Mercurial > repos > muon-spectroscopy-computational-project > pm_nq

comparison test-data/Si.phonon @ 0:16ef6bc73b17 draft

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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
comparison
equal deleted inserted replaced
-1:000000000000 0:16ef6bc73b17
1 BEGIN header
2 Number of ions 8
3 Number of branches 24
4 Number of wavevectors 1
5 Frequencies in cm-1
6 IR intensities in (D/A)**2/amu
7 Raman activities in A**4 amu**(-1)
8 Unit cell vectors (A)
9 5.475451 0.000000 0.000000
10 0.000000 5.475451 -0.000000
11 0.000000 -0.000000 5.475451
12 Fractional Co-ordinates
13 1 0.000000 0.000000 0.000000 Si 28.085500
14 2 0.750000 0.750000 0.250000 Si 28.085500
15 3 0.500000 0.000000 0.500000 Si 28.085500
16 4 0.750000 0.250000 0.750000 Si 28.085500
17 5 0.000000 0.500000 0.500000 Si 28.085500
18 6 0.250000 0.250000 0.250000 Si 28.085500
19 7 0.250000 0.750000 0.750000 Si 28.085500
20 8 0.500000 0.500000 0.000000 Si 28.085500
21 END header
22 q-pt= 1 0.000000 0.000000 0.000000 1.0000000000
23 1 -0.026685
24 2 -0.026685
25 3 -0.026685
26 4 157.622629
27 5 157.622629
28 6 157.622629
29 7 157.622629
30 8 157.622629
31 9 157.622629
32 10 401.566554
33 11 401.566554
34 12 401.566554
35 13 401.566554
36 14 401.566554
37 15 401.566554
38 16 439.034474
39 17 439.034474
40 18 439.034474
41 19 439.034474
42 20 439.034474
43 21 439.034474
44 22 506.129854
45 23 506.129854
46 24 506.129854
47 Phonon Eigenvectors
48 Mode Ion X Y Z
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50 1 2 -0.340227668687 0.000000000000 0.096114539183 0.000000000000 0.002669984521 0.000000000000
51 1 3 -0.340227668687 0.000000000000 0.096114539183 0.000000000000 0.002669984521 0.000000000000
52 1 4 -0.340227668687 0.000000000000 0.096114539183 0.000000000000 0.002669984521 0.000000000000
53 1 5 -0.340227668687 0.000000000000 0.096114539183 0.000000000000 0.002669984521 0.000000000000
54 1 6 -0.340227668687 0.000000000000 0.096114539183 0.000000000000 0.002669984521 0.000000000000
55 1 7 -0.340227668687 0.000000000000 0.096114539183 0.000000000000 0.002669984521 0.000000000000
56 1 8 -0.340227668687 0.000000000000 0.096114539183 0.000000000000 0.002669984521 0.000000000000
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58 2 2 -0.089133908500 0.000000000000 -0.311592362421 0.000000000000 -0.141298782856 0.000000000000
59 2 3 -0.089133908500 0.000000000000 -0.311592362421 0.000000000000 -0.141298782856 0.000000000000
60 2 4 -0.089133908500 0.000000000000 -0.311592362421 0.000000000000 -0.141298782856 0.000000000000
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62 2 6 -0.089133908500 0.000000000000 -0.311592362421 0.000000000000 -0.141298782856 0.000000000000
63 2 7 -0.089133908500 0.000000000000 -0.311592362421 0.000000000000 -0.141298782856 0.000000000000
64 2 8 -0.089133908500 0.000000000000 -0.311592362421 0.000000000000 -0.141298782856 0.000000000000
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