Mercurial > repos > muon-spectroscopy-computational-project > pm_nq
view test-data/Si.phonon @ 0:16ef6bc73b17 draft
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_nq commit 4f06b404d8b7fb83995f3052faa7e2ec7811f507
| author | muon-spectroscopy-computational-project |
|---|---|
| date | Fri, 03 Feb 2023 15:39:49 +0000 |
| parents | |
| children |
line wrap: on
line source
BEGIN header Number of ions 8 Number of branches 24 Number of wavevectors 1 Frequencies in cm-1 IR intensities in (D/A)**2/amu Raman activities in A**4 amu**(-1) Unit cell vectors (A) 5.475451 0.000000 0.000000 0.000000 5.475451 -0.000000 0.000000 -0.000000 5.475451 Fractional Co-ordinates 1 0.000000 0.000000 0.000000 Si 28.085500 2 0.750000 0.750000 0.250000 Si 28.085500 3 0.500000 0.000000 0.500000 Si 28.085500 4 0.750000 0.250000 0.750000 Si 28.085500 5 0.000000 0.500000 0.500000 Si 28.085500 6 0.250000 0.250000 0.250000 Si 28.085500 7 0.250000 0.750000 0.750000 Si 28.085500 8 0.500000 0.500000 0.000000 Si 28.085500 END header q-pt= 1 0.000000 0.000000 0.000000 1.0000000000 1 -0.026685 2 -0.026685 3 -0.026685 4 157.622629 5 157.622629 6 157.622629 7 157.622629 8 157.622629 9 157.622629 10 401.566554 11 401.566554 12 401.566554 13 401.566554 14 401.566554 15 401.566554 16 439.034474 17 439.034474 18 439.034474 19 439.034474 20 439.034474 21 439.034474 22 506.129854 23 506.129854 24 506.129854 Phonon Eigenvectors Mode Ion X Y Z 1 1 -0.340227668687 0.000000000000 0.096114539183 0.000000000000 0.002669984521 0.000000000000 1 2 -0.340227668687 0.000000000000 0.096114539183 0.000000000000 0.002669984521 0.000000000000 1 3 -0.340227668687 0.000000000000 0.096114539183 0.000000000000 0.002669984521 0.000000000000 1 4 -0.340227668687 0.000000000000 0.096114539183 0.000000000000 0.002669984521 0.000000000000 1 5 -0.340227668687 0.000000000000 0.096114539183 0.000000000000 0.002669984521 0.000000000000 1 6 -0.340227668687 0.000000000000 0.096114539183 0.000000000000 0.002669984521 0.000000000000 1 7 -0.340227668687 0.000000000000 0.096114539183 0.000000000000 0.002669984521 0.000000000000 1 8 -0.340227668687 0.000000000000 0.096114539183 0.000000000000 0.002669984521 0.000000000000 2 1 -0.089133908500 0.000000000000 -0.311592362421 0.000000000000 -0.141298782856 0.000000000000 2 2 -0.089133908500 0.000000000000 -0.311592362421 0.000000000000 -0.141298782856 0.000000000000 2 3 -0.089133908500 0.000000000000 -0.311592362421 0.000000000000 -0.141298782856 0.000000000000 2 4 -0.089133908500 0.000000000000 -0.311592362421 0.000000000000 -0.141298782856 0.000000000000 2 5 -0.089133908500 0.000000000000 -0.311592362421 0.000000000000 -0.141298782856 0.000000000000 2 6 -0.089133908500 0.000000000000 -0.311592362421 0.000000000000 -0.141298782856 0.000000000000 2 7 -0.089133908500 0.000000000000 -0.311592362421 0.000000000000 -0.141298782856 0.000000000000 2 8 -0.089133908500 0.000000000000 -0.311592362421 0.000000000000 -0.141298782856 0.000000000000 3 1 0.036059392884 0.000000000000 0.136646240485 0.000000000000 -0.324079504360 0.000000000000 3 2 0.036059392884 0.000000000000 0.136646240485 0.000000000000 -0.324079504360 0.000000000000 3 3 0.036059392884 0.000000000000 0.136646240485 0.000000000000 -0.324079504360 0.000000000000 3 4 0.036059392884 0.000000000000 0.136646240485 0.000000000000 -0.324079504360 0.000000000000 3 5 0.036059392884 0.000000000000 0.136646240485 0.000000000000 -0.324079504360 0.000000000000 3 6 0.036059392884 0.000000000000 0.136646240485 0.000000000000 -0.324079504360 0.000000000000 3 7 0.036059392884 0.000000000000 0.136646240485 0.000000000000 -0.324079504360 0.000000000000 3 8 0.036059392884 0.000000000000 0.136646240485 0.000000000000 -0.324079504360 0.000000000000 4 1 -0.182297274887 0.000000000000 -0.326388926442 0.000000000000 -0.030780308929 0.000000000000 4 2 -0.043871537154 0.000000000000 -0.131061761840 0.000000000000 0.302972593405 0.000000000000 4 3 0.175384665780 0.000000000000 0.326388926442 0.000000000000 0.064778108058 0.000000000000 4 4 0.043871537154 0.000000000000 0.226620178827 0.000000000000 0.296059984298 0.000000000000 4 5 0.182297274887 0.000000000000 -0.272643651262 0.000000000000 -0.064778108058 0.000000000000 4 6 -0.009873738026 0.000000000000 -0.226620178827 0.000000000000 -0.302972593405 0.000000000000 4 7 0.009873738026 0.000000000000 0.131061761840 0.000000000000 -0.296059984298 0.000000000000 4 8 -0.175384665780 0.000000000000 0.272643651262 0.000000000000 0.030780308929 0.000000000000 5 1 -0.132491995864 0.000000000000 0.285319917483 0.000000000000 0.002981152469 0.000000000000 5 2 0.404103017880 0.000000000000 -0.137331818446 0.000000000000 0.116924430284 0.000000000000 5 3 -0.053323007168 0.000000000000 -0.285319917483 0.000000000000 -0.192513495728 0.000000000000 5 4 -0.404103017880 0.000000000000 -0.058162829751 0.000000000000 -0.068890572748 0.000000000000 5 5 0.132491995864 0.000000000000 -0.333353775018 0.000000000000 0.192513495728 0.000000000000 5 6 0.214570674621 0.000000000000 0.058162829751 0.000000000000 -0.116924430284 0.000000000000 5 7 -0.214570674621 0.000000000000 0.137331818446 0.000000000000 0.068890572748 0.000000000000 5 8 0.053323007168 0.000000000000 0.333353775018 0.000000000000 -0.002981152469 0.000000000000 6 1 -0.330974945474 0.000000000000 0.082669865144 0.000000000000 -0.004795280724 0.000000000000 6 2 -0.009726139016 0.000000000000 -0.349510372683 0.000000000000 -0.115726712093 0.000000000000 6 3 0.236842094706 0.000000000000 -0.082669865144 0.000000000000 -0.135998985909 0.000000000000 6 4 0.009726139016 0.000000000000 0.218306667498 0.000000000000 -0.209859562861 0.000000000000 6 5 0.330974945474 0.000000000000 0.242916409810 0.000000000000 0.135998985909 0.000000000000 6 6 -0.150520405650 0.000000000000 -0.218306667498 0.000000000000 0.115726712093 0.000000000000 6 7 0.150520405650 0.000000000000 0.349510372683 0.000000000000 0.209859562861 0.000000000000 6 8 -0.236842094706 0.000000000000 -0.242916409810 0.000000000000 0.004795280724 0.000000000000 7 1 0.235321223530 0.000000000000 -0.129339369513 0.000000000000 -0.020592443746 0.000000000000 7 2 0.142989779963 0.000000000000 -0.142794304481 0.000000000000 -0.126378822279 0.000000000000 7 3 0.146536031466 0.000000000000 0.129339369513 0.000000000000 -0.394966244771 0.000000000000 7 4 -0.142989779963 0.000000000000 -0.231579496545 0.000000000000 0.255478432716 0.000000000000 7 5 -0.235321223530 0.000000000000 0.000239759077 0.000000000000 0.394966244771 0.000000000000 7 6 -0.272568908554 0.000000000000 0.231579496545 0.000000000000 0.126378822279 0.000000000000 7 7 0.272568908554 0.000000000000 0.142794304481 