q = ( 0.750000000 -0.250000000 0.750000000 )
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1 1
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0.20172260 -0.00000000 -0.01029522 -0.01350183 0.00836169 -0.00000000
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-0.01029522 0.01350183 0.27611463 -0.00000000 -0.01029522 0.01350183
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0.00836169 -0.00000000 -0.01029522 -0.01350183 0.20172260 -0.00000000
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1 2
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-0.05021969 0.04953926 -0.03454641 0.04728112 -0.03788151 -0.12273859
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-0.03887175 0.03771120 -0.06095598 0.06131544 -0.03887175 0.03771120
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-0.03788151 -0.12273859 -0.03454641 0.04728112 -0.05021969 0.04953926
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2 1
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-0.05021969 -0.04953926 -0.03887175 -0.03771120 -0.03788151 0.12273859
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-0.03454641 -0.04728112 -0.06095598 -0.06131544 -0.03454641 -0.04728112
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-0.03788151 0.12273859 -0.03887175 -0.03771120 -0.05021969 -0.04953926
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2 2
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0.22673147 0.00000000 -0.00967224 -0.01147922 0.01556239 0.00000000
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-0.00967224 0.01147922 0.25737172 0.00000000 -0.00967224 0.01147922
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0.01556239 0.00000000 -0.00967224 -0.01147922 0.22673147 0.00000000
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Dynamical Matrix in cartesian axes
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q = ( -0.750000000 0.250000000 -0.750000000 )
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1 1
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0.20172260 0.00000000 -0.01029522 0.01350183 0.00836169 0.00000000
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-0.01029522 -0.01350183 0.27611463 0.00000000 -0.01029522 -0.01350183
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0.00836169 0.00000000 -0.01029522 0.01350183 0.20172260 0.00000000
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1 2
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-0.05021969 -0.04953926 -0.03454641 -0.04728112 -0.03788151 0.12273859
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-0.03887175 -0.03771120 -0.06095598 -0.06131544 -0.03887175 -0.03771120
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-0.03788151 0.12273859 -0.03454641 -0.04728112 -0.05021969 -0.04953926
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2 1
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-0.05021969 0.04953926 -0.03887175 0.03771120 -0.03788151 -0.12273859
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-0.03454641 0.04728112 -0.06095598 0.06131544 -0.03454641 0.04728112
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-0.03788151 -0.12273859 -0.03887175 0.03771120 -0.05021969 0.04953926
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2 2
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0.22673147 -0.00000000 -0.00967224 0.01147922 0.01556239 -0.00000000
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-0.00967224 -0.01147922 0.25737172 -0.00000000 -0.00967224 -0.01147922
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0.01556239 -0.00000000 -0.00967224 0.01147922 0.22673147 -0.00000000
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Dynamical Matrix in cartesian axes
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q = ( -0.750000000 -0.250000000 -0.750000000 )
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1 1
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0.20172260 0.00000000 0.01029522 0.01350183 0.00836169 0.00000000
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0.01029522 -0.01350183 0.27611463 0.00000000 0.01029522 -0.01350183
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0.00836169 0.00000000 0.01029522 0.01350183 0.20172260 0.00000000
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1 2
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0.04953926 0.05021969 -0.04728112 -0.03454641 -0.12273859 0.03788151
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-0.03771120 -0.03887175 0.06131544 0.06095598 -0.03771120 -0.03887175
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-0.12273859 0.03788151 -0.04728112 -0.03454641 0.04953926 0.05021969
