vibrations¶
| Type | Status |
|---|---|
| CML extraction template |  |
| HTML5 representation | |
| Attribute | Value |
|---|---|
| source | VASP outcar |
| id | vibrations |
| name | Frequencies |
| pattern | \s*Eigenvectors\sand\seigenvalues\sof\sthe\sdynamical\smatrix.* |
| endPattern | \s*Eigenvectors\safter\sdivision\sby\sSQRT.* |
| endPattern2 | \s*Finite\sdifferences.* |
| repeat | * |
| xml:base | vibrations.xml |
Input
Eigenvectors and eigenvalues of the dynamical matrix
----------------------------------------------------
1 f = 44.364320 THz 278.749247 2PiTHz 1479.834397 cm-1 183.476147 meV
X Y Z dx dy dz
0.000606 2.164506 6.405331 0 0 0
0.000078 6.505337 6.418373 0 0 0
0.000484 10.847335 6.414033 0 0 0
4.324474 2.157623 6.403692 0 0 0
4.241271 6.505156 6.421956 0 0 0
4.324980 10.852907 6.411993 0 0 0
8.685894 2.158179 6.411965 0 0 0
8.769192 6.505384 6.422971 0 0 0
8.686007 10.852952 6.413263 0 0 0
2.164506 0.000606 6.405331 0 0 0
2.157623 4.324474 6.403692 0 0 0
2.158179 8.685894 6.411965 0 0 0
6.505337 0.000078 6.418373 0 0 0
6.505156 4.241271 6.421956 0 0 0
6.505384 8.769192 6.422971 0 0 0
10.847335 0.000484 6.414033 0 0 0
10.852907 4.324980 6.411993 0 0 0
10.852952 8.686007 6.413263 0 0 0
2.165748 2.165748 4.298668 0 0 0
2.156118 6.506241 4.298505 0 0 0
2.165837 10.844361 4.303236 0 0 0
6.506241 2.156118 4.298505 0 0 0
6.505601 6.505601 4.277269 0 0 0
6.505689 10.854534 4.299719 0 0 0
10.844361 2.165837 4.303236 0 0 0
10.854534 6.505689 4.299719 0 0 0
10.845229 10.845229 4.304646 0 0 0
13.009972 13.009972 4.302453 0 0 0
13.009588 4.334839 4.303048 0 0 0
0.000029 8.677507 4.305504 0 0 0
4.334839 13.009588 4.303048 0 0 0
4.335022 4.335022 4.313424 0 0 0
4.334102 8.676873 4.315829 0 0 0
8.677507 0.000029 4.305504 0 0 0
8.676873 4.334102 4.315829 0 0 0
8.676897 8.676897 4.316352 0 0 0
0.000000 2.168500 2.172136 0 0 0
0.000000 6.505500 2.172136 0 0 0
0.000000 10.842500 2.172136 0 0 0
4.337000 2.168500 2.172136 0 0 0
4.337000 6.505500 2.172136 0 0 0
4.337000 10.842500 2.172136 0 0 0
8.674000 2.168500 2.172136 0 0 0
8.674000 6.505500 2.172136 0 0 0
8.674000 10.842500 2.172136 0 0 0
2.168500 0.000000 2.172136 0 0 0
2.168500 4.337000 2.172136 0 0 0
2.168500 8.674000 2.172136 0 0 0
6.505500 0.000000 2.172136 0 0 0
6.505500 4.337000 2.172136 0 0 0
6.505500 8.674000 2.172136 0 0 0
10.842500 0.000000 2.172136 0 0 0
10.842500 4.337000 2.172136 0 0 0
10.842500 8.674000 2.172136 0 0 0
2.168500 2.168500 0.000000 0 0 0
2.168500 6.505500 0.000000 0 0 0
2.168500 10.842500 0.000000 0 0 0
6.505500 2.168500 0.000000 0 0 0
6.505500 6.505500 0.000000 0 0 0
6.505500 10.842500 0.000000 0 0 0
10.842500 2.168500 0.000000 0 0 0
10.842500 6.505500 0.000000 0 0 0
10.842500 10.842500 0.000000 0 0 0
0.000000 0.000000 0.000000 0 0 0
0.000000 4.337000 0.000000 0 0 0
0.000000 8.674000 0.000000 0 0 0
4.337000 0.000000 0.000000 0 0 0
4.337000 4.337000 0.000000 0 0 0
4.337000 8.674000 0.000000 0 0 0
8.674000 0.000000 0.000000 0 0 0
8.674000 4.337000 0.000000 0 0 0
8.674000 8.674000 0.000000 0 0 0
2.163591 2.163591 6.496087 0 0 0
2.164847 6.505480 6.532518 0 0 0
2.163993 10.847098 6.523823 0 0 0
6.505480 2.164847 6.532518 0 0 0
6.505102 6.505102 6.793139 0 0 0
6.505398 10.845996 6.534505 0 0 0
10.847098 2.163993 6.523823 0 0 0
10.845996 6.505398 6.534505 0 0 0
10.847552 10.847552 6.525960 0 0 0
0.001339 0.001339 6.528029 0 0 0
0.000530 4.332253 6.522462 0 0 0
0.000221 8.678289 6.525772 0 0 0
4.332253 0.000530 6.522462 0 0 0
4.315699 4.315699 6.518743 0 0 0
4.316935 8.693738 6.520013 0 0 0
8.678289 0.000221 6.525772 0 0 0
8.693738 4.316935 6.520013 0 0 0
8.693927 8.693927 6.520465 0 0 0
13.009202 2.166399 4.320455 0 0 0
13.010511 6.505898 4.329752 0 0 0
13.010633 10.844448 4.325020 0 0 0
4.337210 2.165103 4.322075 0 0 0
4.345077 6.505528 4.352893 0 0 0
4.335946 10.845325 4.326338 0 0 0
8.675509 2.165231 4.326652 0 0 0
8.666189 6.505749 4.353457 0 0 0
8.675643 10.845535 4.327147 0 0 0
2.166399 13.009202 4.320455 0 0 0