0.000000000000 -0.255478432716 0.000000000000 7 8 -0.146536031466 0.000000000000 -0.000239759077 0.000000000000 0.020592443746 0.000000000000 8 1 0.185176000660 0.000000000000 0.195142948157 0.000000000000 -0.015178076462 0.000000000000 8 2 0.049146520265 0.000000000000 0.006983143136 0.000000000000 -0.339367361877 0.000000000000 8 3 0.371324143718 0.000000000000 -0.195142948157 0.000000000000 0.184936352869 0.000000000000 8 4 -0.049146520265 0.000000000000 0.193131286195 0.000000000000 0.217132782501 0.000000000000 8 5 -0.185176000660 0.000000000000 -0.072908368781 0.000000000000 -0.184936352869 0.000000000000 8 6 0.218904796673 0.000000000000 -0.193131286195 0.000000000000 0.339367361877 0.000000000000 8 7 -0.218904796673 0.000000000000 -0.006983143136 0.000000000000 -0.217132782501 0.000000000000 8 8 -0.371324143718 0.000000000000 0.072908368781 0.000000000000 0.015178076462 0.000000000000 9 1 -0.001711901106 0.000000000000 0.020471054186 0.000000000000 -0.498363590013 0.000000000000 9 2 0.248636247880 0.000000000000 0.267144732182 0.000000000000 -0.001341763030 0.000000000000 9 3 -0.030793990728 0.000000000000 -0.020471054186 0.000000000000 0.006843784730 0.000000000000 9 4 -0.248636247880 0.000000000000 0.238062642560 0.000000000000 -0.033847654865 0.000000000000 9 5 0.001711901106 0.000000000000 0.014718363709 0.000000000000 -0.006843784730 0.000000000000 9 6 -0.242883557403 0.000000000000 -0.238062642560 0.000000000000 0.001341763030 0.000000000000 9 7 0.242883557403 0.000000000000 -0.267144732182 0.000000000000 0.033847654865 0.000000000000 9 8 0.030793990728 0.000000000000 -0.014718363709 0.000000000000 0.498363590013 0.000000000000 10 1 -0.071469854734 0.000000000000 -0.200185733032 0.000000000000 -0.092562301445 0.000000000000 10 2 0.152390703553 0.000000000000 0.389313256793 0.000000000000 0.146499877343 0.000000000000 10 3 0.071469854734 0.000000000000 -0.200185733032 0.000000000000 0.092562301445 0.000000000000 10 4 0.152390703553 0.000000000000 -0.389313256793 0.000000000000 -0.146499877343 0.000000000000 10 5 -0.071469854734 0.000000000000 0.200185733032 0.000000000000 0.092562301445 0.000000000000 10 6 -0.152390703553 0.000000000000 -0.389313256793 0.000000000000 0.146499877343 0.000000000000 10 7 -0.152390703553 0.000000000000 0.389313256793 0.000000000000 -0.146499877343 0.000000000000 10 8 0.071469854734 0.000000000000 0.200185733032 0.000000000000 -0.092562301445 0.000000000000 11 1 -0.346498593415 0.000000000000 -0.197382238223 0.000000000000 -0.000002459130 0.000000000000 11 2 0.197227688311 0.000000000000 -0.203269326797 0.000000000000 -0.103739079117 0.000000000000 11 3 0.346498593415 0.000000000000 -0.197382238223 0.000000000000 0.000002459130 0.000000000000 11 4 0.197227688311 0.000000000000 0.203269326797 0.000000000000 0.103739079117 0.000000000000 11 5 -0.346498593415 0.000000000000 0.197382238223 0.000000000000 0.000002459130 0.000000000000 11 6 -0.197227688311 0.000000000000 0.203269326797 0.000000000000 -0.103739079117 0.000000000000 11 7 -0.197227688311 0.000000000000 -0.203269326797 0.000000000000 0.103739079117 0.000000000000 11 8 0.346498593415 0.000000000000 0.197382238223 0.000000000000 -0.000002459130 0.000000000000 12 1 -0.005574303218 0.000000000000 -0.239293319474 0.000000000000 -0.001217306297 0.000000000000 