mirror of https://gitlab.com/QEF/q-e.git
285 lines
14 KiB
Plaintext
285 lines
14 KiB
Plaintext
Dynamical matrix file
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Phonon dispersions for BN
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2 2 4 4.7419000 0.0000000 4.3000000 0.0000000 0.0000000 0.0000000
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1 'B ' 9852.71225744987
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2 'N ' 12766.3625240438
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1 1 0.0000000000 0.2886751350 0.0000000000
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2 2 0.0000000000 -0.2886751350 0.0000000000
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Dynamical Matrix in cartesian axes
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q = ( 0.125000000 0.360843918 0.000000000 )
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1 1
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0.86274904 0.00000000 0.09340676 0.05733375 0.00000000 0.00000000
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0.09340676 -0.05733375 1.20481400 0.00000000 0.00000000 0.00000000
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0.00000000 0.00000000 0.00000000 0.00000000 0.28910390 0.00000000
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1 2
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0.12339239 -0.59534715 0.10148799 -0.02908118 0.00000000 0.00000000
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0.04800787 -0.02284324 -0.34693552 -0.45513341 0.00000000 0.00000000
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0.00000000 0.00000000 0.00000000 0.00000000 -0.04488088 -0.18667616
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2 1
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0.12339239 0.59534715 0.04800787 0.02284324 0.00000000 0.00000000
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0.10148799 0.02908118 -0.34693552 0.45513341 0.00000000 0.00000000
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0.00000000 0.00000000 0.00000000 0.00000000 -0.04488088 0.18667616
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2 2
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0.97196179 0.00000000 0.09817879 0.01256933 0.00000000 0.00000000
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0.09817879 -0.01256933 1.28765626 0.00000000 0.00000000 0.00000000
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0.00000000 0.00000000 0.00000000 0.00000000 0.17677198 0.00000000
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Dynamical Matrix in cartesian axes
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q = ( -0.125000000 -0.360843918 0.000000000 )
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1 1
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0.86274904 0.00000000 0.09340676 -0.05733375 0.00000000 0.00000000
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0.09340676 0.05733375 1.20481400 0.00000000 0.00000000 0.00000000
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0.00000000 0.00000000 0.00000000 0.00000000 0.28910390 0.00000000
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1 2
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0.12339239 0.59534715 0.10148799 0.02908118 0.00000000 0.00000000
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0.04800787 0.02284324 -0.34693552 0.45513341 0.00000000 0.00000000
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0.00000000 0.00000000 0.00000000 0.00000000 -0.04488088 0.18667616
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2 1
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0.12339239 -0.59534715 0.04800787 -0.02284324 0.00000000 0.00000000
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0.10148799 -0.02908118 -0.34693552 -0.45513341 0.00000000 0.00000000
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0.00000000 0.00000000 0.00000000 0.00000000 -0.04488088 -0.18667616
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2 2
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0.97196179 0.00000000 0.09817879 -0.01256933 0.00000000 0.00000000
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0.09817879 0.01256933 1.28765626 0.00000000 0.00000000 0.00000000
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0.00000000 0.00000000 0.00000000 0.00000000 0.17677198 0.00000000
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Dynamical Matrix in cartesian axes
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q = ( -0.125000000 0.360843918 0.000000000 )
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1 1
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0.86274904 0.00000000 -0.09340676 -0.05733375 0.00000000 0.00000000
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-0.09340676 0.05733375 1.20481400 0.00000000 0.00000000 0.00000000
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0.00000000 0.00000000 0.00000000 0.00000000 0.28910390 0.00000000
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1 2
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0.12339239 -0.59534715 -0.10148799 0.02908118 0.00000000 0.00000000
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-0.04800787 0.02284324 -0.34693552 -0.45513341 0.00000000 0.00000000
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0.00000000 0.00000000 0.00000000 0.00000000 -0.04488088 -0.18667616
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2 1
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0.12339239 0.59534715 -0.04800787 -0.02284324 0.00000000 0.00000000
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-0.10148799 -0.02908118 -0.34693552 0.45513341 0.00000000 0.00000000
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0.00000000 0.00000000 0.00000000 0.00000000 -0.04488088 0.18667616
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2 2
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0.97196179 0.00000000 -0.09817879 -0.01256933 0.00000000 0.00000000
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-0.09817879 0.01256933 1.28765626 0.00000000 0.00000000 0.00000000
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0.00000000 0.00000000 0.00000000 0.00000000 0.17677198 0.00000000
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Dynamical Matrix in cartesian axes
