Mercurial > repos > muon-spectroscopy-computational-project > pm_uep_opt
comparison test-data/allpos.cell @ 4:ec5f6b22417c draft
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit 70a4d37ecdf5d586703cfc509922311e95d3205c
| author | muon-spectroscopy-computational-project |
|---|---|
| date | Tue, 18 Jul 2023 13:27:15 +0000 |
| parents | |
| children |
comparison
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| 3:523d44fcd03f | 4:ec5f6b22417c |
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| 1 ####################################################### | |
| 2 #CASTEP cell file: allpos.cell | |
| 3 #Created using the Atomic Simulation Environment (ASE)# | |
| 4 ####################################################### | |
| 5 | |
| 6 %BLOCK LATTICE_CART | |
| 7 5.475382 0.000000 -0.000000 | |
| 8 0.000000 5.475382 0.000000 | |
| 9 -0.000000 0.000000 5.475382 | |
| 10 %ENDBLOCK LATTICE_CART | |
| 11 | |
| 12 %BLOCK POSITIONS_ABS | |
| 13 Si 0.000000 0.000000 0.000000 | |
| 14 Si -0.000000 2.737691 2.737691 | |
| 15 Si 1.368845 1.368845 1.368845 | |
| 16 Si 2.737691 0.000000 2.737691 | |
| 17 Si 1.368845 4.106536 4.106536 | |
| 18 Si 4.106536 1.368845 4.106536 | |
| 19 Si 4.106536 4.106536 1.368845 | |
| 20 Si 2.737691 2.737691 -0.000000 | |
| 21 H:mu 3.125152 3.041799 2.994236 | |
| 22 H:mu 4.170048 2.685234 3.919204 | |
| 23 H:mu 2.896190 3.055878 1.069474 | |
| 24 H:mu 2.499357 2.738732 5.011782 | |
| 25 H:mu 1.856384 1.305645 0.684300 | |
| 26 H:mu 0.710100 1.663543 1.366143 | |
| 27 H:mu 2.926805 4.554958 3.173796 | |
| 28 H:mu 4.041556 2.285971 2.357787 | |
| 29 H:mu 2.153772 1.685845 2.712357 | |
| 30 H:mu 3.369247 0.881320 2.641127 | |
| 31 H:mu 4.631185 3.830276 4.640470 | |
| 32 H:mu 2.828731 1.963913 1.697286 | |
| 33 H:mu 2.176625 2.144297 3.912156 | |
| 34 H:mu 1.805850 2.882961 2.746759 | |
| 35 H:mu 1.403305 0.559980 1.522521 | |
| 36 H:mu 3.251047 3.565876 4.157223 | |
| 37 %ENDBLOCK POSITIONS_ABS | |
| 38 |