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2 1
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0.04953926 -0.05021969 -0.03771120 0.03887175 -0.12273859 -0.03788151
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-0.04728112 0.03454641 0.06131544 -0.06095598 -0.04728112 0.03454641
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-0.12273859 -0.03788151 -0.03771120 0.03887175 0.04953926 -0.05021969
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2 2
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0.22673147 -0.00000000 0.00967224 0.01147922 0.01556239 -0.00000000
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0.00967224 -0.01147922 0.25737172 -0.00000000 0.00967224 -0.01147922
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0.01556239 -0.00000000 0.00967224 0.01147922 0.22673147 -0.00000000
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Dynamical Matrix in cartesian axes
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q = ( 0.750000000 0.250000000 0.750000000 )
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1 1
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0.20172260 -0.00000000 0.01029522 -0.01350183 0.00836169 -0.00000000
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0.01029522 0.01350183 0.27611463 -0.00000000 0.01029522 0.01350183
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0.00836169 -0.00000000 0.01029522 -0.01350183 0.20172260 -0.00000000
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1 2
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0.04953926 -0.05021969 -0.04728112 0.03454641 -0.12273859 -0.03788151
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-0.03771120 0.03887175 0.06131544 -0.06095598 -0.03771120 0.03887175
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-0.12273859 -0.03788151 -0.04728112 0.03454641 0.04953926 -0.05021969
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2 1
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0.04953926 0.05021969 -0.03771120 -0.03887175 -0.12273859 0.03788151
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-0.04728112 -0.03454641 0.06131544 0.06095598 -0.04728112 -0.03454641
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-0.12273859 0.03788151 -0.03771120 -0.03887175 0.04953926 0.05021969
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2 2
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0.22673147 0.00000000 0.00967224 -0.01147922 0.01556239 0.00000000
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0.00967224 0.01147922 0.25737172 0.00000000 0.00967224 0.01147922
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0.01556239 0.00000000 0.00967224 -0.01147922 0.22673147 0.00000000
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Dynamical Matrix in cartesian axes
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q = ( 0.750000000 -0.750000000 0.250000000 )
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1 1
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0.20172260 -0.00000000 -0.00836169 0.00000000 0.01029522 0.01350183
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-0.00836169 0.00000000 0.20172260 -0.00000000 -0.01029522 -0.01350183
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0.01029522 -0.01350183 -0.01029522 0.01350183 0.27611463 -0.00000000
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1 2
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-0.04953926 -0.05021969 -0.12273859 0.03788151 0.04728112 0.03454641
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-0.12273859 0.03788151 -0.04953926 -0.05021969 -0.04728112 -0.03454641
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0.03771120 0.03887175 -0.03771120 -0.03887175 -0.06131544 -0.06095598
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2 1
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-0.04953926 0.05021969 -0.12273859 -0.03788151 0.03771120 -0.03887175
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-0.12273859 -0.03788151 -0.04953926 0.05021969 -0.03771120 0.03887175
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0.04728112 -0.03454641 -0.04728112 0.03454641 -0.06131544 0.06095598
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2 2
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0.22673147 0.00000000 -0.01556239 -0.00000000 0.00967224 0.01147922
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-0.01556239 -0.00000000 0.22673147 0.00000000 -0.00967224 -0.01147922
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0.00967224 -0.01147922 -0.00967224 0.01147922 0.25737172 0.00000000
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Dynamical Matrix in cartesian axes
