Mercurial > repos > muon-spectroscopy-computational-project > larch_feff
annotate test-data/[FEFF_input_of_1627088.cif].txt @ 3:8ee492af5586 draft default tip
planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_feff commit 4814f53888643f1d3667789050914675fffb7d59
| author | muon-spectroscopy-computational-project |
|---|---|
| date | Fri, 23 Aug 2024 14:10:38 +0000 |
| parents | 8ee2cc3374fe |
| children |
| rev | line source |
|---|---|
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8ee2cc3374fe
planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_feff commit 0f66842e802430e887d1c6cb7be1cc5436408fd2
muon-spectroscopy-computational-project
parents:
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changeset
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1 *** feff input generated by xraylarch cif2feff using pymatgen *** |
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8ee2cc3374fe
planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_feff commit 0f66842e802430e887d1c6cb7be1cc5436408fd2
muon-spectroscopy-computational-project
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2 TITLE Formula: Pd |
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8ee2cc3374fe
planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_feff commit 0f66842e802430e887d1c6cb7be1cc5436408fd2
muon-spectroscopy-computational-project
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3 TITLE SpaceGroup: Fm-3m |
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8ee2cc3374fe
planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_feff commit 0f66842e802430e887d1c6cb7be1cc5436408fd2
muon-spectroscopy-computational-project
parents:
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changeset
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4 TITLE # sites: 1 |
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8ee2cc3374fe
planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_feff commit 0f66842e802430e887d1c6cb7be1cc5436408fd2
muon-spectroscopy-computational-project
parents:
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changeset
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5 * crystallographics sites: note that these sites may not be unique! |
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8ee2cc3374fe
planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_feff commit 0f66842e802430e887d1c6cb7be1cc5436408fd2
muon-spectroscopy-computational-project
parents:
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changeset
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6 * using absorber at site 1 in the list below |
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8ee2cc3374fe
planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_feff commit 0f66842e802430e887d1c6cb7be1cc5436408fd2
muon-spectroscopy-computational-project
parents:
diff
changeset
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7 * selected as absorber="Pd", absorber_site=1 |
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8ee2cc3374fe
planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_feff commit 0f66842e802430e887d1c6cb7be1cc5436408fd2
muon-spectroscopy-computational-project
parents:
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changeset
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8 * index X Y Z species |
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8ee2cc3374fe
planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_feff commit 0f66842e802430e887d1c6cb7be1cc5436408fd2
muon-spectroscopy-computational-project
parents:
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changeset
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9 * 1 0.000000 0.000000 0.000000 Pd0 <- absorber |
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8ee2cc3374fe
planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_feff commit 0f66842e802430e887d1c6cb7be1cc5436408fd2
muon-spectroscopy-computational-project
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10 * |
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8ee2cc3374fe
planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_feff commit 0f66842e802430e887d1c6cb7be1cc5436408fd2
muon-spectroscopy-computational-project
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11 |
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8ee2cc3374fe
planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_feff commit 0f66842e802430e887d1c6cb7be1cc5436408fd2
muon-spectroscopy-computational-project
parents:
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12 |
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8ee2cc3374fe
planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_feff commit 0f66842e802430e887d1c6cb7be1cc5436408fd2
muon-spectroscopy-computational-project
parents:
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changeset
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13 HOLE 1 1.0 * Pd K edge, around 24350 eV (2nd number is S02) |
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8ee2cc3374fe
planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_feff commit 0f66842e802430e887d1c6cb7be1cc5436408fd2
muon-spectroscopy-computational-project
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14 CONTROL 1 1 1 0 * phase, paths, feff, chi |
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8ee2cc3374fe
planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_feff commit 0f66842e802430e887d1c6cb7be1cc5436408fd2
muon-spectroscopy-computational-project
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15 PRINT 1 0 0 0 |
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8ee2cc3374fe
planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_feff commit 0f66842e802430e887d1c6cb7be1cc5436408fd2
muon-spectroscopy-computational-project
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16 RMAX 5.00 |
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8ee2cc3374fe
planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_feff commit 0f66842e802430e887d1c6cb7be1cc5436408fd2
muon-spectroscopy-computational-project
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17 |
