Mercurial > repos > muon-spectroscopy-computational-project > pm_nq
diff 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 |
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--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/Si.phonon Fri Feb 03 15:39:49 2023 +0000 @@ -0,0 +1,240 @@ + 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 + 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