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 0.505181486 0.000000000 )
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1 1
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0.83840171 0.00000000 0.03164677 0.05078682 0.00000000 0.00000000
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0.03164677 -0.05078682 1.26940495 0.00000000 0.00000000 0.00000000
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0.00000000 0.00000000 0.00000000 0.00000000 0.29469727 0.00000000
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1 2
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0.47450352 -0.24296733 0.05019780 0.06299244 0.00000000 0.00000000
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0.02577289 0.03314460 -0.09916929 -0.18687849 0.00000000 0.00000000
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0.00000000 0.00000000 0.00000000 0.00000000 0.05567059 -0.07993412
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2 1
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0.47450352 0.24296733 0.02577289 -0.03314460 0.00000000 0.00000000
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0.05019780 -0.06299244 -0.09916929 0.18687849 0.00000000 0.00000000
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0.00000000 0.00000000 0.00000000 0.00000000 0.05567059 0.07993412
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2 2
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0.98600290 0.00000000 0.03400751 0.01738115 0.00000000 0.00000000
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0.03400751 -0.01738115 1.36404678 0.00000000 0.00000000 0.00000000
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0.00000000 0.00000000 0.00000000 0.00000000 0.12624706 0.00000000
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Dynamical Matrix in cartesian axes
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q = ( -0.125000000 -0.505181486 0.000000000 )
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1 1
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0.83840171 0.00000000 0.03164677 -0.05078682 0.00000000 0.00000000
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0.03164677 0.05078682 1.26940495 0.00000000 0.00000000 0.00000000
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0.00000000 0.00000000 0.00000000 0.00000000 0.29469727 0.00000000
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1 2
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0.47450352 0.24296733 0.05019780 -0.06299244 0.00000000 0.00000000
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0.02577289 -0.03314460 -0.09916929 0.18687849 0.00000000 0.00000000
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0.00000000 0.00000000 0.00000000 0.00000000 0.05567059 0.07993412
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2 1
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0.47450352 -0.24296733 0.02577289 0.03314460 0.00000000 0.00000000
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0.05019780 0.06299244 -0.09916929 -0.18687849 0.00000000 0.00000000
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0.00000000 0.00000000 0.00000000 0.00000000 0.05567059 -0.07993412
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2 2
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0.98600290 0.00000000 0.03400751 -0.01738115 0.00000000 0.00000000
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0.03400751 0.01738115 1.36404678 0.00000000 0.00000000 0.00000000
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0.00000000 0.00000000 0.00000000 0.00000000 0.12624706 0.00000000
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Dynamical Matrix in cartesian axes
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q = ( -0.125000000 0.505181486 0.000000000 )
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1 1
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0.83840171 0.00000000 -0.03164677 -0.05078682 0.00000000 0.00000000
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-0.03164677 0.05078682 1.26940495 0.00000000 0.00000000 0.00000000
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0.00000000 0.00000000 0.00000000 0.00000000 0.29469727 0.00000000
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1 2
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0.47450352 -0.24296733 -0.05019780 -0.06299244 0.00000000 0.00000000
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-0.02577289 -0.03314460 -0.09916929 -0.18687849 0.00000000 0.00000000
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0.00000000 0.00000000 0.00000000 0.00000000 0.05567059 -0.07993412
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2 1
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0.47450352 0.24296733 -0.02577289 0.03314460 0.00000000 0.00000000
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-0.05019780 0.06299244 -0.09916929 0.18687849 0.00000000 0.00000000
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0.00000000 0.00000000 0.00000000 0.00000000 0.05567059 0.07993412
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2 2
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0.98600290 0.00000000 -0.03400751 -0.01738115 0.00000000 0.00000000
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-0.03400751 0.01738115 1.36404678 0.00000000 0.00000000 0.00000000
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0.00000000 0.00000000 0.00000000 0.00000000 0.12624706 0.00000000
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Dynamical Matrix in cartesian axes
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q = ( 0.125000000 -0.505181486 0.000000000 )
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1 1
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0.83840171 0.00000000 -0.03164677 0.05078682 0.00000000 0.00000000
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-0.03164677 -0.05078682 1.26940495 0.00000000 0.00000000 0.00000000
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0.00000000 0.00000000 0.00000000 0.00000000 0.29469727 0.00000000
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1 2