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8ee2cc3374fe
planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_feff commit 0f66842e802430e887d1c6cb7be1cc5436408fd2
muon-spectroscopy-computational-project
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18 EXCHANGE 0 |
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8ee2cc3374fe
planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_feff commit 0f66842e802430e887d1c6cb7be1cc5436408fd2
muon-spectroscopy-computational-project
parents:
diff
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19 |
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8ee2cc3374fe
planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_feff commit 0f66842e802430e887d1c6cb7be1cc5436408fd2
muon-spectroscopy-computational-project
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20 * POLARIZATION 0 0 0 |
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8ee2cc3374fe
planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_feff commit 0f66842e802430e887d1c6cb7be1cc5436408fd2
muon-spectroscopy-computational-project
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21 |
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8ee2cc3374fe
planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_feff commit 0f66842e802430e887d1c6cb7be1cc5436408fd2
muon-spectroscopy-computational-project
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22 POTENTIALS |
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8ee2cc3374fe
planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_feff commit 0f66842e802430e887d1c6cb7be1cc5436408fd2
muon-spectroscopy-computational-project
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23 * IPOT Z Tag |
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8ee2cc3374fe
planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_feff commit 0f66842e802430e887d1c6cb7be1cc5436408fd2
muon-spectroscopy-computational-project
parents:
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24 0 46 Pd |
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8ee2cc3374fe
planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_feff commit 0f66842e802430e887d1c6cb7be1cc5436408fd2
muon-spectroscopy-computational-project
parents:
diff
changeset
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25 1 46 Pd |
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8ee2cc3374fe
planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_feff commit 0f66842e802430e887d1c6cb7be1cc5436408fd2
muon-spectroscopy-computational-project
parents:
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26 |
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8ee2cc3374fe
planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_feff commit 0f66842e802430e887d1c6cb7be1cc5436408fd2
muon-spectroscopy-computational-project
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27 ATOMS |
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8ee2cc3374fe
planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_feff commit 0f66842e802430e887d1c6cb7be1cc5436408fd2
muon-spectroscopy-computational-project
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28 * x y z ipot tag distance site_info |
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8ee2cc3374fe
planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_feff commit 0f66842e802430e887d1c6cb7be1cc5436408fd2
muon-spectroscopy-computational-project
parents:
diff
changeset
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29 0.00000 0.00000 0.00000 0 Pd 0.00000 * Pd_1 |
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8ee2cc3374fe
planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_feff commit 0f66842e802430e887d1c6cb7be1cc5436408fd2
muon-spectroscopy-computational-project
parents:
diff
changeset
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30 -1.97500 0.00000 1.97500 1 Pd 2.79307 * Pd0+_1 |
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8ee2cc3374fe
planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_feff commit 0f66842e802430e887d1c6cb7be1cc5436408fd2
muon-spectroscopy-computational-project
parents:
diff
changeset
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31 -1.97500 1.97500 0.00000 1 Pd 2.79307 * Pd0+_1 |
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8ee2cc3374fe
planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_feff commit 0f66842e802430e887d1c6cb7be1cc5436408fd2
muon-spectroscopy-computational-project
parents:
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32 -0.00000 -1.97500 1.97500 1 Pd 2.79307 * Pd0+_1 |
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8ee2cc3374fe
planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_feff commit 0f66842e802430e887d1c6cb7be1cc5436408fd2
muon-spectroscopy-computational-project
parents:
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33 1.97500 -1.97500 0.00000 1 Pd 2.79307 * Pd0+_1 |
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8ee2cc3374fe
planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_feff commit 0f66842e802430e887d1c6cb7be1cc5436408fd2
muon-spectroscopy-computational-project
parents:
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changeset
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34 0.00000 1.97500 -1.97500 1 Pd 2.79307 * Pd0+_1 |
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8ee2cc3374fe
planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_feff commit 0f66842e802430e887d1c6cb7be1cc5436408fd2
muon-spectroscopy-computational-project
parents:
diff
changeset
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35 1.97500 0.00000 -1.97500 1 Pd 2.79307 * Pd0+_1 |
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8ee2cc3374fe
planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_feff commit 0f66842e802430e887d1c6cb7be1cc5436408fd2
muon-spectroscopy-computational-project
parents:
diff
changeset
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36 -1.97500 -1.97500 -0.00000 1 Pd 2.79307 * Pd0+_1 |
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8ee2cc3374fe
planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_feff commit 0f66842e802430e887d1c6cb7be1cc5436408fd2
muon-spectroscopy-computational-project