12 2 -0.298805735015 0.000000000000 0.106758325853 0.000000000000 -0.303354487601 0.000000000000 12 3 0.005574303218 0.000000000000 -0.239293319474 0.000000000000 0.001217306297 0.000000000000 12 4 -0.298805735015 0.000000000000 -0.106758325853 0.000000000000 0.303354487601 0.000000000000 12 5 -0.005574303218 0.000000000000 0.239293319474 0.000000000000 0.001217306297 0.000000000000 12 6 0.298805735015 0.000000000000 -0.106758325853 0.000000000000 -0.303354487601 0.000000000000 12 7 0.298805735015 0.000000000000 0.106758325853 0.000000000000 0.303354487601 0.000000000000 12 8 0.005574303218 0.000000000000 0.239293319474 0.000000000000 -0.001217306297 0.000000000000 13 1 0.013439419884 0.000000000000 0.038038826050 0.000000000000 -0.491355632232 0.000000000000 13 2 -0.028270289776 0.000000000000 -0.073794565896 0.000000000000 -0.026405021104 0.000000000000 13 3 -0.013439419884 0.000000000000 0.038038826050 0.000000000000 0.491355632232 0.000000000000 13 4 -0.028270289776 0.000000000000 0.073794565896 0.000000000000 0.026405021104 0.000000000000 13 5 0.013439419884 0.000000000000 -0.038038826050 0.000000000000 0.491355632232 0.000000000000 13 6 0.028270289776 0.000000000000 0.073794565896 0.000000000000 -0.026405021104 0.000000000000 13 7 0.028270289776 0.000000000000 -0.073794565896 0.000000000000 0.026405021104 0.000000000000 13 8 -0.013439419884 0.000000000000 -0.038038826050 0.000000000000 -0.491355632232 0.000000000000 14 1 -0.352047333776 0.000000000000 0.221508058959 0.000000000000 0.000100618715 0.000000000000 14 2 -0.236572906090 0.000000000000 0.103783319734 0.000000000000 0.101287349270 0.000000000000 14 3 0.352047333776 0.000000000000 0.221508058959 0.000000000000 -0.000100618715 0.000000000000 14 4 -0.236572906090 0.000000000000 -0.103783319734 0.000000000000 -0.101287349270 0.000000000000 14 5 -0.352047333776 0.000000000000 -0.221508058959 0.000000000000 -0.000100618715 0.000000000000 14 6 0.236572906090 0.000000000000 -0.103783319734 0.000000000000 0.101287349270 0.000000000000 14 7 0.236572906090 0.000000000000 0.103783319734 0.000000000000 -0.101287349270 0.000000000000 14 8 0.352047333776 0.000000000000 -0.221508058959 0.000000000000 0.000100618715 0.000000000000 15 1 -0.026110697871 0.000000000000 0.251379909915 0.000000000000 -0.000609146737 0.000000000000 15 2 0.204517715557 0.000000000000 0.171763830066 0.000000000000 -0.338815129522 0.000000000000 15 3 0.026110697871 0.000000000000 0.251379909915 0.000000000000 0.000609146737 0.000000000000 15 4 0.204517715557 0.000000000000 -0.171763830066 0.000000000000 0.338815129522 0.000000000000 15 5 -0.026110697871 0.000000000000 -0.251379909915 0.000000000000 0.000609146737 0.000000000000 15 6 -0.204517715557 0.000000000000 -0.171763830066 0.000000000000 -0.338815129522 0.000000000000 15 7 -0.204517715557 0.000000000000 0.171763830066 0.000000000000 0.338815129522 0.000000000000 15 8 0.026110697871 0.000000000000 -0.251379909915 0.000000000000 -0.000609146737 0.000000000000 16 1 -0.208775137152 0.000000000000 -0.060730275996 0.000000000000 -0.000677284017 0.000000000000 16 2 -0.084847009412 0.000000000000 0.404445346604 0.000000000000 0.050770208060 0.000000000000 16 3 0.244530147326 0.000000000000 0.060730275996 0.000000000000 -0.356262692746 0.000000000000 16 4 0.084847009412 0.000000000000 -0.048859937875 0.000000000000 0.015015197886 0.000000000000 16 5 0.208775137152 0.000000000000 0.126515681942 0.000000000000 0.356262692746 0.000000000000 16 6 0.272092967350 0.000000000000 0.048859937875 0.000000000000 -0.050770208060 0.000000000000 16 7 -0.272092967350 0.000000000000 -0.404445346604 0.000000000000 -0.015015197886 0.000000000000 16 8 -0.244530147326 0.000000000000 -0.126515681942 0.000000000000 0.000677284017 0.000000000000 17 1 0.025827171463 0.000000000000 -0.218108388010 0.000000000000 0.015063824390 0.000000000000 17 2 0.148530472791 0.000000000000 -0.111643409471 0.000000000000 -0.170457977616 0.000000000000 17 3 -0.363802500425 0.000000000000 0.218108388010 0.000000000000 -0.151279028557 0.000000000000 17 4 -0.148530472791 0.000000000000 0.277986262418 0.000000000000 0.167517351346 0.000000000000 17 5 -0.025827171463 0.000000000000 0.215167761739 0.000000000000 0.151279028557 0.000000000000 17 6 0.284745676958 0.000000000000 -0.277986262418 0.000000000000 0.170457977616 0.000000000000 17 7 -0.284745676958 0.000000000000 0.111643409471 0.000000000000 -0.167517351346 0.000000000000 17 8 0.363802500425 0.000000000000 -0.215167761739 0.000000000000 -0.015063824390 0.000000000000 18 1 -0.001096068806 0.000000000000 0.034438078500 0.000000000000 -0.497045201869 0.000000000000 18 2 -0.248242199026 0.000000000000 -0.255335973546 0.000000000000 0.026809038992 0.000000000000 18 3 -0.017653479047 0.000000000000 -0.034438078500 0.000000000000 -0.002930665019 0.000000000000 18 4 0.248242199026 0.000000000000 -0.238778563304 0.000000000000 0.045558586845 0.000000000000 18 5 0.001096068806 0.000000000000 0.037929547336 0.000000000000 0.002930665019 0.000000000000 18 6 0.251733667862 0.000000000000 0.238778563304 0.000000000000 -0.026809038992 0.000000000000 18 7 -0.251733667862 0.000000000000 0.255335973546 0.000000000000 -0.045558586845 0.000000000000 18 8 0.017653479047 0.000000000000 -0.037929547336 0.000000000000 0.497045201869 0.000000000000 19 1 -0.064063523685 0.000000000000 0.389128958438 0.000000000000 0.051899576092 0.000000000000 19 2 -0.009551099670 0.000000000000 0.008978205176 0.000000000000 0.272592964167 0.000000000000 19 3 -0.072863591778 0.000000000000 -0.389128958438 0.000000000000 0.025143097647 0.000000000000 19 4 0.009551099670 0.000000000000 0.017778273269 0.000000000000 0.409520079630 0.000000000000 19 5 0.064063523685 0.000000000000 0.292984085358 0.000000000000 -0.025143097647 0.000000000000 19 6 -0.086593773410 0.000000000000 -0.017778273269 0.000000000000 -0.272592964167 0.000000000000 19 7 0.086593773410 0.000000000000 -0.008978205176 0.000000000000 -0.409520079630 0.000000000000 19 8 0.072863591778 0.000000000000 -0.292984085358 0.000000000000 -0.051899576092 0.000000000000 20 1 0.446781462372 0.000000000000 0.018548437947 0.000000000000 0.005000639485 0.000000000000 20 2 -0.010041451739 0.000000000000 -0.087027547340 0.000000000000 0.363260261754 0.000000000000 20 3 0.142786787302 0.000000000000 -0.018548437947 0.000000000000 -0.124938940905 0.000000000000 20 4 0.010041451739 0.000000000000 0.216967127730 0.000000000000 -0.226307987919 0.000000000000 20 5 -0.446781462372 0.000000000000 0.118403835888 0.000000000000 0.124938940905 0.000000000000 20 6 0.109896849681 0.000000000000 -0.216967127730 0.000000000000 -0.363260261754 0.000000000000 20 7 -0.109896849681 0.000000000000 0.087027547340 0.000000000000 0.226307987919 0.000000000000 20 8 -0.142786787302 0.000000000000 -0.118403835888 0.000000000000 -0.005000639485 0.000000000000 21 1 -0.045020970320 0.000000000000 -0.213984094178 0.000000000000 -0.000342616356 0.000000000000 21 2 0.398652028730 0.000000000000 -0.033299387105 0.000000000000 0.106690193484 0.000000000000 21 3 0.178448683872 0.000000000000 0.213984094178 0.000000000000 0.289725812046 0.000000000000 21 4 -0.398652028730 0.000000000000 -0.256769041297 0.000000000000 -0.026737520068 0.000000000000 21 5 0.045020970320 0.000000000000 0.293936767593 0.000000000000 -0.289725812046 0.000000000000 21 6 0.109268833041 0.000000000000 0.256769041297 0.000000000000 -0.106690193484 0.000000000000 21 7 -0.109268833041 0.000000000000 0.033299387105 0.000000000000 0.026737520068 0.000000000000 21 8 -0.178448683872 0.000000000000 -0.293936767593 0.000000000000 0.000342616356 0.000000000000 22 1 -0.045369375576 0.000000000000 0.349316394268 0.000000000000 0.030326167835 0.000000000000 22 2 0.045369375576 0.000000000000 -0.349316394268 0.000000000000 -0.030326167835 0.000000000000 22 3 -0.045369375576 0.000000000000 0.349316394268 0.000000000000 0.030326167835 0.000000000000 22 4 0.045369375576 0.000000000000 -0.349316394268 0.000000000000 -0.030326167835 0.000000000000 22 5 -0.045369375576 0.000000000000 0.349316394268 0.000000000000 0.030326167835 0.000000000000 22 6 0.045369375576 0.000000000000 -0.349316394268 0.000000000000 -0.030326167835 0.000000000000 22 7 0.045369375576 0.000000000000 -0.349316394268 0.000000000000 -0.030326167835 0.000000000000 22 8 -0.045369375576 0.000000000000 0.349316394268 0.000000000000 0.030326167835 0.000000000000 23 1 0.195502118074 0.000000000000 0.050586421848 0.000000000000 -0.290206712109 0.000000000000 23 2 -0.195502118074 0.000000000000 -0.050586421848 0.000000000000 0.290206712109 0.000000000000 23 3 0.195502118074 0.000000000000 0.050586421848 0.000000000000 -0.290206712109 0.000000000000 23 4 -0.195502118074 0.000000000000 -0.050586421848 0.000000000000 0.290206712109 0.000000000000 23 5 0.195502118074 0.000000000000 0.050586421848 0.000000000000 -0.290206712109 0.000000000000 23 6 -0.195502118074 0.000000000000 -0.050586421848 0.000000000000 0.290206712109 0.000000000000 23 7 -0.195502118074 0.000000000000 -0.050586421848 0.000000000000 0.290206712109 0.000000000000 23 8 0.195502118074 0.000000000000 0.050586421848 0.000000000000 -0.290206712109 0.000000000000 24 1 -0.291067932945 0.000000000000 -0.020471214431 0.000000000000 -0.199650664389 0.000000000000 24 2 0.291067932945 0.000000000000 0.020471214431 0.000000000000 0.199650664389 0.000000000000 24 3 -0.291067932945 0.000000000000 -0.020471214431 0.000000000000 -0.199650664389 0.000000000000 24 4 0.291067932945 0.000000000000 0.020471214431 0.000000000000 0.199650664389 0.000000000000 24 5 -0.291067932945 0.000000000000 -0.020471214431 0.000000000000 -0.199650664389 0.000000000000 24 6 0.291067932945 0.000000000000 0.020471214431 0.000000000000 0.199650664389 0.000000000000 24 7 0.291067932945 0.000000000000 0.020471214431 0.000000000000 0.199650664389 0.000000000000 24 8 -0.291067932945 0.000000000000 -0.020471214431 0.000000000000 -0.199650664389 0.000000000000