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q = ( -0.750000000 0.750000000 -0.250000000 )
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1 1
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0.20172260 0.00000000 -0.00836169 -0.00000000 0.01029522 -0.01350183
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-0.00836169 -0.00000000 0.20172260 0.00000000 -0.01029522 0.01350183
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0.01029522 0.01350183 -0.01029522 -0.01350183 0.27611463 0.00000000
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1 2
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-0.04953926 0.05021969 -0.12273859 -0.03788151 0.04728112 -0.03454641
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-0.12273859 -0.03788151 -0.04953926 0.05021969 -0.04728112 0.03454641
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0.03771120 -0.03887175 -0.03771120 0.03887175 -0.06131544 0.06095598
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2 1
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-0.04953926 -0.05021969 -0.12273859 0.03788151 0.03771120 0.03887175
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-0.12273859 0.03788151 -0.04953926 -0.05021969 -0.03771120 -0.03887175
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0.04728112 0.03454641 -0.04728112 -0.03454641 -0.06131544 -0.06095598
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2 2
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0.22673147 -0.00000000 -0.01556239 0.00000000 0.00967224 -0.01147922
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-0.01556239 0.00000000 0.22673147 -0.00000000 -0.00967224 0.01147922
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0.00967224 0.01147922 -0.00967224 -0.01147922 0.25737172 -0.00000000
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Dynamical Matrix in cartesian axes
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q = ( -0.750000000 0.250000000 0.750000000 )
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1 1
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0.20172260 0.00000000 -0.01029522 -0.01350183 -0.00836169 0.00000000
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-0.01029522 0.01350183 0.27611463 -0.00000000 0.01029522 -0.01350183
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-0.00836169 0.00000000 0.01029522 0.01350183 0.20172260 0.00000000
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1 2
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-0.04953926 -0.05021969 -0.04728112 -0.03454641 -0.12273859 0.03788151
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-0.03771120 -0.03887175 -0.06131544 -0.06095598 0.03771120 0.03887175
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-0.12273859 0.03788151 0.04728112 0.03454641 -0.04953926 -0.05021969
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2 1
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-0.04953926 0.05021969 -0.03771120 0.03887175 -0.12273859 -0.03788151
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-0.04728112 0.03454641 -0.06131544 0.06095598 0.04728112 -0.03454641
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-0.12273859 -0.03788151 0.03771120 -0.03887175 -0.04953926 0.05021969
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2 2
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0.22673147 0.00000000 -0.00967224 -0.01147922 -0.01556239 0.00000000
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-0.00967224 0.01147922 0.25737172 0.00000000 0.00967224 -0.01147922
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-0.01556239 0.00000000 0.00967224 0.01147922 0.22673147 0.00000000
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Dynamical Matrix in cartesian axes
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q = ( 0.750000000 -0.250000000 -0.750000000 )
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1 1
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0.20172260 -0.00000000 -0.01029522 0.01350183 -0.00836169 -0.00000000
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-0.01029522 -0.01350183 0.27611463 0.00000000 0.01029522 0.01350183
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-0.00836169 -0.00000000 0.01029522 -0.01350183 0.20172260 -0.00000000
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1 2
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-0.04953926 0.05021969 -0.04728112 0.03454641 -0.12273859 -0.03788151
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-0.03771120 0.03887175 -0.06131544 0.06095598 0.03771120 -0.03887175