parents:
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changeset
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37 -1.97500 0.00000 -1.97500 1 Pd 2.79307 * Pd0+_1 |
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8ee2cc3374fe
planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_feff commit 0f66842e802430e887d1c6cb7be1cc5436408fd2
muon-spectroscopy-computational-project
parents:
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38 -0.00000 -1.97500 -1.97500 1 Pd 2.79307 * Pd0+_1 |
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8ee2cc3374fe
planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_feff commit 0f66842e802430e887d1c6cb7be1cc5436408fd2
muon-spectroscopy-computational-project
parents:
diff
changeset
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39 0.00000 1.97500 1.97500 1 Pd 2.79307 * Pd0+_1 |
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8ee2cc3374fe
planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_feff commit 0f66842e802430e887d1c6cb7be1cc5436408fd2
muon-spectroscopy-computational-project
parents:
diff
changeset
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40 1.97500 0.00000 1.97500 1 Pd 2.79307 * Pd0+_1 |
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8ee2cc3374fe
planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_feff commit 0f66842e802430e887d1c6cb7be1cc5436408fd2
muon-spectroscopy-computational-project
parents:
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41 1.97500 1.97500 0.00000 1 Pd 2.79307 * Pd0+_1 |
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8ee2cc3374fe
planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_feff commit 0f66842e802430e887d1c6cb7be1cc5436408fd2
muon-spectroscopy-computational-project
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42 -3.95000 0.00000 -0.00000 1 Pd 3.95000 * Pd0+_1 |
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8ee2cc3374fe
planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_feff commit 0f66842e802430e887d1c6cb7be1cc5436408fd2
muon-spectroscopy-computational-project
parents:
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43 3.95000 0.00000 0.00000 1 Pd 3.95000 * Pd0+_1 |
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8ee2cc3374fe
planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_feff commit 0f66842e802430e887d1c6cb7be1cc5436408fd2
muon-spectroscopy-computational-project
parents:
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44 -0.00000 -3.95000 -0.00000 1 Pd 3.95000 * Pd0+_1 |
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8ee2cc3374fe
planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_feff commit 0f66842e802430e887d1c6cb7be1cc5436408fd2
muon-spectroscopy-computational-project
parents:
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changeset
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45 -0.00000 0.00000 -3.95000 1 Pd 3.95000 * Pd0+_1 |
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8ee2cc3374fe
planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_feff commit 0f66842e802430e887d1c6cb7be1cc5436408fd2
muon-spectroscopy-computational-project
parents:
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46 0.00000 0.00000 3.95000 1 Pd 3.95000 * Pd0+_1 |
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8ee2cc3374fe
planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_feff commit 0f66842e802430e887d1c6cb7be1cc5436408fd2
muon-spectroscopy-computational-project
parents:
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47 0.00000 3.95000 0.00000 1 Pd 3.95000 * Pd0+_1 |
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8ee2cc3374fe
planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_feff commit 0f66842e802430e887d1c6cb7be1cc5436408fd2
muon-spectroscopy-computational-project
parents:
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48 -3.95000 1.97500 1.97500 1 Pd 4.83774 * Pd0+_1 |
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8ee2cc3374fe
planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_feff commit 0f66842e802430e887d1c6cb7be1cc5436408fd2
muon-spectroscopy-computational-project
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49 3.95000 -1.97500 -1.97500 1 Pd 4.83774 * Pd0+_1 |
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8ee2cc3374fe
planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_feff commit 0f66842e802430e887d1c6cb7be1cc5436408fd2
muon-spectroscopy-computational-project
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50 -3.95000 -1.97500 -1.97500 1 Pd 4.83774 * Pd0+_1 |
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8ee2cc3374fe
planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_feff commit 0f66842e802430e887d1c6cb7be1cc5436408fd2
muon-spectroscopy-computational-project
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51 -3.95000 -1.97500 1.97500 1 Pd 4.83774 * Pd0+_1 |
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8ee2cc3374fe
planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_feff commit 0f66842e802430e887d1c6cb7be1cc5436408fd2
muon-spectroscopy-computational-project
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52 -1.97500 -3.95000 1.97500 1 Pd 4.83774 * Pd0+_1 |
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8ee2cc3374fe
planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_feff commit 0f66842e802430e887d1c6cb7be1cc5436408fd2
muon-spectroscopy-computational-project
parents:
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53 -1.97500 -1.97500 3.95000 1 Pd 4.83774 * Pd0+_1 |
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8ee2cc3374fe
planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_feff commit 0f66842e802430e887d1c6cb7be1cc5436408fd2
muon-spectroscopy-computational-project
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54 -3.95000 1.97500 -1.97500 1 Pd 4.83774 * Pd0+_1 |
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8ee2cc3374fe
planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_feff commit 0f66842e802430e887d1c6cb7be1cc5436408fd2
muon-spectroscopy-computational-project
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55 -1.97500 1.97500 -3.95000 1 Pd 4.83774 * Pd0+_1 |