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0.47450352 0.24296733 -0.05019780 0.06299244 0.00000000 0.00000000
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-0.02577289 0.03314460 -0.09916929 0.18687849 0.00000000 0.00000000
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0.00000000 0.00000000 0.00000000 0.00000000 0.05567059 0.07993412
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2 1
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0.47450352 -0.24296733 -0.02577289 -0.03314460 0.00000000 0.00000000
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-0.05019780 -0.06299244 -0.09916929 -0.18687849 0.00000000 0.00000000
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0.00000000 0.00000000 0.00000000 0.00000000 0.05567059 -0.07993412
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2 2
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0.98600290 0.00000000 -0.03400751 0.01738115 0.00000000 0.00000000
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-0.03400751 -0.01738115 1.36404678 0.00000000 0.00000000 0.00000000
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0.00000000 0.00000000 0.00000000 0.00000000 0.12624706 0.00000000
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Dynamical Matrix in cartesian axes
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q = ( -0.375000000 -0.360843918 0.000000000 )
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1 1
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1.13424724 0.00000000 0.20245326 -0.05078682 0.00000000 0.00000000
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0.20245326 0.05078682 0.97355943 0.00000000 0.00000000 0.00000000
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0.00000000 0.00000000 0.00000000 0.00000000 0.29469727 0.00000000
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1 2
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-0.01135264 0.24252926 0.24162739 -0.03339752 0.00000000 0.00000000
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0.21720249 -0.06324537 -0.36398159 0.18731657 0.00000000 0.00000000
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0.00000000 0.00000000 0.00000000 0.00000000 -0.05567059 0.07993412
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2 1
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-0.01135264 -0.24252926 0.21720249 0.06324537 0.00000000 0.00000000
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0.24162739 0.03339752 -0.36398159 -0.18731657 0.00000000 0.00000000
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0.00000000 0.00000000 0.00000000 0.00000000 -0.05567059 -0.07993412
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2 2
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1.24008445 0.00000000 0.18070156 -0.01738115 0.00000000 0.00000000
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0.18070156 0.01738115 1.10996524 0.00000000 0.00000000 0.00000000
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0.00000000 0.00000000 0.00000000 0.00000000 0.12624706 0.00000000
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Dynamical Matrix in cartesian axes
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q = ( 0.375000000 0.360843918 0.000000000 )
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1 1
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1.13424724 0.00000000 0.20245326 0.05078682 0.00000000 0.00000000
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0.20245326 -0.05078682 0.97355943 0.00000000 0.00000000 0.00000000
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0.00000000 0.00000000 0.00000000 0.00000000 0.29469727 0.00000000
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1 2
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-0.01135264 -0.24252926 0.24162739 0.03339752 0.00000000 0.00000000
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0.21720249 0.06324537 -0.36398159 -0.18731657 0.00000000 0.00000000
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0.00000000 0.00000000 0.00000000 0.00000000 -0.05567059 -0.07993412
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2 1
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-0.01135264 0.24252926 0.21720249 -0.06324537 0.00000000 0.00000000
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0.24162739 -0.03339752 -0.36398159 0.18731657 0.00000000 0.00000000
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0.00000000 0.00000000 0.00000000 0.00000000 -0.05567059 0.07993412
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2 2
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1.24008445 0.00000000 0.18070156 0.01738115 0.00000000 0.00000000
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0.18070156 -0.01738115 1.10996524 0.00000000 0.00000000 0.00000000
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0.00000000 0.00000000 0.00000000 0.00000000 0.12624706 0.00000000
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Dynamical Matrix in cartesian axes
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q = ( 0.500000000 -0.144337567 0.000000000 )
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1 1
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1.18906105 0.00000000 -0.17080649 -0.05078682 0.00000000 0.00000000
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-0.17080649 0.05078682 0.91874562 0.00000000 0.00000000 0.00000000
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0.00000000 0.00000000 0.00000000 0.00000000 0.29469727 0.00000000
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1 2
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-0.16717230 0.05807253 -0.19117670 -0.16971340 0.00000000 0.00000000
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-0.18734210 -0.20809003 -0.40217598 -0.01952701 0.00000000 0.00000000
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0.00000000 0.00000000 0.00000000 0.00000000 -0.09588701 0.01715691
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2 1
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-0.16717230 -0.05807253 -0.18734210 0.20809003 0.00000000 0.00000000
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-0.19117670 0.16971340 -0.40217598 0.01952701 0.00000000 0.00000000