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-0.12273859 -0.03788151 0.04728112 -0.03454641 -0.04953926 0.05021969
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2 1
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-0.04953926 -0.05021969 -0.03771120 -0.03887175 -0.12273859 0.03788151
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-0.04728112 -0.03454641 -0.06131544 -0.06095598 0.04728112 0.03454641
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-0.12273859 0.03788151 0.03771120 0.03887175 -0.04953926 -0.05021969
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2 2
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0.22673147 -0.00000000 -0.00967224 0.01147922 -0.01556239 -0.00000000
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-0.00967224 -0.01147922 0.25737172 -0.00000000 0.00967224 0.01147922
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-0.01556239 -0.00000000 0.00967224 -0.01147922 0.22673147 -0.00000000
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Dynamical Matrix in cartesian axes
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q = ( 0.750000000 0.250000000 -0.750000000 )
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1 1
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0.20172260 0.00000000 0.01029522 0.01350183 -0.00836169 0.00000000
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0.01029522 -0.01350183 0.27611463 0.00000000 -0.01029522 0.01350183
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-0.00836169 0.00000000 -0.01029522 -0.01350183 0.20172260 0.00000000
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1 2
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-0.04953926 -0.05021969 0.04728112 0.03454641 -0.12273859 0.03788151
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0.03771120 0.03887175 -0.06131544 -0.06095598 -0.03771120 -0.03887175
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-0.12273859 0.03788151 -0.04728112 -0.03454641 -0.04953926 -0.05021969
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2 1
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-0.04953926 0.05021969 0.03771120 -0.03887175 -0.12273859 -0.03788151
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0.04728112 -0.03454641 -0.06131544 0.06095598 -0.04728112 0.03454641
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-0.12273859 -0.03788151 -0.03771120 0.03887175 -0.04953926 0.05021969
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2 2
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0.22673147 0.00000000 0.00967224 0.01147922 -0.01556239 0.00000000
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0.00967224 -0.01147922 0.25737172 -0.00000000 -0.00967224 0.01147922
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-0.01556239 0.00000000 -0.00967224 -0.01147922 0.22673147 0.00000000
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Dynamical Matrix in cartesian axes
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q = ( -0.750000000 -0.250000000 0.750000000 )
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1 1
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0.20172260 -0.00000000 0.01029522 -0.01350183 -0.00836169 -0.00000000
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0.01029522 0.01350183 0.27611463 -0.00000000 -0.01029522 -0.01350183
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-0.00836169 -0.00000000 -0.01029522 0.01350183 0.20172260 -0.00000000
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1 2
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-0.04953926 0.05021969 0.04728112 -0.03454641 -0.12273859 -0.03788151
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0.03771120 -0.03887175 -0.06131544 0.06095598 -0.03771120 0.03887175
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-0.12273859 -0.03788151 -0.04728112 0.03454641 -0.04953926 0.05021969
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2 1
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-0.04953926 -0.05021969 0.03771120 0.03887175 -0.12273859 0.03788151
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0.04728112 0.03454641 -0.06131544 -0.06095598 -0.04728112 -0.03454641
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-0.12273859 0.03788151 -0.03771120 -0.03887175 -0.04953926 -0.05021969
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2 2
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0.22673147 -0.00000000 0.00967224 -0.01147922 -0.01556239 -0.00000000
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0.00967224 0.01147922 0.25737172 0.00000000 -0.00967224 -0.01147922
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-0.01556239 -0.00000000 -0.00967224 0.01147922 0.22673147 -0.00000000
