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