2.165103 4.337210 4.322075 0 0 0
2.165231 8.675509 4.326652 0 0 0
6.505898 13.010511 4.329752 0 0 0
6.505528 4.345077 4.352893 0 0 0
6.505749 8.666189 4.353457 0 0 0
10.844448 13.010633 4.325020 0 0 0
10.845325 4.335946 4.326338 0 0 0
10.845535 8.675643 4.327147 0 0 0
2.168500 2.168500 2.146395 0 0 0
2.168500 6.505500 2.146395 0 0 0
2.168500 10.842500 2.146395 0 0 0
6.505500 2.168500 2.146395 0 0 0
6.505500 6.505500 2.146395 0 0 0
6.505500 10.842500 2.146395 0 0 0
10.842500 2.168500 2.146395 0 0 0
10.842500 6.505500 2.146395 0 0 0
10.842500 10.842500 2.146395 0 0 0
0.000000 0.000000 2.146395 0 0 0
0.000000 4.337000 2.146395 0 0 0
0.000000 8.674000 2.146395 0 0 0
4.337000 0.000000 2.146395 0 0 0
4.337000 4.337000 2.146395 0 0 0
4.337000 8.674000 2.146395 0 0 0
8.674000 0.000000 2.146395 0 0 0
8.674000 4.337000 2.146395 0 0 0
8.674000 8.674000 2.146395 0 0 0
0.000000 2.168500 0.000000 0 0 0
0.000000 6.505500 0.000000 0 0 0
0.000000 10.842500 0.000000 0 0 0
4.337000 2.168500 0.000000 0 0 0
4.337000 6.505500 0.000000 0 0 0
4.337000 10.842500 0.000000 0 0 0
8.674000 2.168500 0.000000 0 0 0
8.674000 6.505500 0.000000 0 0 0
8.674000 10.842500 0.000000 0 0 0
2.168500 0.000000 0.000000 0 0 0
2.168500 4.337000 0.000000 0 0 0
2.168500 8.674000 0.000000 0 0 0
6.505500 0.000000 0.000000 0 0 0
6.505500 4.337000 0.000000 0 0 0
6.505500 8.674000 0.000000 0 0 0
10.842500 0.000000 0.000000 0 0 0
10.842500 4.337000 0.000000 0 0 0
10.842500 8.674000 0.000000 0 0 0
2.747090 2.560761 8.079905 0.086792 0.059775 0.054506
2.123461 3.159979 8.997955 -0.124437 0.014775 0.068483
3.929564 3.282697 7.985417 0.181883 -0.564416 -0.783507
8.693927 8.693927 7.793139 0 0 0
2 f = 41.563851 THz 261.153381 2PiTHz 1386.420807 cm-1 171.894334 meV
X Y Z dx dy dz
0.000606 2.164506 6.405331 0 0 0
0.000078 6.505337 6.418373 0 0 0
0.000484 10.847335 6.414033 0 0 0
4.324474 2.157623 6.403692 0 0 0
4.241271 6.505156 6.421956 0 0 0
4.324980 10.852907 6.411993 0 0 0
8.685894 2.158179 6.411965 0 0 0
8.769192 6.505384 6.422971 0 0 0
8.686007 10.852952 6.413263 0 0 0
2.164506 0.000606 6.405331 0 0 0
2.157623 4.324474 6.403692 0 0 0
2.158179 8.685894 6.411965 0 0 0
6.505337 0.000078 6.418373 0 0 0
6.505156 4.241271 6.421956 0 0 0
6.505384 8.769192 6.422971 0 0 0
10.847335 0.000484 6.414033 0 0 0
10.852907 4.324980 6.411993 0 0 0
10.852952 8.686007 6.413263 0 0 0
2.165748 2.165748 4.298668 0 0 0
2.156118 6.506241 4.298505 0 0 0
2.165837 10.844361 4.303236 0 0 0
6.506241 2.156118 4.298505 0 0 0
6.505601 6.505601 4.277269 0 0 0
6.505689 10.854534 4.299719 0 0 0
10.844361 2.165837 4.303236 0 0 0
10.854534 6.505689 4.299719 0 0 0
10.845229 10.845229 4.304646 0 0 0
13.009972 13.009972 4.302453 0 0 0
13.009588 4.334839 4.303048 0 0 0
0.000029 8.677507 4.305504 0 0 0
4.334839 13.009588 4.303048 0 0 0
4.335022 4.335022 4.313424 0 0 0
4.334102 8.676873 4.315829 0 0 0
8.677507 0.000029 4.305504 0 0 0
8.676873 4.334102 4.315829 0 0 0
8.676897 8.676897 4.316352 0 0 0
0.000000 2.168500 2.172136 0 0 0
0.000000 6.505500 2.172136 0 0 0
0.000000 10.842500 2.172136 0 0 0
4.337000 2.168500 2.172136 0 0 0
4.337000 6.505500 2.172136 0 0 0
4.337000 10.842500 2.172136 0 0 0
8.674000 2.168500 2.172136 0 0 0
8.674000 6.505500 2.172136 0 0 0
8.674000 10.842500 2.172136 0 0 0
2.168500 0.000000 2.172136 0 0 0
2.168500 4.337000 2.172136 0 0 0
2.168500 8.674000 2.172136 0 0 0
6.505500 0.000000 2.172136 0 0 0
6.505500 4.337000 2.172136 0 0 0
6.505500 8.674000 2.172136 0 0 0
10.842500 0.000000 2.172136 0 0 0
10.842500 4.337000 2.172136 0 0 0
10.842500 8.674000 2.172136 0 0 0
2.168500 2.168500 0.000000 0 0 0
2.168500 6.505500 0.000000 0 0 0
2.168500 10.842500 0.000000 0 0 0
6.505500 2.168500 0.000000 0 0 0
6.505500 6.505500 0.000000 0 0 0
6.505500 10.842500 0.000000 0 0 0
10.842500 2.168500 0.000000 0 0 0
10.842500 6.505500 0.000000 0 0 0
10.842500 10.842500 0.000000 0 0 0
0.000000 0.000000 0.000000 0 0 0
0.000000 4.337000 0.000000 0 0 0
0.000000 8.674000 0.000000 0 0 0