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Dynamical Matrix in cartesian axes
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q = ( 0.750000000 0.750000000 -0.250000000 )
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1 1
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0.20172260 0.00000000 0.00836169 0.00000000 -0.01029522 -0.01350183
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0.00836169 0.00000000 0.20172260 0.00000000 -0.01029522 -0.01350183
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-0.01029522 0.01350183 -0.01029522 0.01350183 0.27611463 0.00000000
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1 2
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-0.05021969 0.04953926 -0.03788151 -0.12273859 -0.03454641 0.04728112
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-0.03788151 -0.12273859 -0.05021969 0.04953926 -0.03454641 0.04728112
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-0.03887175 0.03771120 -0.03887175 0.03771120 -0.06095598 0.06131544
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2 1
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-0.05021969 -0.04953926 -0.03788151 0.12273859 -0.03887175 -0.03771120
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-0.03788151 0.12273859 -0.05021969 -0.04953926 -0.03887175 -0.03771120
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-0.03454641 -0.04728112 -0.03454641 -0.04728112 -0.06095598 -0.06131544
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2 2
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0.22673147 -0.00000000 0.01556239 -0.00000000 -0.00967224 -0.01147922
|
|
0.01556239 -0.00000000 0.22673147 -0.00000000 -0.00967224 -0.01147922
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-0.00967224 0.01147922 -0.00967224 0.01147922 0.25737172 -0.00000000
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|
Dynamical Matrix in cartesian axes
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|
|
|
q = ( -0.750000000 -0.750000000 0.250000000 )
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|
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1 1
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|
0.20172260 -0.00000000 0.00836169 -0.00000000 -0.01029522 0.01350183
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|
0.00836169 -0.00000000 0.20172260 -0.00000000 -0.01029522 0.01350183
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|
-0.01029522 -0.01350183 -0.01029522 -0.01350183 0.27611463 -0.00000000
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1 2
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|
-0.05021969 -0.04953926 -0.03788151 0.12273859 -0.03454641 -0.04728112
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|
-0.03788151 0.12273859 -0.05021969 -0.04953926 -0.03454641 -0.04728112
|
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-0.03887175 -0.03771120 -0.03887175 -0.03771120 -0.06095598 -0.06131544
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2 1
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-0.05021969 0.04953926 -0.03788151 -0.12273859 -0.03887175 0.03771120
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|
-0.03788151 -0.12273859 -0.05021969 0.04953926 -0.03887175 0.03771120
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-0.03454641 0.04728112 -0.03454641 0.04728112 -0.06095598 0.06131544
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2 2
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0.22673147 0.00000000 0.01556239 0.00000000 -0.00967224 0.01147922
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0.01556239 0.00000000 0.22673147 0.00000000 -0.00967224 0.01147922
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-0.00967224 -0.01147922 -0.00967224 -0.01147922 0.25737172 0.00000000
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|
Dynamical Matrix in cartesian axes
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|
|
|
q = ( -0.750000000 -0.750000000 -0.250000000 )
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1 1
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0.20172260 -0.00000000 0.00836169 -0.00000000 0.01029522 0.01350183
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|
0.00836169 -0.00000000 0.20172260 -0.00000000 0.01029522 0.01350183
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0.01029522 -0.01350183 0.01029522 -0.01350183 0.27611463 -0.00000000
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1 2
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0.04953926 0.05021969 -0.12273859 0.03788151 -0.04728112 -0.03454641
