Mercurial > repos > muon-spectroscopy-computational-project > pm_nq
view test-data/Si.phonon @ 2:37a2a5686710 draft default tip
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_nq commit 389608650050596b28bc0c055de9f98c513a6f65
| author | muon-spectroscopy-computational-project |
|---|---|
| date | Fri, 26 Jul 2024 12:57:47 +0000 |
| parents | 16ef6bc73b17 |
| children |
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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 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