4.337000 0.000000 0.000000 0 0 0
4.337000 4.337000 0.000000 0 0 0
4.337000 8.674000 0.000000 0 0 0
8.674000 0.000000 0.000000 0 0 0
8.674000 4.337000 0.000000 0 0 0
8.674000 8.674000 0.000000 0 0 0
2.163591 2.163591 6.496087 0 0 0
2.164847 6.505480 6.532518 0 0 0
2.163993 10.847098 6.523823 0 0 0
6.505480 2.164847 6.532518 0 0 0
6.505102 6.505102 6.793139 0 0 0
6.505398 10.845996 6.534505 0 0 0
10.847098 2.163993 6.523823 0 0 0
10.845996 6.505398 6.534505 0 0 0
10.847552 10.847552 6.525960 0 0 0
0.001339 0.001339 6.528029 0 0 0
0.000530 4.332253 6.522462 0 0 0
0.000221 8.678289 6.525772 0 0 0
4.332253 0.000530 6.522462 0 0 0
4.315699 4.315699 6.518743 0 0 0
4.316935 8.693738 6.520013 0 0 0
8.678289 0.000221 6.525772 0 0 0
8.693738 4.316935 6.520013 0 0 0
8.693927 8.693927 6.520465 0 0 0
13.009202 2.166399 4.320455 0 0 0
13.010511 6.505898 4.329752 0 0 0
13.010633 10.844448 4.325020 0 0 0
4.337210 2.165103 4.322075 0 0 0
4.345077 6.505528 4.352893 0 0 0
4.335946 10.845325 4.326338 0 0 0
8.675509 2.165231 4.326652 0 0 0
8.666189 6.505749 4.353457 0 0 0
8.675643 10.845535 4.327147 0 0 0
2.166399 13.009202 4.320455 0 0 0
2.165103 4.337210 4.322075 0 0 0
2.165231 8.675509 4.326652 0 0 0
6.505898 13.010511 4.329752 0 0 0
6.505528 4.345077 4.352893 0 0 0
6.505749 8.666189 4.353457 0 0 0
10.844448 13.010633 4.325020 0 0 0
10.845325 4.335946 4.326338 0 0 0
10.845535 8.675643 4.327147 0 0 0
2.168500 2.168500 2.146395 0 0 0
2.168500 6.505500 2.146395 0 0 0
2.168500 10.842500 2.146395 0 0 0
6.505500 2.168500 2.146395 0 0 0
6.505500 6.505500 2.146395 0 0 0
6.505500 10.842500 2.146395 0 0 0
10.842500 2.168500 2.146395 0 0 0
10.842500 6.505500 2.146395 0 0 0
10.842500 10.842500 2.146395 0 0 0
0.000000 0.000000 2.146395 0 0 0
0.000000 4.337000 2.146395 0 0 0
0.000000 8.674000 2.146395 0 0 0
4.337000 0.000000 2.146395 0 0 0
4.337000 4.337000 2.146395 0 0 0
4.337000 8.674000 2.146395 0 0 0
8.674000 0.000000 2.146395 0 0 0
8.674000 4.337000 2.146395 0 0 0
8.674000 8.674000 2.146395 0 0 0
0.000000 2.168500 0.000000 0 0 0
0.000000 6.505500 0.000000 0 0 0
0.000000 10.842500 0.000000 0 0 0
4.337000 2.168500 0.000000 0 0 0
4.337000 6.505500 0.000000 0 0 0
4.337000 10.842500 0.000000 0 0 0
8.674000 2.168500 0.000000 0 0 0
8.674000 6.505500 0.000000 0 0 0
8.674000 10.842500 0.000000 0 0 0
2.168500 0.000000 0.000000 0 0 0
2.168500 4.337000 0.000000 0 0 0
2.168500 8.674000 0.000000 0 0 0
6.505500 0.000000 0.000000 0 0 0
6.505500 4.337000 0.000000 0 0 0
6.505500 8.674000 0.000000 0 0 0
10.842500 0.000000 0.000000 0 0 0
10.842500 4.337000 0.000000 0 0 0
10.842500 8.674000 0.000000 0 0 0
2.747090 2.560761 8.079905 0.399419 -0.326620 -0.494753
2.123461 3.159979 8.997955 -0.340161 0.273235 0.484374
3.929564 3.282697 7.985417 0.224982 0.043614 0.107233
8.693927 8.693927 7.793139 0 0 0
3 f = 32.092964 THz 201.646039 2PiTHz 1070.506012 cm-1 132.725877 meV
X Y Z dx dy dz
0.000606 2.164506 6.405331 0 0 0
0.000078 6.505337 6.418373 0 0 0
0.000484 10.847335 6.414033 0 0 0
4.324474 2.157623 6.403692 0 0 0
4.241271 6.505156 6.421956 0 0 0
4.324980 10.852907 6.411993 0 0 0
8.685894 2.158179 6.411965 0 0 0
8.769192 6.505384 6.422971 0 0 0
8.686007 10.852952 6.413263 0 0 0
2.164506 0.000606 6.405331 0 0 0
2.157623 4.324474 6.403692 0 0 0
2.158179 8.685894 6.411965 0 0 0
6.505337 0.000078 6.418373 0 0 0
6.505156 4.241271 6.421956 0 0 0
6.505384 8.769192 6.422971 0 0 0
10.847335 0.000484 6.414033 0 0 0
10.852907 4.324980 6.411993 0 0 0
10.852952 8.686007 6.413263 0 0 0
2.165748 2.165748 4.298668 0 0 0
2.156118 6.506241 4.298505 0 0 0
2.165837 10.844361 4.303236 0 0 0
6.506241 2.156118 4.298505 0 0 0
6.505601 6.505601 4.277269 0 0 0
6.505689 10.854534 4.299719 0 0 0
10.844361 2.165837 4.303236 0 0 0
10.854534 6.505689 4.299719 0 0 0
10.845229 10.845229 4.304646 0 0 0
13.009972 13.009972 4.302453 0 0 0
13.009588 4.334839 4.303048 0 0 0
0.000029 8.677507 4.305504 0 0 0
4.334839 13.009588 4.303048 0 0 0
4.335022 4.335022 4.313424 0 0 0