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-0.12273859 0.03788151 0.04953926 0.05021969 -0.04728112 -0.03454641
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-0.03771120 -0.03887175 -0.03771120 -0.03887175 0.06131544 0.06095598
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2 1
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0.04953926 -0.05021969 -0.12273859 -0.03788151 -0.03771120 0.03887175
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-0.12273859 -0.03788151 0.04953926 -0.05021969 -0.03771120 0.03887175
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-0.04728112 0.03454641 -0.04728112 0.03454641 0.06131544 -0.06095598
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2 2
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0.22673147 0.00000000 0.01556239 0.00000000 0.00967224 0.01147922
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0.01556239 0.00000000 0.22673147 0.00000000 0.00967224 0.01147922
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0.00967224 -0.01147922 0.00967224 -0.01147922 0.25737172 0.00000000
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Dynamical Matrix in cartesian axes
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|
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|
q = ( 0.750000000 0.750000000 0.250000000 )
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1 1
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0.20172260 0.00000000 0.00836169 0.00000000 0.01029522 -0.01350183
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0.00836169 0.00000000 0.20172260 0.00000000 0.01029522 -0.01350183
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0.01029522 0.01350183 0.01029522 0.01350183 0.27611463 0.00000000
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1 2
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|
0.04953926 -0.05021969 -0.12273859 -0.03788151 -0.04728112 0.03454641
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-0.12273859 -0.03788151 0.04953926 -0.05021969 -0.04728112 0.03454641
|
|
-0.03771120 0.03887175 -0.03771120 0.03887175 0.06131544 -0.06095598
|
|
2 1
|
|
0.04953926 0.05021969 -0.12273859 0.03788151 -0.03771120 -0.03887175
|
|
-0.12273859 0.03788151 0.04953926 0.05021969 -0.03771120 -0.03887175
|
|
-0.04728112 -0.03454641 -0.04728112 -0.03454641 0.06131544 0.06095598
|
|
2 2
|
|
0.22673147 -0.00000000 0.01556239 -0.00000000 0.00967224 -0.01147922
|
|
0.01556239 -0.00000000 0.22673147 -0.00000000 0.00967224 -0.01147922
|
|
0.00967224 0.01147922 0.00967224 0.01147922 0.25737172 -0.00000000
|
|
|
|
Dynamical Matrix in cartesian axes
|
|
|
|
q = ( -0.750000000 0.750000000 0.250000000 )
|
|
|
|
1 1
|
|
0.20172260 -0.00000000 -0.00836169 0.00000000 -0.01029522 -0.01350183
|
|
-0.00836169 0.00000000 0.20172260 -0.00000000 0.01029522 0.01350183
|
|
-0.01029522 0.01350183 0.01029522 -0.01350183 0.27611463 -0.00000000
|
|
1 2
|
|
-0.04953926 -0.05021969 -0.12273859 0.03788151 -0.04728112 -0.03454641
|
|
-0.12273859 0.03788151 -0.04953926 -0.05021969 0.04728112 0.03454641
|
|
-0.03771120 -0.03887175 0.03771120 0.03887175 -0.06131544 -0.06095598
|
|
2 1
|
|
-0.04953926 0.05021969 -0.12273859 -0.03788151 -0.03771120 0.03887175
|
|
-0.12273859 -0.03788151 -0.04953926 0.05021969 0.03771120 -0.03887175
|
|
-0.04728112 0.03454641 0.04728112 -0.03454641 -0.06131544 0.06095598
|
|
2 2
|
|
0.22673147 0.00000000 -0.01556239 -0.00000000 -0.00967224 -0.01147922
|
|
-0.01556239 -0.00000000 0.22673147 0.00000000 0.00967224 0.01147922
|
|
-0.00967224 0.01147922 0.00967224 -0.01147922 0.25737172 0.00000000
|
|
|
|
Dynamical Matrix in cartesian axes
|
|
|
|
q = ( 0.750000000 -0.750000000 -0.250000000 )
|
|
|
|
1 1
|
|
0.20172260 0.00000000 -0.00836169 -0.00000000 -0.01029522 0.01350183
|
|
-0.00836169 -0.00000000 0.20172260 0.00000000 0.01029522 -0.01350183
|
|
-0.01029522 -0.01350183 0.01029522 0.01350183 0.27611463 0.00000000
|
|
1 2
|
|
-0.04953926 0.05021969 -0.12273859 -0.03788151 -0.04728112 0.03454641
|
|
-0.12273859 -0.03788151 -0.04953926 0.05021969 0.04728112 -0.03454641
|
|
-0.03771120 0.03887175 0.03771120 -0.03887175 -0.06131544 0.06095598
|
|
2 1
|
|
-0.04953926 -0.05021969 -0.12273859 0.03788151 -0.03771120 -0.03887175
|
|
-0.12273859 0.03788151 -0.04953926 -0.05021969 0.03771120 0.03887175
|
|
-0.04728112 -0.03454641 0.04728112 0.03454641 -0.06131544 -0.06095598
|
|
2 2
|
|
0.22673147 -0.00000000 -0.01556239 0.00000000 -0.00967224 0.01147922
|
|
-0.01556239 0.00000000 0.22673147 -0.00000000 0.00967224 -0.01147922
|
|
-0.00967224 -0.01147922 0.00967224 0.01147922 0.25737172 -0.00000000
|
|
|
|
Dynamical Matrix in cartesian axes
|
|
|
|
q = ( -0.250000000 0.750000000 0.750000000 )
|
|
|
|
1 1