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q = ( 0.125000000 -0.360843918 0.000000000 )
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1 1
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0.86274904 0.00000000 -0.09340676 0.05733375 0.00000000 0.00000000
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-0.09340676 -0.05733375 1.20481400 0.00000000 0.00000000 0.00000000
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0.00000000 0.00000000 0.00000000 0.00000000 0.28910390 0.00000000
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1 2
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0.12339239 0.59534715 -0.10148799 -0.02908118 0.00000000 0.00000000
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-0.04800787 -0.02284324 -0.34693552 0.45513341 0.00000000 0.00000000
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0.00000000 0.00000000 0.00000000 0.00000000 -0.04488088 0.18667616
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2 1
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0.12339239 -0.59534715 -0.04800787 0.02284324 0.00000000 0.00000000
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-0.10148799 0.02908118 -0.34693552 -0.45513341 0.00000000 0.00000000
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0.00000000 0.00000000 0.00000000 0.00000000 -0.04488088 -0.18667616
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2 2
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0.97196179 0.00000000 -0.09817879 0.01256933 0.00000000 0.00000000
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-0.09817879 -0.01256933 1.28765626 0.00000000 0.00000000 0.00000000
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0.00000000 0.00000000 0.00000000 0.00000000 0.17677198 0.00000000
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Dynamical Matrix in cartesian axes
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q = ( -0.250000000 -0.288675135 0.000000000 )
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1 1
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1.03840513 0.00000000 0.19482185 -0.05733375 0.00000000 0.00000000
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0.19482185 0.05733375 1.02915791 0.00000000 0.00000000 0.00000000
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0.00000000 0.00000000 0.00000000 0.00000000 0.28910390 0.00000000
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1 2
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-0.12276488 0.53866692 0.17244655 0.10053068 0.00000000 0.00000000
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0.13021951 0.06712542 -0.46196818 0.36220388 0.00000000 0.00000000
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0.00000000 0.00000000 0.00000000 0.00000000 -0.10026440 0.16373555
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2 1
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-0.12276488 -0.53866692 0.13021951 -0.06712542 0.00000000 0.00000000
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0.17244655 -0.10053068 -0.46196818 -0.36220388 0.00000000 0.00000000
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0.00000000 0.00000000 0.00000000 0.00000000 -0.10026440 -0.16373555
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2 2
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1.12370732 0.00000000 0.18578911 -0.01256933 0.00000000 0.00000000
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0.18578911 0.01256933 1.13591073 0.00000000 0.00000000 0.00000000
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0.00000000 0.00000000 0.00000000 0.00000000 0.17677198 0.00000000
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Dynamical Matrix in cartesian axes
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q = ( 0.250000000 0.288675135 0.000000000 )
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1 1
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1.03840513 0.00000000 0.19482185 0.05733375 0.00000000 0.00000000
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0.19482185 -0.05733375 1.02915791 0.00000000 0.00000000 0.00000000
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0.00000000 0.00000000 0.00000000 0.00000000 0.28910390 0.00000000
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1 2
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-0.12276488 -0.53866692 0.17244655 -0.10053068 0.00000000 0.00000000
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0.13021951 -0.06712542 -0.46196818 -0.36220388 0.00000000 0.00000000
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0.00000000 0.00000000 0.00000000 0.00000000 -0.10026440 -0.16373555
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2 1
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-0.12276488 0.53866692 0.13021951 0.06712542 0.00000000 0.00000000
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0.17244655 0.10053068 -0.46196818 0.36220388 0.00000000 0.00000000
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0.00000000 0.00000000 0.00000000 0.00000000 -0.10026440 0.16373555
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2 2
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1.12370732 0.00000000 0.18578911 0.01256933 0.00000000 0.00000000
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0.18578911 -0.01256933 1.13591073 0.00000000 0.00000000 0.00000000
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0.00000000 0.00000000 0.00000000 0.00000000 0.17677198 0.00000000
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Dynamical Matrix in cartesian axes
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q = ( 0.375000000 -0.072168784 0.000000000 )
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1 1
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1.20019039 0.00000000 -0.10141509 -0.05733375 0.00000000 0.00000000
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-0.10141509 0.05733375 0.86737265 0.00000000 0.00000000 0.00000000
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0.00000000 0.00000000 0.00000000 0.00000000 0.28910390 0.00000000
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1 2
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-0.51267078 0.16461994 -0.07057647 -0.21429186 0.00000000 0.00000000
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-0.07681440 -0.26777198 -0.53780979 0.05892320 0.00000000 0.00000000