4.334102 8.676873 4.315829 0 0 0
8.677507 0.000029 4.305504 0 0 0
8.676873 4.334102 4.315829 0 0 0
8.676897 8.676897 4.316352 0 0 0
0.000000 2.168500 2.172136 0 0 0
0.000000 6.505500 2.172136 0 0 0
0.000000 10.842500 2.172136 0 0 0
4.337000 2.168500 2.172136 0 0 0
4.337000 6.505500 2.172136 0 0 0
4.337000 10.842500 2.172136 0 0 0
8.674000 2.168500 2.172136 0 0 0
8.674000 6.505500 2.172136 0 0 0
8.674000 10.842500 2.172136 0 0 0
2.168500 0.000000 2.172136 0 0 0
2.168500 4.337000 2.172136 0 0 0
2.168500 8.674000 2.172136 0 0 0
6.505500 0.000000 2.172136 0 0 0
6.505500 4.337000 2.172136 0 0 0
6.505500 8.674000 2.172136 0 0 0
10.842500 0.000000 2.172136 0 0 0
10.842500 4.337000 2.172136 0 0 0
10.842500 8.674000 2.172136 0 0 0
2.168500 2.168500 0.000000 0 0 0
2.168500 6.505500 0.000000 0 0 0
2.168500 10.842500 0.000000 0 0 0
6.505500 2.168500 0.000000 0 0 0
6.505500 6.505500 0.000000 0 0 0
6.505500 10.842500 0.000000 0 0 0
10.842500 2.168500 0.000000 0 0 0
10.842500 6.505500 0.000000 0 0 0
10.842500 10.842500 0.000000 0 0 0
0.000000 0.000000 0.000000 0 0 0
0.000000 4.337000 0.000000 0 0 0
0.000000 8.674000 0.000000 0 0 0
4.337000 0.000000 0.000000 0 0 0
4.337000 4.337000 0.000000 0 0 0
4.337000 8.674000 0.000000 0 0 0
8.674000 0.000000 0.000000 0 0 0
8.674000 4.337000 0.000000 0 0 0
8.674000 8.674000 0.000000 0 0 0
2.163591 2.163591 6.496087 0 0 0
2.164847 6.505480 6.532518 0 0 0
2.163993 10.847098 6.523823 0 0 0
6.505480 2.164847 6.532518 0 0 0
6.505102 6.505102 6.793139 0 0 0
6.505398 10.845996 6.534505 0 0 0
10.847098 2.163993 6.523823 0 0 0
10.845996 6.505398 6.534505 0 0 0
10.847552 10.847552 6.525960 0 0 0
0.001339 0.001339 6.528029 0 0 0
0.000530 4.332253 6.522462 0 0 0
0.000221 8.678289 6.525772 0 0 0
4.332253 0.000530 6.522462 0 0 0
4.315699 4.315699 6.518743 0 0 0
4.316935 8.693738 6.520013 0 0 0
8.678289 0.000221 6.525772 0 0 0
8.693738 4.316935 6.520013 0 0 0
8.693927 8.693927 6.520465 0 0 0
13.009202 2.166399 4.320455 0 0 0
13.010511 6.505898 4.329752 0 0 0
13.010633 10.844448 4.325020 0 0 0
4.337210 2.165103 4.322075 0 0 0
4.345077 6.505528 4.352893 0 0 0
4.335946 10.845325 4.326338 0 0 0
8.675509 2.165231 4.326652 0 0 0
8.666189 6.505749 4.353457 0 0 0
8.675643 10.845535 4.327147 0 0 0
2.166399 13.009202 4.320455 0 0 0
2.165103 4.337210 4.322075 0 0 0
2.165231 8.675509 4.326652 0 0 0
6.505898 13.010511 4.329752 0 0 0
6.505528 4.345077 4.352893 0 0 0
6.505749 8.666189 4.353457 0 0 0
10.844448 13.010633 4.325020 0 0 0
10.845325 4.335946 4.326338 0 0 0
10.845535 8.675643 4.327147 0 0 0
2.168500 2.168500 2.146395 0 0 0
2.168500 6.505500 2.146395 0 0 0
2.168500 10.842500 2.146395 0 0 0
6.505500 2.168500 2.146395 0 0 0
6.505500 6.505500 2.146395 0 0 0
6.505500 10.842500 2.146395 0 0 0
10.842500 2.168500 2.146395 0 0 0
10.842500 6.505500 2.146395 0 0 0
10.842500 10.842500 2.146395 0 0 0
0.000000 0.000000 2.146395 0 0 0
0.000000 4.337000 2.146395 0 0 0
0.000000 8.674000 2.146395 0 0 0
4.337000 0.000000 2.146395 0 0 0
4.337000 4.337000 2.146395 0 0 0
4.337000 8.674000 2.146395 0 0 0
8.674000 0.000000 2.146395 0 0 0
8.674000 4.337000 2.146395 0 0 0
8.674000 8.674000 2.146395 0 0 0
0.000000 2.168500 0.000000 0 0 0
0.000000 6.505500 0.000000 0 0 0
0.000000 10.842500 0.000000 0 0 0
4.337000 2.168500 0.000000 0 0 0
4.337000 6.505500 0.000000 0 0 0
4.337000 10.842500 0.000000 0 0 0
8.674000 2.168500 0.000000 0 0 0
8.674000 6.505500 0.000000 0 0 0
8.674000 10.842500 0.000000 0 0 0
2.168500 0.000000 0.000000 0 0 0
2.168500 4.337000 0.000000 0 0 0
2.168500 8.674000 0.000000 0 0 0
6.505500 0.000000 0.000000 0 0 0
6.505500 4.337000 0.000000 0 0 0
6.505500 8.674000 0.000000 0 0 0
10.842500 0.000000 0.000000 0 0 0
10.842500 4.337000 0.000000 0 0 0
10.842500 8.674000 0.000000 0 0 0
2.747090 2.560761 8.079905 0.239321 -0.183001 -0.046248
2.123461 3.159979 8.997955 -0.009015 0.092138 0.037191
3.929564 3.282697 7.985417 -0.884248 0.155694 -0.301674
8.693927 8.693927 7.793139 0 0 0