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0.00000000 0.00000000 0.00000000 0.00000000 -0.09588701 -0.01715691
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2 2
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1.29898718 0.00000000 -0.14669405 -0.01738115 0.00000000 0.00000000
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-0.14669405 0.01738115 1.05106251 0.00000000 0.00000000 0.00000000
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0.00000000 0.00000000 0.00000000 0.00000000 0.12624706 0.00000000
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Dynamical Matrix in cartesian axes
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q = ( -0.500000000 0.144337567 0.000000000 )
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1 1
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1.18906105 0.00000000 -0.17080649 0.05078682 0.00000000 0.00000000
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-0.17080649 -0.05078682 0.91874562 0.00000000 0.00000000 0.00000000
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0.00000000 0.00000000 0.00000000 0.00000000 0.29469727 0.00000000
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1 2
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-0.16717230 -0.05807253 -0.19117670 0.16971340 0.00000000 0.00000000
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-0.18734210 0.20809003 -0.40217598 0.01952701 0.00000000 0.00000000
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0.00000000 0.00000000 0.00000000 0.00000000 -0.09588701 -0.01715691
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2 1
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-0.16717230 0.05807253 -0.18734210 -0.20809003 0.00000000 0.00000000
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-0.19117670 -0.16971340 -0.40217598 -0.01952701 0.00000000 0.00000000
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0.00000000 0.00000000 0.00000000 0.00000000 -0.09588701 0.01715691
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2 2
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1.29898718 0.00000000 -0.14669405 0.01738115 0.00000000 0.00000000
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-0.14669405 -0.01738115 1.05106251 0.00000000 0.00000000 0.00000000
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0.00000000 0.00000000 0.00000000 0.00000000 0.12624706 0.00000000
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Dynamical Matrix in cartesian axes
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q = ( -0.500000000 -0.144337567 0.000000000 )
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1 1
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1.18906105 0.00000000 0.17080649 0.05078682 0.00000000 0.00000000
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0.17080649 -0.05078682 0.91874562 0.00000000 0.00000000 0.00000000
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0.00000000 0.00000000 0.00000000 0.00000000 0.29469727 0.00000000
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1 2
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-0.16717230 0.05807253 0.19117670 0.16971340 0.00000000 0.00000000
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0.18734210 0.20809003 -0.40217598 -0.01952701 0.00000000 0.00000000
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0.00000000 0.00000000 0.00000000 0.00000000 -0.09588701 0.01715691
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2 1
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-0.16717230 -0.05807253 0.18734210 -0.20809003 0.00000000 0.00000000
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0.19117670 -0.16971340 -0.40217598 0.01952701 0.00000000 0.00000000
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0.00000000 0.00000000 0.00000000 0.00000000 -0.09588701 -0.01715691
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2 2
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1.29898718 0.00000000 0.14669405 0.01738115 0.00000000 0.00000000
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0.14669405 -0.01738115 1.05106251 0.00000000 0.00000000 0.00000000
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0.00000000 0.00000000 0.00000000 0.00000000 0.12624706 0.00000000
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Dynamical Matrix in cartesian axes
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q = ( 0.500000000 0.144337567 0.000000000 )
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1 1
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1.18906105 0.00000000 0.17080649 -0.05078682 0.00000000 0.00000000
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0.17080649 0.05078682 0.91874562 0.00000000 0.00000000 0.00000000
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0.00000000 0.00000000 0.00000000 0.00000000 0.29469727 0.00000000
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1 2
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-0.16717230 -0.05807253 0.19117670 -0.16971340 0.00000000 0.00000000
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0.18734210 -0.20809003 -0.40217598 0.01952701 0.00000000 0.00000000
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0.00000000 0.00000000 0.00000000 0.00000000 -0.09588701 -0.01715691
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2 1
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-0.16717230 0.05807253 0.18734210 0.20809003 0.00000000 0.00000000
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0.19117670 0.16971340 -0.40217598 -0.01952701 0.00000000 0.00000000
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0.00000000 0.00000000 0.00000000 0.00000000 -0.09588701 0.01715691
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2 2
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1.29898718 0.00000000 0.14669405 -0.01738115 0.00000000 0.00000000
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0.14669405 0.01738115 1.05106251 0.00000000 0.00000000 0.00000000
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0.00000000 0.00000000 0.00000000 0.00000000 0.12624706 0.00000000