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0.00000000 0.00000000 0.00000000 0.00000000 -0.18667616 0.04488088
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2 1
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-0.51267078 -0.16461994 -0.07681440 0.26777198 0.00000000 0.00000000
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-0.07057647 0.21429186 -0.53780979 -0.05892320 0.00000000 0.00000000
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0.00000000 0.00000000 0.00000000 0.00000000 -0.18667616 -0.04488088
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2 2
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1.29375797 0.00000000 -0.08761032 -0.01256933 0.00000000 0.00000000
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-0.08761032 0.01256933 0.96586008 0.00000000 0.00000000 0.00000000
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0.00000000 0.00000000 0.00000000 0.00000000 0.17677198 0.00000000
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Dynamical Matrix in cartesian axes
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q = ( -0.375000000 0.072168784 0.000000000 )
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1 1
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1.20019039 0.00000000 -0.10141509 0.05733375 0.00000000 0.00000000
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-0.10141509 -0.05733375 0.86737265 0.00000000 0.00000000 0.00000000
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0.00000000 0.00000000 0.00000000 0.00000000 0.28910390 0.00000000
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1 2
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-0.51267078 -0.16461994 -0.07057647 0.21429186 0.00000000 0.00000000
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-0.07681440 0.26777198 -0.53780979 -0.05892320 0.00000000 0.00000000
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0.00000000 0.00000000 0.00000000 0.00000000 -0.18667616 -0.04488088
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2 1
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-0.51267078 0.16461994 -0.07681440 -0.26777198 0.00000000 0.00000000
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-0.07057647 -0.21429186 -0.53780979 0.05892320 0.00000000 0.00000000
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0.00000000 0.00000000 0.00000000 0.00000000 -0.18667616 0.04488088
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2 2
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1.29375797 0.00000000 -0.08761032 0.01256933 0.00000000 0.00000000
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-0.08761032 -0.01256933 0.96586008 0.00000000 0.00000000 0.00000000
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0.00000000 0.00000000 0.00000000 0.00000000 0.17677198 0.00000000
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Dynamical Matrix in cartesian axes
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q = ( -0.375000000 -0.072168784 0.000000000 )
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1 1
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1.20019039 0.00000000 0.10141509 0.05733375 0.00000000 0.00000000
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0.10141509 -0.05733375 0.86737265 0.00000000 0.00000000 0.00000000
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0.00000000 0.00000000 0.00000000 0.00000000 0.28910390 0.00000000
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1 2
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-0.51267078 0.16461994 0.07057647 0.21429186 0.00000000 0.00000000
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0.07681440 0.26777198 -0.53780979 0.05892320 0.00000000 0.00000000
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0.00000000 0.00000000 0.00000000 0.00000000 -0.18667616 0.04488088
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2 1
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-0.51267078 -0.16461994 0.07681440 -0.26777198 0.00000000 0.00000000
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0.07057647 -0.21429186 -0.53780979 -0.05892320 0.00000000 0.00000000
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0.00000000 0.00000000 0.00000000 0.00000000 -0.18667616 -0.04488088
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2 2
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1.29375797 0.00000000 0.08761032 0.01256933 0.00000000 0.00000000
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0.08761032 -0.01256933 0.96586008 0.00000000 0.00000000 0.00000000
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0.00000000 0.00000000 0.00000000 0.00000000 0.17677198 0.00000000
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Dynamical Matrix in cartesian axes
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q = ( 0.375000000 0.072168784 0.000000000 )
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1 1
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1.20019039 0.00000000 0.10141509 -0.05733375 0.00000000 0.00000000
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0.10141509 0.05733375 0.86737265 0.00000000 0.00000000 0.00000000
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0.00000000 0.00000000 0.00000000 0.00000000 0.28910390 0.00000000
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1 2
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-0.51267078 -0.16461994 0.07057647 -0.21429186 0.00000000 0.00000000
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0.07681440 -0.26777198 -0.53780979 -0.05892320 0.00000000 0.00000000
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0.00000000 0.00000000 0.00000000 0.00000000 -0.18667616 -0.04488088
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2 1
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-0.51267078 0.16461994 0.07681440 0.26777198 0.00000000 0.00000000
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0.07057647 0.21429186 -0.53780979 0.05892320 0.00000000 0.00000000
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0.00000000 0.00000000 0.00000000 0.00000000 -0.18667616 0.04488088
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2 2
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1.29375797 0.00000000 0.08761032 -0.01256933 0.00000000 0.00000000
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0.08761032 0.01256933 0.96586008 0.00000000 0.00000000 0.00000000