4 f = 16.001598 THz 100.541005 2PiTHz 533.755837 cm-1 66.177313 meV
X Y Z dx dy dz
0.000606 2.164506 6.405331 0 0 0
0.000078 6.505337 6.418373 0 0 0
0.000484 10.847335 6.414033 0 0 0
4.324474 2.157623 6.403692 0 0 0
4.241271 6.505156 6.421956 0 0 0
4.324980 10.852907 6.411993 0 0 0
8.685894 2.158179 6.411965 0 0 0
8.769192 6.505384 6.422971 0 0 0
8.686007 10.852952 6.413263 0 0 0
2.164506 0.000606 6.405331 0 0 0
2.157623 4.324474 6.403692 0 0 0
2.158179 8.685894 6.411965 0 0 0
6.505337 0.000078 6.418373 0 0 0
6.505156 4.241271 6.421956 0 0 0
6.505384 8.769192 6.422971 0 0 0
10.847335 0.000484 6.414033 0 0 0
10.852907 4.324980 6.411993 0 0 0
10.852952 8.686007 6.413263 0 0 0
2.165748 2.165748 4.298668 0 0 0
2.156118 6.506241 4.298505 0 0 0
2.165837 10.844361 4.303236 0 0 0
6.506241 2.156118 4.298505 0 0 0
6.505601 6.505601 4.277269 0 0 0
6.505689 10.854534 4.299719 0 0 0
10.844361 2.165837 4.303236 0 0 0
10.854534 6.505689 4.299719 0 0 0
10.845229 10.845229 4.304646 0 0 0
13.009972 13.009972 4.302453 0 0 0
13.009588 4.334839 4.303048 0 0 0
0.000029 8.677507 4.305504 0 0 0
4.334839 13.009588 4.303048 0 0 0
4.335022 4.335022 4.313424 0 0 0
4.334102 8.676873 4.315829 0 0 0
8.677507 0.000029 4.305504 0 0 0
8.676873 4.334102 4.315829 0 0 0
8.676897 8.676897 4.316352 0 0 0
0.000000 2.168500 2.172136 0 0 0
0.000000 6.505500 2.172136 0 0 0
0.000000 10.842500 2.172136 0 0 0
4.337000 2.168500 2.172136 0 0 0
4.337000 6.505500 2.172136 0 0 0
4.337000 10.842500 2.172136 0 0 0
8.674000 2.168500 2.172136 0 0 0
8.674000 6.505500 2.172136 0 0 0
8.674000 10.842500 2.172136 0 0 0
2.168500 0.000000 2.172136 0 0 0
2.168500 4.337000 2.172136 0 0 0
2.168500 8.674000 2.172136 0 0 0
6.505500 0.000000 2.172136 0 0 0
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6.505500 8.674000 2.172136 0 0 0
10.842500 0.000000 2.172136 0 0 0
10.842500 4.337000 2.172136 0 0 0
10.842500 8.674000 2.172136 0 0 0
2.168500 2.168500 0.000000 0 0 0
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2.168500 10.842500 0.000000 0 0 0
6.505500 2.168500 0.000000 0 0 0
6.505500 6.505500 0.000000 0 0 0
6.505500 10.842500 0.000000 0 0 0
10.842500 2.168500 0.000000 0 0 0
10.842500 6.505500 0.000000 0 0 0
10.842500 10.842500 0.000000 0 0 0
0.000000 0.000000 0.000000 0 0 0
0.000000 4.337000 0.000000 0 0 0
0.000000 8.674000 0.000000 0 0 0
4.337000 0.000000 0.000000 0 0 0
4.337000 4.337000 0.000000 0 0 0
4.337000 8.674000 0.000000 0 0 0
8.674000 0.000000 0.000000 0 0 0
8.674000 4.337000 0.000000 0 0 0
8.674000 8.674000 0.000000 0 0 0
2.163591 2.163591 6.496087 0 0 0
2.164847 6.505480 6.532518 0 0 0
2.163993 10.847098 6.523823 0 0 0
6.505480 2.164847 6.532518 0 0 0
6.505102 6.505102 6.793139 0 0 0
6.505398 10.845996 6.534505 0 0 0
10.847098 2.163993 6.523823 0 0 0
10.845996 6.505398 6.534505 0 0 0
10.847552 10.847552 6.525960 0 0 0
0.001339 0.001339 6.528029 0 0 0
0.000530 4.332253 6.522462 0 0 0
0.000221 8.678289 6.525772 0 0 0
4.332253 0.000530 6.522462 0 0 0
4.315699 4.315699 6.518743 0 0 0
4.316935 8.693738 6.520013 0 0 0
8.678289 0.000221 6.525772 0 0 0
8.693738 4.316935 6.520013 0 0 0
8.693927 8.693927 6.520465 0 0 0
13.009202 2.166399 4.320455 0 0 0
13.010511 6.505898 4.329752 0 0 0
13.010633 10.844448 4.325020 0 0 0
4.337210 2.165103 4.322075 0 0 0
4.345077 6.505528 4.352893 0 0 0
4.335946 10.845325 4.326338 0 0 0
8.675509 2.165231 4.326652 0 0 0
8.666189 6.505749 4.353457 0 0 0
8.675643 10.845535 4.327147 0 0 0
2.166399 13.009202 4.320455 0 0 0
2.165103 4.337210 4.322075 0 0 0
2.165231 8.675509 4.326652 0 0 0
6.505898 13.010511 4.329752 0 0 0
6.505528 4.345077 4.352893 0 0 0
6.505749 8.666189 4.353457 0 0 0
10.844448 13.010633 4.325020 0 0 0
10.845325 4.335946 4.326338 0 0 0
10.845535 8.675643 4.327147 0 0 0
2.168500 2.168500 2.146395 0 0 0
2.168500 6.505500 2.146395 0 0 0
2.168500 10.842500 2.146395 0 0 0
6.505500 2.168500 2.146395 0 0 0
6.505500 6.505500 2.146395 0 0 0
6.505500 10.842500 2.146395 0 0 0
10.842500 2.168500 2.146395 0 0 0
10.842500 6.505500 2.146395 0 0 0
