Mercurial > repos > muon-spectroscopy-computational-project > pm_uep_opt
view test-data/allpos.cell @ 5:eea73e1f65cb draft
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit 8e96fbcca17150ece3ee6bf15bf0969bd014a5ca
| author | muon-spectroscopy-computational-project |
|---|---|
| date | Wed, 26 Jul 2023 17:23:11 +0000 |
| parents | ec5f6b22417c |
| children |
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####################################################### #CASTEP cell file: allpos.cell #Created using the Atomic Simulation Environment (ASE)# ####################################################### %BLOCK LATTICE_CART 5.475382 0.000000 -0.000000 0.000000 5.475382 0.000000 -0.000000 0.000000 5.475382 %ENDBLOCK LATTICE_CART %BLOCK POSITIONS_ABS Si 0.000000 0.000000 0.000000 Si -0.000000 2.737691 2.737691 Si 1.368845 1.368845 1.368845 Si 2.737691 0.000000 2.737691 Si 1.368845 4.106536 4.106536 Si 4.106536 1.368845 4.106536 Si 4.106536 4.106536 1.368845 Si 2.737691 2.737691 -0.000000 H:mu 3.125152 3.041799 2.994236 H:mu 4.170048 2.685234 3.919204 H:mu 2.896190 3.055878 1.069474 H:mu 2.499357 2.738732 5.011782 H:mu 1.856384 1.305645 0.684300 H:mu 0.710100 1.663543 1.366143 H:mu 2.926805 4.554958 3.173796 H:mu 4.041556 2.285971 2.357787 H:mu 2.153772 1.685845 2.712357 H:mu 3.369247 0.881320 2.641127 H:mu 4.631185 3.830276 4.640470 H:mu 2.828731 1.963913 1.697286 H:mu 2.176625 2.144297 3.912156 H:mu 1.805850 2.882961 2.746759 H:mu 1.403305 0.559980 1.522521 H:mu 3.251047 3.565876 4.157223 %ENDBLOCK POSITIONS_ABS