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Dynamical Matrix in cartesian axes
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q = ( 0.375000000 -0.360843918 0.000000000 )
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1 1
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1.13424724 0.00000000 -0.20245326 0.05078682 0.00000000 0.00000000
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-0.20245326 -0.05078682 0.97355943 0.00000000 0.00000000 0.00000000
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0.00000000 0.00000000 0.00000000 0.00000000 0.29469727 0.00000000
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1 2
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-0.01135264 0.24252926 -0.24162739 0.03339752 0.00000000 0.00000000
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-0.21720249 0.06324537 -0.36398159 0.18731657 0.00000000 0.00000000
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0.00000000 0.00000000 0.00000000 0.00000000 -0.05567059 0.07993412
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2 1
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-0.01135264 -0.24252926 -0.21720249 -0.06324537 0.00000000 0.00000000
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-0.24162739 -0.03339752 -0.36398159 -0.18731657 0.00000000 0.00000000
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0.00000000 0.00000000 0.00000000 0.00000000 -0.05567059 -0.07993412
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2 2
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1.24008445 0.00000000 -0.18070156 0.01738115 0.00000000 0.00000000
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-0.18070156 -0.01738115 1.10996524 0.00000000 0.00000000 0.00000000
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0.00000000 0.00000000 0.00000000 0.00000000 0.12624706 0.00000000
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Dynamical Matrix in cartesian axes
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q = ( -0.375000000 0.360843918 0.000000000 )
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1 1
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1.13424724 0.00000000 -0.20245326 -0.05078682 0.00000000 0.00000000
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-0.20245326 0.05078682 0.97355943 0.00000000 0.00000000 0.00000000
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0.00000000 0.00000000 0.00000000 0.00000000 0.29469727 0.00000000
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1 2
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-0.01135264 -0.24252926 -0.24162739 -0.03339752 0.00000000 0.00000000
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-0.21720249 -0.06324537 -0.36398159 -0.18731657 0.00000000 0.00000000
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0.00000000 0.00000000 0.00000000 0.00000000 -0.05567059 -0.07993412
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2 1
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-0.01135264 0.24252926 -0.21720249 0.06324537 0.00000000 0.00000000
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-0.24162739 0.03339752 -0.36398159 0.18731657 0.00000000 0.00000000
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0.00000000 0.00000000 0.00000000 0.00000000 -0.05567059 0.07993412
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2 2
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1.24008445 0.00000000 -0.18070156 -0.01738115 0.00000000 0.00000000
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-0.18070156 0.01738115 1.10996524 0.00000000 0.00000000 0.00000000
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0.00000000 0.00000000 0.00000000 0.00000000 0.12624706 0.00000000
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Diagonalizing the dynamical matrix
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q = ( 0.125000000 0.505181486 0.000000000 )
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**************************************************************************
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freq ( 1) = 8.481405 [THz] = 282.909228 [cm-1]
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( -0.000000 -0.000000 0.000000 0.000000 0.223530 -0.320953 )
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( -0.000000 0.000000 0.000000 0.000000 -0.920339 0.000000 )
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freq ( 2) = 18.820390 [THz] = 627.780620 [cm-1]
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( -0.136951 0.709762 -0.068052 -0.044775 0.000000 -0.000000 )
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( 0.426914 -0.533561 -0.061502 -0.011004 0.000000 0.000000 )
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freq ( 3) = 18.942441 [THz] = 631.851814 [cm-1]
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( -0.000000 -0.000000 0.000000 0.000000 0.543046 -0.779728 )
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( -0.000000 0.000000 0.000000 0.000000 0.311650 0.000000 )
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freq ( 4) = 32.081582 [THz] = 1070.126398 [cm-1]
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( 0.117311 0.077136 -0.163110 -0.497023 -0.000000 -0.000000 )
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( -0.038452 0.169734 -0.809556 -0.144853 0.000000 0.000000 )
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freq ( 5) = 37.460261 [THz] = 1249.539822 [cm-1]
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( -0.129579 0.721621 -0.263012 0.104979 0.000000 0.000000 )
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( -0.352150 0.486722 0.143897 0.025747 0.000000 0.000000 )
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freq ( 6) = 39.000160 [THz] = 1300.905303 [cm-1]
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( -0.211478 0.007995 0.189781 0.839070 -0.000000 -0.000000 )
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( -0.103017 -0.052752 -0.442157 -0.079114 0.000000 0.000000 )
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**************************************************************************
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