10.842500 10.842500 2.146395 0 0 0
0.000000 0.000000 2.146395 0 0 0
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0.000000 8.674000 2.146395 0 0 0
4.337000 0.000000 2.146395 0 0 0
4.337000 4.337000 2.146395 0 0 0
4.337000 8.674000 2.146395 0 0 0
8.674000 0.000000 2.146395 0 0 0
8.674000 4.337000 2.146395 0 0 0
8.674000 8.674000 2.146395 0 0 0
0.000000 2.168500 0.000000 0 0 0
0.000000 6.505500 0.000000 0 0 0
0.000000 10.842500 0.000000 0 0 0
4.337000 2.168500 0.000000 0 0 0
4.337000 6.505500 0.000000 0 0 0
4.337000 10.842500 0.000000 0 0 0
8.674000 2.168500 0.000000 0 0 0
8.674000 6.505500 0.000000 0 0 0
8.674000 10.842500 0.000000 0 0 0
2.168500 0.000000 0.000000 0 0 0
2.168500 4.337000 0.000000 0 0 0
2.168500 8.674000 0.000000 0 0 0
6.505500 0.000000 0.000000 0 0 0
6.505500 4.337000 0.000000 0 0 0
6.505500 8.674000 0.000000 0 0 0
10.842500 0.000000 0.000000 0 0 0
10.842500 4.337000 0.000000 0 0 0
10.842500 8.674000 0.000000 0 0 0
2.747090 2.560761 8.079905 0.276224 0.816660 -0.337935
2.123461 3.159979 8.997955 -0.122169 -0.291141 0.076405
3.929564 3.282697 7.985417 -0.053924 0.177702 -0.050545
8.693927 8.693927 7.793139 0 0 0
5 f = 13.819925 THz 86.833147 2PiTHz 460.983050 cm-1 57.154634 meV
X Y Z dx dy dz
0.000606 2.164506 6.405331 0 0 0
0.000078 6.505337 6.418373 0 0 0
0.000484 10.847335 6.414033 0 0 0
4.324474 2.157623 6.403692 0 0 0
4.241271 6.505156 6.421956 0 0 0
4.324980 10.852907 6.411993 0 0 0
8.685894 2.158179 6.411965 0 0 0
8.769192 6.505384 6.422971 0 0 0
8.686007 10.852952 6.413263 0 0 0
2.164506 0.000606 6.405331 0 0 0
2.157623 4.324474 6.403692 0 0 0
2.158179 8.685894 6.411965 0 0 0
6.505337 0.000078 6.418373 0 0 0
6.505156 4.241271 6.421956 0 0 0
6.505384 8.769192 6.422971 0 0 0
10.847335 0.000484 6.414033 0 0 0
10.852907 4.324980 6.411993 0 0 0
10.852952 8.686007 6.413263 0 0 0
2.165748 2.165748 4.298668 0 0 0
2.156118 6.506241 4.298505 0 0 0
2.165837 10.844361 4.303236 0 0 0
6.506241 2.156118 4.298505 0 0 0
6.505601 6.505601 4.277269 0 0 0
6.505689 10.854534 4.299719 0 0 0
10.844361 2.165837 4.303236 0 0 0
10.854534 6.505689 4.299719 0 0 0
10.845229 10.845229 4.304646 0 0 0
13.009972 13.009972 4.302453 0 0 0
13.009588 4.334839 4.303048 0 0 0
0.000029 8.677507 4.305504 0 0 0
4.334839 13.009588 4.303048 0 0 0
4.335022 4.335022 4.313424 0 0 0
4.334102 8.676873 4.315829 0 0 0
8.677507 0.000029 4.305504 0 0 0
8.676873 4.334102 4.315829 0 0 0
8.676897 8.676897 4.316352 0 0 0
0.000000 2.168500 2.172136 0 0 0
0.000000 6.505500 2.172136 0 0 0
0.000000 10.842500 2.172136 0 0 0
4.337000 2.168500 2.172136 0 0 0
4.337000 6.505500 2.172136 0 0 0
4.337000 10.842500 2.172136 0 0 0
8.674000 2.168500 2.172136 0 0 0
8.674000 6.505500 2.172136 0 0 0
8.674000 10.842500 2.172136 0 0 0
2.168500 0.000000 2.172136 0 0 0
2.168500 4.337000 2.172136 0 0 0
2.168500 8.674000 2.172136 0 0 0
6.505500 0.000000 2.172136 0 0 0
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6.505500 8.674000 2.172136 0 0 0
10.842500 0.000000 2.172136 0 0 0
10.842500 4.337000 2.172136 0 0 0
10.842500 8.674000 2.172136 0 0 0
2.168500 2.168500 0.000000 0 0 0
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2.168500 10.842500 0.000000 0 0 0
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10.842500 2.168500 0.000000 0 0 0
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2.163591 2.163591 6.496087 0 0 0
2.164847 6.505480 6.532518 0 0 0
2.163993 10.847098 6.523823 0 0 0
6.505480 2.164847 6.532518 0 0 0
6.505102 6.505102 6.793139 0 0 0
6.505398 10.845996 6.534505 0 0 0
10.847098 2.163993 6.523823 0 0 0
10.845996 6.505398 6.534505 0 0 0
10.847552 10.847552 6.525960 0 0 0
0.001339 0.001339 6.528029 0 0 0
0.000530 4.332253 6.522462 0 0 0
0.000221 8.678289 6.525772 0 0 0
4.332253 0.000530 6.522462 0 0 0
4.315699 4.315699 6.518743 0 0 0
4.316935 8.693738 6.520013 0 0 0
8.678289 0.000221 6.525772 0 0 0
8.693738 4.316935 6.520013 0 0 0
8.693927 8.693927 6.520465 0 0 0
13.009202 2.166399 4.320455 0 0 0