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0.00000000 0.00000000 0.00000000 0.00000000 0.17677198 0.00000000
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Dynamical Matrix in cartesian axes
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q = ( 0.250000000 -0.288675135 0.000000000 )
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1 1
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1.03840513 0.00000000 -0.19482185 0.05733375 0.00000000 0.00000000
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-0.19482185 -0.05733375 1.02915791 0.00000000 0.00000000 0.00000000
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0.00000000 0.00000000 0.00000000 0.00000000 0.28910390 0.00000000
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1 2
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-0.12276488 0.53866692 -0.17244655 -0.10053068 0.00000000 0.00000000
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-0.13021951 -0.06712542 -0.46196818 0.36220388 0.00000000 0.00000000
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0.00000000 0.00000000 0.00000000 0.00000000 -0.10026440 0.16373555
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2 1
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-0.12276488 -0.53866692 -0.13021951 0.06712542 0.00000000 0.00000000
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-0.17244655 0.10053068 -0.46196818 -0.36220388 0.00000000 0.00000000
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0.00000000 0.00000000 0.00000000 0.00000000 -0.10026440 -0.16373555
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2 2
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1.12370732 0.00000000 -0.18578911 0.01256933 0.00000000 0.00000000
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-0.18578911 -0.01256933 1.13591073 0.00000000 0.00000000 0.00000000
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0.00000000 0.00000000 0.00000000 0.00000000 0.17677198 0.00000000
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Dynamical Matrix in cartesian axes
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q = ( -0.250000000 0.288675135 0.000000000 )
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1 1
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1.03840513 0.00000000 -0.19482185 -0.05733375 0.00000000 0.00000000
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-0.19482185 0.05733375 1.02915791 0.00000000 0.00000000 0.00000000
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0.00000000 0.00000000 0.00000000 0.00000000 0.28910390 0.00000000
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1 2
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-0.12276488 -0.53866692 -0.17244655 0.10053068 0.00000000 0.00000000
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-0.13021951 0.06712542 -0.46196818 -0.36220388 0.00000000 0.00000000
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0.00000000 0.00000000 0.00000000 0.00000000 -0.10026440 -0.16373555
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2 1
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-0.12276488 0.53866692 -0.13021951 -0.06712542 0.00000000 0.00000000
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-0.17244655 -0.10053068 -0.46196818 0.36220388 0.00000000 0.00000000
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0.00000000 0.00000000 0.00000000 0.00000000 -0.10026440 0.16373555
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2 2
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1.12370732 0.00000000 -0.18578911 -0.01256933 0.00000000 0.00000000
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-0.18578911 0.01256933 1.13591073 0.00000000 0.00000000 0.00000000
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0.00000000 0.00000000 0.00000000 0.00000000 0.17677198 0.00000000
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Diagonalizing the dynamical matrix
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q = ( 0.125000000 0.360843918 0.000000000 )
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**************************************************************************
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freq ( 1) = 5.508775 [THz] = 183.752959 [cm-1]
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( -0.000000 -0.000000 0.000000 0.000000 -0.138352 -0.575457 )
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( -0.000000 0.000000 0.000000 -0.000000 -0.806045 0.000000 )
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freq ( 2) = 16.546000 [THz] = 551.915141 [cm-1]
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( -0.260710 -0.650685 0.142589 0.090465 0.000000 0.000000 )
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( -0.578295 0.348331 0.156082 -0.001410 0.000000 0.000000 )
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freq ( 3) = 20.906780 [THz] = 697.375120 [cm-1]
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( -0.000000 -0.000000 0.000000 0.000000 -0.203374 -0.845910 )
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( -0.000000 0.000000 0.000000 -0.000000 0.493027 0.000000 )
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freq ( 4) = 25.516590 [THz] = 851.141811 [cm-1]
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( 0.058200 -0.162673 -0.399056 -0.513630 -0.000000 -0.000000 )
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( -0.128732 0.135117 -0.715695 0.006467 0.000000 0.000000 )
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freq ( 5) = 38.017912 [THz] = 1268.141044 [cm-1]
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( -0.168434 -0.704905 0.292185 0.072217 -0.000000 -0.000000 )
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( 0.534963 -0.244767 -0.195068 0.001763 0.000000 0.000000 )
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freq ( 6) = 42.621795 [THz] = 1421.710063 [cm-1]
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( -0.083912 0.269349 0.428017 0.631870 -0.000000 -0.000000 )
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( -0.186778 0.014487 -0.550301 0.004972 0.000000 0.000000 )
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**************************************************************************
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