|
|
0.27611463 -0.00000000 -0.01029522 0.01350183 -0.01029522 0.01350183
|
|
-0.01029522 -0.01350183 0.20172260 -0.00000000 0.00836169 0.00000000
|
|
-0.01029522 -0.01350183 0.00836169 0.00000000 0.20172260 -0.00000000
|
|
1 2
|
|
-0.06095598 0.06131544 -0.03887175 0.03771120 -0.03887175 0.03771120
|
|
-0.03454641 0.04728112 -0.05021969 0.04953926 -0.03788151 -0.12273859
|
|
-0.03454641 0.04728112 -0.03788151 -0.12273859 -0.05021969 0.04953926
|
|
2 1
|
|
-0.06095598 -0.06131544 -0.03454641 -0.04728112 -0.03454641 -0.04728112
|
|
-0.03887175 -0.03771120 -0.05021969 -0.04953926 -0.03788151 0.12273859
|
|
-0.03887175 -0.03771120 -0.03788151 0.12273859 -0.05021969 -0.04953926
|
|
2 2
|
|
0.25737172 0.00000000 -0.00967224 0.01147922 -0.00967224 0.01147922
|
|
-0.00967224 -0.01147922 0.22673147 0.00000000 0.01556239 -0.00000000
|
|
-0.00967224 -0.01147922 0.01556239 -0.00000000 0.22673147 0.00000000
|
|
|
|
Dynamical Matrix in cartesian axes
|
|
|
|
q = ( 0.250000000 -0.750000000 -0.750000000 )
|
|
|
|
1 1
|
|
0.27611463 0.00000000 -0.01029522 -0.01350183 -0.01029522 -0.01350183
|
|
-0.01029522 0.01350183 0.20172260 0.00000000 0.00836169 -0.00000000
|
|
-0.01029522 0.01350183 0.00836169 -0.00000000 0.20172260 0.00000000
|
|
1 2
|
|
-0.06095598 -0.06131544 -0.03887175 -0.03771120 -0.03887175 -0.03771120
|
|
-0.03454641 -0.04728112 -0.05021969 -0.04953926 -0.03788151 0.12273859
|
|
-0.03454641 -0.04728112 -0.03788151 0.12273859 -0.05021969 -0.04953926
|
|
2 1
|
|
-0.06095598 0.06131544 -0.03454641 0.04728112 -0.03454641 0.04728112
|
|
-0.03887175 0.03771120 -0.05021969 0.04953926 -0.03788151 -0.12273859
|
|
-0.03887175 0.03771120 -0.03788151 -0.12273859 -0.05021969 0.04953926
|
|
2 2
|
|
0.25737172 -0.00000000 -0.00967224 -0.01147922 -0.00967224 -0.01147922
|
|
-0.00967224 0.01147922 0.22673147 -0.00000000 0.01556239 0.00000000
|
|
-0.00967224 0.01147922 0.01556239 0.00000000 0.22673147 -0.00000000
|
|
|
|
Dynamical Matrix in cartesian axes
|
|
|
|
q = ( 0.250000000 0.750000000 -0.750000000 )
|
|
|
|
1 1
|
|
0.27611463 0.00000000 0.01029522 -0.01350183 -0.01029522 0.01350183
|
|
0.01029522 0.01350183 0.20172260 0.00000000 -0.00836169 -0.00000000
|
|
-0.01029522 -0.01350183 -0.00836169 -0.00000000 0.20172260 0.00000000
|
|
1 2
|
|
-0.06131544 -0.06095598 0.03771120 0.03887175 -0.03771120 -0.03887175
|
|
0.04728112 0.03454641 -0.04953926 -0.05021969 -0.12273859 0.03788151
|
|
-0.04728112 -0.03454641 -0.12273859 0.03788151 -0.04953926 -0.05021969
|
|
2 1
|
|
-0.06131544 0.06095598 0.04728112 -0.03454641 -0.04728112 0.03454641
|
|
0.03771120 -0.03887175 -0.04953926 0.05021969 -0.12273859 -0.03788151
|
|
-0.03771120 0.03887175 -0.12273859 -0.03788151 -0.04953926 0.05021969
|
|
2 2
|
|
0.25737172 -0.00000000 0.00967224 -0.01147922 -0.00967224 0.01147922
|
|
0.00967224 0.01147922 0.22673147 -0.00000000 -0.01556239 0.00000000
|
|
-0.00967224 -0.01147922 -0.01556239 0.00000000 0.22673147 -0.00000000
|
|
|
|
Dynamical Matrix in cartesian axes
|
|
|
|
q = ( -0.250000000 -0.750000000 0.750000000 )
|
|
|
|
1 1
|
|
0.27611463 -0.00000000 0.01029522 0.01350183 -0.01029522 -0.01350183
|
|
0.01029522 -0.01350183 0.20172260 -0.00000000 -0.00836169 0.00000000
|
|
-0.01029522 0.01350183 -0.00836169 0.00000000 0.20172260 -0.00000000
|
|
1 2
|
|
-0.06131544 0.06095598 0.03771120 -0.03887175 -0.03771120 0.03887175
|
|
0.04728112 -0.03454641 -0.04953926 0.05021969 -0.12273859 -0.03788151
|
|
-0.04728112 0.03454641 -0.12273859 -0.03788151 -0.04953926 0.05021969
|
|
2 1
|
|
-0.06131544 -0.06095598 0.04728112 0.03454641 -0.04728112 -0.03454641
|
|
0.03771120 0.03887175 -0.04953926 -0.05021969 -0.12273859 0.03788151
|
|
-0.03771120 -0.03887175 -0.12273859 0.03788151 -0.04953926 -0.05021969
|
|
2 2
|
|
0.25737172 0.00000000 0.00967224 0.01147922 -0.00967224 -0.01147922
|
|
0.00967224 -0.01147922 0.22673147 0.00000000 -0.01556239 -0.00000000
|
|
-0.00967224 0.01147922 -0.01556239 -0.00000000 0.22673147 0.00000000
|
|
|
|
Dynamical Matrix in cartesian axes
|
|
|
|
q = ( -0.250000000 -0.750000000 -0.750000000 )
|
|
|
|
1 1
|
|
0.27611463 0.00000000 0.01029522 -0.01350183 0.01029522 -0.01350183
|
|
0.01029522 0.01350183 0.20172260 0.00000000 0.00836169 -0.00000000
|
|
0.01029522 0.01350183 0.00836169 -0.00000000 0.20172260 0.00000000
|
|
1 2
|
|
0.06131544 0.06095598 -0.03771120 -0.03887175 -0.03771120 -0.03887175
|
|
-0.04728112 -0.03454641 0.04953926 0.05021969 -0.12273859 0.03788151
|
|
-0.04728112 -0.03454641 -0.12273859 0.03788151 0.04953926 0.05021969
|
|
2 1
|
|
0.06131544 -0.06095598 -0.04728112 0.03454641 -0.04728112 0.03454641
|
|
-0.03771120 0.03887175 0.04953926 -0.05021969 -0.12273859 -0.03788151
|
|