13.010511 6.505898 4.329752 0 0 0
13.010633 10.844448 4.325020 0 0 0
4.337210 2.165103 4.322075 0 0 0
4.345077 6.505528 4.352893 0 0 0
4.335946 10.845325 4.326338 0 0 0
8.675509 2.165231 4.326652 0 0 0
8.666189 6.505749 4.353457 0 0 0
8.675643 10.845535 4.327147 0 0 0
2.166399 13.009202 4.320455 0 0 0
2.165103 4.337210 4.322075 0 0 0
2.165231 8.675509 4.326652 0 0 0
6.505898 13.010511 4.329752 0 0 0
6.505528 4.345077 4.352893 0 0 0
6.505749 8.666189 4.353457 0 0 0
10.844448 13.010633 4.325020 0 0 0
10.845325 4.335946 4.326338 0 0 0
10.845535 8.675643 4.327147 0 0 0
2.168500 2.168500 2.146395 0 0 0
2.168500 6.505500 2.146395 0 0 0
2.168500 10.842500 2.146395 0 0 0
6.505500 2.168500 2.146395 0 0 0
6.505500 6.505500 2.146395 0 0 0
6.505500 10.842500 2.146395 0 0 0
10.842500 2.168500 2.146395 0 0 0
10.842500 6.505500 2.146395 0 0 0
10.842500 10.842500 2.146395 0 0 0
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4.337000 0.000000 2.146395 0 0 0
4.337000 4.337000 2.146395 0 0 0
4.337000 8.674000 2.146395 0 0 0
8.674000 0.000000 2.146395 0 0 0
8.674000 4.337000 2.146395 0 0 0
8.674000 8.674000 2.146395 0 0 0
0.000000 2.168500 0.000000 0 0 0
0.000000 6.505500 0.000000 0 0 0
0.000000 10.842500 0.000000 0 0 0
4.337000 2.168500 0.000000 0 0 0
4.337000 6.505500 0.000000 0 0 0
4.337000 10.842500 0.000000 0 0 0
8.674000 2.168500 0.000000 0 0 0
8.674000 6.505500 0.000000 0 0 0
8.674000 10.842500 0.000000 0 0 0
2.168500 0.000000 0.000000 0 0 0
2.168500 4.337000 0.000000 0 0 0
2.168500 8.674000 0.000000 0 0 0
6.505500 0.000000 0.000000 0 0 0
6.505500 4.337000 0.000000 0 0 0
6.505500 8.674000 0.000000 0 0 0
10.842500 0.000000 0.000000 0 0 0
10.842500 4.337000 0.000000 0 0 0
10.842500 8.674000 0.000000 0 0 0
2.747090 2.560761 8.079905 -0.653081 0.158366 -0.239882
2.123461 3.159979 8.997955 0.298910 0.179169 0.586536
3.929564 3.282697 7.985417 -0.118456 0.011971 -0.105900
8.693927 8.693927 7.793139 0 0 0
6 f = 6.320884 THz 39.715283 2PiTHz 210.841974 cm-1 26.141083 meV
X Y Z dx dy dz
0.000606 2.164506 6.405331 0 0 0
0.000078 6.505337 6.418373 0 0 0
0.000484 10.847335 6.414033 0 0 0
4.324474 2.157623 6.403692 0 0 0
4.241271 6.505156 6.421956 0 0 0
4.324980 10.852907 6.411993 0 0 0
8.685894 2.158179 6.411965 0 0 0
8.769192 6.505384 6.422971 0 0 0
8.686007 10.852952 6.413263 0 0 0
2.164506 0.000606 6.405331 0 0 0
2.157623 4.324474 6.403692 0 0 0
2.158179 8.685894 6.411965 0 0 0
6.505337 0.000078 6.418373 0 0 0
6.505156 4.241271 6.421956 0 0 0
6.505384 8.769192 6.422971 0 0 0
10.847335 0.000484 6.414033 0 0 0
10.852907 4.324980 6.411993 0 0 0
10.852952 8.686007 6.413263 0 0 0
2.165748 2.165748 4.298668 0 0 0
2.156118 6.506241 4.298505 0 0 0
2.165837 10.844361 4.303236 0 0 0
6.506241 2.156118 4.298505 0 0 0
6.505601 6.505601 4.277269 0 0 0
6.505689 10.854534 4.299719 0 0 0
10.844361 2.165837 4.303236 0 0 0
10.854534 6.505689 4.299719 0 0 0
10.845229 10.845229 4.304646 0 0 0
13.009972 13.009972 4.302453 0 0 0
13.009588 4.334839 4.303048 0 0 0
0.000029 8.677507 4.305504 0 0 0
4.334839 13.009588 4.303048 0 0 0
4.335022 4.335022 4.313424 0 0 0
4.334102 8.676873 4.315829 0 0 0
8.677507 0.000029 4.305504 0 0 0
8.676873 4.334102 4.315829 0 0 0
8.676897 8.676897 4.316352 0 0 0
0.000000 2.168500 2.172136 0 0 0
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4.337000 10.842500 2.172136 0 0 0
8.674000 2.168500 2.172136 0 0 0
8.674000 6.505500 2.172136 0 0 0
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2.168500 0.000000 2.172136 0 0 0
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2.168500 2.168500 0.000000 0 0 0
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10.842500 2.168500 0.000000 0 0 0
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2.163591 2.163591 6.496087 0 0 0
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2.163993 10.847098 6.523823 0 0 0
6.505480 2.164847 6.532518 0 0 0
6.505102 6.505102 6.793139 0 0 0
6.505398 10.845996 6.534505 0 0 0
10.847098 2.163993 6.523823 0 0 0