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8ee2cc3374fe
planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_feff commit 0f66842e802430e887d1c6cb7be1cc5436408fd2
muon-spectroscopy-computational-project
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56 -1.97500 3.95000 -1.97500 1 Pd 4.83774 * Pd0+_1 |
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8ee2cc3374fe
planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_feff commit 0f66842e802430e887d1c6cb7be1cc5436408fd2
muon-spectroscopy-computational-project
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57 -1.97500 1.97500 3.95000 1 Pd 4.83774 * Pd0+_1 |
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8ee2cc3374fe
planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_feff commit 0f66842e802430e887d1c6cb7be1cc5436408fd2
muon-spectroscopy-computational-project
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58 -1.97500 3.95000 1.97500 1 Pd 4.83774 * Pd0+_1 |
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8ee2cc3374fe
planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_feff commit 0f66842e802430e887d1c6cb7be1cc5436408fd2
muon-spectroscopy-computational-project
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59 1.97500 -3.95000 -1.97500 1 Pd 4.83774 * Pd0+_1 |
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8ee2cc3374fe
planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_feff commit 0f66842e802430e887d1c6cb7be1cc5436408fd2
muon-spectroscopy-computational-project
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60 1.97500 -1.97500 -3.95000 1 Pd 4.83774 * Pd0+_1 |
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8ee2cc3374fe
planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_feff commit 0f66842e802430e887d1c6cb7be1cc5436408fd2
muon-spectroscopy-computational-project
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61 1.97500 -3.95000 1.97500 1 Pd 4.83774 * Pd0+_1 |
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8ee2cc3374fe
planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_feff commit 0f66842e802430e887d1c6cb7be1cc5436408fd2
muon-spectroscopy-computational-project
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62 1.97500 -1.97500 3.95000 1 Pd 4.83774 * Pd0+_1 |
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8ee2cc3374fe
planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_feff commit 0f66842e802430e887d1c6cb7be1cc5436408fd2
muon-spectroscopy-computational-project
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63 3.95000 -1.97500 1.97500 1 Pd 4.83774 * Pd0+_1 |
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8ee2cc3374fe
planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_feff commit 0f66842e802430e887d1c6cb7be1cc5436408fd2
muon-spectroscopy-computational-project
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64 1.97500 1.97500 -3.95000 1 Pd 4.83774 * Pd0+_1 |
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8ee2cc3374fe
planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_feff commit 0f66842e802430e887d1c6cb7be1cc5436408fd2
muon-spectroscopy-computational-project
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65 1.97500 3.95000 -1.97500 1 Pd 4.83774 * Pd0+_1 |
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8ee2cc3374fe
planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_feff commit 0f66842e802430e887d1c6cb7be1cc5436408fd2
muon-spectroscopy-computational-project
parents:
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66 3.95000 1.97500 -1.97500 1 Pd 4.83774 * Pd0+_1 |
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8ee2cc3374fe
planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_feff commit 0f66842e802430e887d1c6cb7be1cc5436408fd2
muon-spectroscopy-computational-project
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67 3.95000 1.97500 1.97500 1 Pd 4.83774 * Pd0+_1 |
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8ee2cc3374fe
planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_feff commit 0f66842e802430e887d1c6cb7be1cc5436408fd2
muon-spectroscopy-computational-project
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68 -1.97500 -3.95000 -1.97500 1 Pd 4.83774 * Pd0+_1 |
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8ee2cc3374fe
planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_feff commit 0f66842e802430e887d1c6cb7be1cc5436408fd2
muon-spectroscopy-computational-project
parents:
diff
changeset
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69 -1.97500 -1.97500 -3.95000 1 Pd 4.83774 * Pd0+_1 |
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8ee2cc3374fe
planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_feff commit 0f66842e802430e887d1c6cb7be1cc5436408fd2
muon-spectroscopy-computational-project
parents:
diff
changeset
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70 1.97500 1.97500 3.95000 1 Pd 4.83774 * Pd0+_1 |
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8ee2cc3374fe
planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_feff commit 0f66842e802430e887d1c6cb7be1cc5436408fd2
muon-spectroscopy-computational-project
parents:
diff
changeset
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71 1.97500 3.95000 1.97500 1 Pd 4.83774 * Pd0+_1 |
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8ee2cc3374fe
planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_feff commit 0f66842e802430e887d1c6cb7be1cc5436408fd2
muon-spectroscopy-computational-project
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72 |
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8ee2cc3374fe
planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_feff commit 0f66842e802430e887d1c6cb7be1cc5436408fd2
muon-spectroscopy-computational-project
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diff
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73 * END |
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8ee2cc3374fe
planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_feff commit 0f66842e802430e887d1c6cb7be1cc5436408fd2
muon-spectroscopy-computational-project
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74 |