-0.03771120 0.03887175 -0.12273859 -0.03788151 0.04953926 -0.05021969
|
|
2 2
|
|
0.25737172 -0.00000000 0.00967224 -0.01147922 0.00967224 -0.01147922
|
|
0.00967224 0.01147922 0.22673147 -0.00000000 0.01556239 0.00000000
|
|
0.00967224 0.01147922 0.01556239 0.00000000 0.22673147 -0.00000000
|
|
|
|
Dynamical Matrix in cartesian axes
|
|
|
|
q = ( 0.250000000 0.750000000 0.750000000 )
|
|
|
|
1 1
|
|
0.27611463 -0.00000000 0.01029522 0.01350183 0.01029522 0.01350183
|
|
0.01029522 -0.01350183 0.20172260 -0.00000000 0.00836169 0.00000000
|
|
0.01029522 -0.01350183 0.00836169 0.00000000 0.20172260 -0.00000000
|
|
1 2
|
|
0.06131544 -0.06095598 -0.03771120 0.03887175 -0.03771120 0.03887175
|
|
-0.04728112 0.03454641 0.04953926 -0.05021969 -0.12273859 -0.03788151
|
|
-0.04728112 0.03454641 -0.12273859 -0.03788151 0.04953926 -0.05021969
|
|
2 1
|
|
0.06131544 0.06095598 -0.04728112 -0.03454641 -0.04728112 -0.03454641
|
|
-0.03771120 -0.03887175 0.04953926 0.05021969 -0.12273859 0.03788151
|
|
-0.03771120 -0.03887175 -0.12273859 0.03788151 0.04953926 0.05021969
|
|
2 2
|
|
0.25737172 0.00000000 0.00967224 0.01147922 0.00967224 0.01147922
|
|
0.00967224 -0.01147922 0.22673147 0.00000000 0.01556239 -0.00000000
|
|
0.00967224 -0.01147922 0.01556239 -0.00000000 0.22673147 0.00000000
|
|
|
|
Dynamical Matrix in cartesian axes
|
|
|
|
q = ( 0.250000000 -0.750000000 0.750000000 )
|
|
|
|
1 1
|
|
0.27611463 -0.00000000 -0.01029522 0.01350183 0.01029522 -0.01350183
|
|
-0.01029522 -0.01350183 0.20172260 -0.00000000 -0.00836169 0.00000000
|
|
0.01029522 0.01350183 -0.00836169 0.00000000 0.20172260 -0.00000000
|
|
1 2
|
|
-0.06131544 -0.06095598 -0.03771120 -0.03887175 0.03771120 0.03887175
|
|
-0.04728112 -0.03454641 -0.04953926 -0.05021969 -0.12273859 0.03788151
|
|
0.04728112 0.03454641 -0.12273859 0.03788151 -0.04953926 -0.05021969
|
|
2 1
|
|
-0.06131544 0.06095598 -0.04728112 0.03454641 0.04728112 -0.03454641
|
|
-0.03771120 0.03887175 -0.04953926 0.05021969 -0.12273859 -0.03788151
|
|
0.03771120 -0.03887175 -0.12273859 -0.03788151 -0.04953926 0.05021969
|
|
2 2
|
|
0.25737172 0.00000000 -0.00967224 0.01147922 0.00967224 -0.01147922
|
|
-0.00967224 -0.01147922 0.22673147 0.00000000 -0.01556239 -0.00000000
|
|
0.00967224 0.01147922 -0.01556239 -0.00000000 0.22673147 0.00000000
|
|
|
|
Dynamical Matrix in cartesian axes
|
|
|
|
q = ( -0.250000000 0.750000000 -0.750000000 )
|
|
|
|
1 1
|
|
0.27611463 0.00000000 -0.01029522 -0.01350183 0.01029522 0.01350183
|
|
-0.01029522 0.01350183 0.20172260 0.00000000 -0.00836169 -0.00000000
|
|
0.01029522 -0.01350183 -0.00836169 -0.00000000 0.20172260 0.00000000
|
|
1 2
|
|
-0.06131544 0.06095598 -0.03771120 0.03887175 0.03771120 -0.03887175
|
|
-0.04728112 0.03454641 -0.04953926 0.05021969 -0.12273859 -0.03788151
|
|
0.04728112 -0.03454641 -0.12273859 -0.03788151 -0.04953926 0.05021969
|
|
2 1
|
|
-0.06131544 -0.06095598 -0.04728112 -0.03454641 0.04728112 0.03454641
|
|
-0.03771120 -0.03887175 -0.04953926 -0.05021969 -0.12273859 0.03788151
|
|
0.03771120 0.03887175 -0.12273859 0.03788151 -0.04953926 -0.05021969
|
|
2 2
|
|
0.25737172 -0.00000000 -0.00967224 -0.01147922 0.00967224 0.01147922
|
|
-0.00967224 0.01147922 0.22673147 -0.00000000 -0.01556239 0.00000000
|
|
0.00967224 -0.01147922 -0.01556239 0.00000000 0.22673147 -0.00000000
|
|
|
|
Diagonalizing the dynamical matrix
|
|
|
|
q = ( 0.750000000 -0.250000000 0.750000000 )
|
|
|
|
**************************************************************************
|
|
freq ( 1) = 2.620970 [THz] = 87.426142 [cm-1]
|
|
( 0.035201 -0.491509 -0.000000 0.000000 -0.035201 0.491509 )
|
|
( 0.507129 -0.000000 -0.000000 -0.000000 -0.507129 0.000000 )
|
|
freq ( 2) = 3.804496 [THz] = 126.904325 [cm-1]
|
|
( -0.375329 -0.170385 -0.331385 0.158345 -0.375329 -0.170385 )
|
|
( -0.422918 -0.000000 -0.288531 -0.290404 -0.422918 0.000000 )
|
|
freq ( 3) = 5.902946 [THz] = 196.901089 [cm-1]
|
|
( 0.083389 -0.194386 0.164608 0.150601 0.083389 -0.194386 )
|
|
( -0.376730 0.000000 0.470464 0.596286 -0.376730 0.000000 )
|
|
freq ( 4) = 10.568994 [THz] = 352.543690 [cm-1]
|
|
( -0.047677 0.665720 -0.000000 0.000000 0.047677 -0.665720 )
|
|
( 0.233545 0.000000 -0.000000 -0.000000 -0.233545 0.000000 )
|
|
freq ( 5) = 10.588743 [THz] = 353.202445 [cm-1]
|
|
( -0.486019 -0.463301 0.012121 0.087002 -0.486019 -0.463301 )
|
|
( 0.175601 0.000000 -0.020069 0.168777 0.175601 0.000000 )
|
|
freq ( 6) = 11.478003 [THz] = 382.864955 [cm-1]
|
|
( 0.056448 0.056780 -0.733142 0.646319 0.056448 0.056780 )
|
|
( 0.071791 -0.000000 0.147078 -0.003584 0.071791 -0.000000 )
|
|
**************************************************************************
|