10.845996 6.505398 6.534505 0 0 0
10.847552 10.847552 6.525960 0 0 0
0.001339 0.001339 6.528029 0 0 0
0.000530 4.332253 6.522462 0 0 0
0.000221 8.678289 6.525772 0 0 0
4.332253 0.000530 6.522462 0 0 0
4.315699 4.315699 6.518743 0 0 0
4.316935 8.693738 6.520013 0 0 0
8.678289 0.000221 6.525772 0 0 0
8.693738 4.316935 6.520013 0 0 0
8.693927 8.693927 6.520465 0 0 0
13.009202 2.166399 4.320455 0 0 0
13.010511 6.505898 4.329752 0 0 0
13.010633 10.844448 4.325020 0 0 0
4.337210 2.165103 4.322075 0 0 0
4.345077 6.505528 4.352893 0 0 0
4.335946 10.845325 4.326338 0 0 0
8.675509 2.165231 4.326652 0 0 0
8.666189 6.505749 4.353457 0 0 0
8.675643 10.845535 4.327147 0 0 0
2.166399 13.009202 4.320455 0 0 0
2.165103 4.337210 4.322075 0 0 0
2.165231 8.675509 4.326652 0 0 0
6.505898 13.010511 4.329752 0 0 0
6.505528 4.345077 4.352893 0 0 0
6.505749 8.666189 4.353457 0 0 0
10.844448 13.010633 4.325020 0 0 0
10.845325 4.335946 4.326338 0 0 0
10.845535 8.675643 4.327147 0 0 0
2.168500 2.168500 2.146395 0 0 0
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2.168500 10.842500 2.146395 0 0 0
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0.000000 2.168500 0.000000 0 0 0
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3.929564 3.282697 7.985417 0.086340 -0.157817 -0.010806
8.693927 8.693927 7.793139 0 0 0
7 f = 3.352364 THz 21.063525 2PiTHz 111.822829 cm-1 13.864269 meV
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0.000078 6.505337 6.418373 0 0 0
0.000484 10.847335 6.414033 0 0 0
4.324474 2.157623 6.403692 0 0 0
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8 f/i= 4.722951 THz 29.675173 2PiTHz 157.540667 cm-1 19.532560 meV
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9 f/i= 27.619186 THz 173.536467 2PiTHz 921.276867 cm-1 114.223815 meV
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2.747090 2.560761 8.079905 0.022477 0.132968 -0.037096
2.123461 3.159979 8.997955 -0.102950 -0.000936 0.069091
3.929564 3.282697 7.985417 -0.326431 -0.771818 0.512644
8.693927 8.693927 7.793139 0 0 0
Eigenvectors after division by SQRT(mass)
Output text
<comment class="example.output" id="vibrations">
<module cmlx:templateRef="vibrations">
<array dataType="xsd:integer" dictRef="cc:serial" size="9">1 2 3 4 5 6 7 8 9</array>
<array dataType="xsd:string" dictRef="v:freqtype" size="9">f f f f f f f f/i f/i</array>
<array dataType="xsd:double" dictRef="cc:frequency" size="9">1479.834397 1386.420807 1070.506012 533.755837 460.983050 210.841974 111.822829 157.540667 921.276867</array>
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</module>
</comment>
Template definition
<templateList> <template id="frequency" pattern=".*f(/i)?.*=.*" endPattern="\s*" repeat="*"> <record id="header">\s*{I,cc:serial}{A,v:freqtype}=.*THz.*THz{F,cc:frequency}cm-1.*</record> <record repeat="1" /> <record id="displacement" repeat="*" makeArray="true">{3F,cc:coords}{3F,cc:displacement}</record>
</template>
</templateList>
<transform process="delete" xpath="(.//cml:list[@cmlx:templateRef='displacement']/cml:array[@dictRef='cc:coords'])[position() != last()]" />
<transform process="createArray" xpath="." from=".//cml:scalar[@dictRef='cc:serial']" />
<transform process="createArray" xpath="." from=".//cml:scalar[@dictRef='v:freqtype']" />
<transform process="createArray" xpath="." from=".//cml:scalar[@dictRef='cc:frequency']" />
<transform process="joinArrays" xpath=".//cml:array[@dictRef='cc:displacement']" />
<transform process="pullup" repeat="3" xpath=".//cml:array[@dictRef='cc:serial']" />
<transform process="pullup" repeat="3" xpath=".//cml:array[@dictRef='v:freqtype']" />
<transform process="pullup" repeat="3" xpath=".//cml:array[@dictRef='cc:frequency']" />
<transform process="pullup" repeat="2" xpath=".//cml:array[@dictRef='cc:displacement']" />
<transform process="pullup" repeat="2" xpath=".//cml:array[@dictRef='cc:coords']" />
<transform process="delete" xpath=".//cml:module[@cmlx:templateRef='frequency']" />