Mercurial > repos > muon-spectroscopy-computational-project > larch_feff
annotate test-data/[FEFF_input_of_1564889.cif].txt @ 0:edf7f8ccf4af draft
planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_feff commit 5be486890442dedfb327289d597e1c8110240735
| author | muon-spectroscopy-computational-project |
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| date | Tue, 14 Nov 2023 15:35:09 +0000 |
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| children | 8ee2cc3374fe |
| rev | line source |
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edf7f8ccf4af
planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_feff commit 5be486890442dedfb327289d597e1c8110240735
muon-spectroscopy-computational-project
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1 * This FEFF.inp file generated by pymatgen |
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edf7f8ccf4af
planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_feff commit 5be486890442dedfb327289d597e1c8110240735
muon-spectroscopy-computational-project
parents:
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2 TITLE comment: None given |
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edf7f8ccf4af
planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_feff commit 5be486890442dedfb327289d597e1c8110240735
muon-spectroscopy-computational-project
parents:
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3 TITLE Source: |
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edf7f8ccf4af
planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_feff commit 5be486890442dedfb327289d597e1c8110240735
muon-spectroscopy-computational-project
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4 TITLE Structure Summary: Fe2 S4 |
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edf7f8ccf4af
planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_feff commit 5be486890442dedfb327289d597e1c8110240735
muon-spectroscopy-computational-project
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5 TITLE Reduced formula: FeS2 |
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edf7f8ccf4af
planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_feff commit 5be486890442dedfb327289d597e1c8110240735
muon-spectroscopy-computational-project
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6 TITLE space group: (Pnnm), space number: (58) |
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edf7f8ccf4af
planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_feff commit 5be486890442dedfb327289d597e1c8110240735
muon-spectroscopy-computational-project
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7 TITLE abc: 3.385200 4.447400 5.428700 |
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edf7f8ccf4af
planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_feff commit 5be486890442dedfb327289d597e1c8110240735
muon-spectroscopy-computational-project
parents:
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changeset
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8 TITLE angles: 90.000000 90.000000 90.000000 |
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edf7f8ccf4af
planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_feff commit 5be486890442dedfb327289d597e1c8110240735
muon-spectroscopy-computational-project
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9 TITLE sites: 6 |
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edf7f8ccf4af
planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_feff commit 5be486890442dedfb327289d597e1c8110240735
muon-spectroscopy-computational-project
parents:
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10 * 1 Fe 0.000000 0.000000 0.000000 |
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edf7f8ccf4af
planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_feff commit 5be486890442dedfb327289d597e1c8110240735
muon-spectroscopy-computational-project
parents:
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11 * 2 Fe 0.500000 0.500000 0.500000 |
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edf7f8ccf4af
planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_feff commit 5be486890442dedfb327289d597e1c8110240735
muon-spectroscopy-computational-project
parents:
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12 * 3 S 0.000000 0.199900 0.378040 |
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edf7f8ccf4af
planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_feff commit 5be486890442dedfb327289d597e1c8110240735
muon-spectroscopy-computational-project
parents:
diff
changeset
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13 * 4 S 0.000000 0.800100 0.621960 |
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edf7f8ccf4af
planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_feff commit 5be486890442dedfb327289d597e1c8110240735
muon-spectroscopy-computational-project
parents:
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14 * 5 S 0.500000 0.699900 0.121960 |
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edf7f8ccf4af
planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_feff commit 5be486890442dedfb327289d597e1c8110240735
muon-spectroscopy-computational-project
parents:
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15 * 6 S 0.500000 0.300100 0.878040 |
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edf7f8ccf4af
planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_feff commit 5be486890442dedfb327289d597e1c8110240735
muon-spectroscopy-computational-project
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16 |
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edf7f8ccf4af
planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_feff commit 5be486890442dedfb327289d597e1c8110240735
muon-spectroscopy-computational-project
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17 POTENTIALS |
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edf7f8ccf4af
planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_feff commit 5be486890442dedfb327289d597e1c8110240735
muon-spectroscopy-computational-project
parents:
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18 *ipot Z tag lmax1 lmax2 xnatph(stoichometry) spinph |
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edf7f8ccf4af
planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_feff commit 5be486890442dedfb327289d597e1c8110240735
muon-spectroscopy-computational-project
parents:
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19 ******- **- ****- ******- ******- ********************** ******** |
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edf7f8ccf4af
planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_feff commit 5be486890442dedfb327289d597e1c8110240735
muon-spectroscopy-computational-project
parents:
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20 0 26 Fe -1 -1 0.0001 0 |
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edf7f8ccf4af
planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_feff commit 5be486890442dedfb327289d597e1c8110240735
muon-spectroscopy-computational-project
parents:
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21 1 26 Fe -1 -1 2 0 |
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edf7f8ccf4af
planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_feff commit 5be486890442dedfb327289d597e1c8110240735
muon-spectroscopy-computational-project
parents:
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22 2 16 S -1 -1 4 0 |
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edf7f8ccf4af
planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_feff commit 5be486890442dedfb327289d597e1c8110240735
muon-spectroscopy-computational-project
parents:
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23 |
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edf7f8ccf4af
planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_feff commit 5be486890442dedfb327289d597e1c8110240735
muon-spectroscopy-computational-project
parents:
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24 ATOMS |
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edf7f8ccf4af
planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_feff commit 5be486890442dedfb327289d597e1c8110240735
muon-spectroscopy-computational-project
parents:
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25 * x y z ipot Atom Distance Number |
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edf7f8ccf4af
planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_feff commit 5be486890442dedfb327289d597e1c8110240735
muon-spectroscopy-computational-project
parents:
diff
changeset
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26 **********- ********- ******- ****** ****** ********** ******** |
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edf7f8ccf4af
planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_feff commit 5be486890442dedfb327289d597e1c8110240735
muon-spectroscopy-computational-project
parents:
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27 0 0 0 0 Fe 0 0 |
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edf7f8ccf4af
planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_feff commit 5be486890442dedfb327289d597e1c8110240735
muon-spectroscopy-computational-project
parents:
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changeset
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28 -0.889035 -2.05227 -0 2 S 2.23656 4 |
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edf7f8ccf4af
planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_feff commit 5be486890442dedfb327289d597e1c8110240735
muon-spectroscopy-computational-project
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29 0.889035 2.05227 0 2 S 2.23656 22 |
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edf7f8ccf4af
planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_feff commit 5be486890442dedfb327289d597e1c8110240735
muon-spectroscopy-computational-project
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30 -1.33466 0.662084 -1.6926 2 S 2.2549 6 |
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edf7f8ccf4af
planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_feff commit 5be486890442dedfb327289d597e1c8110240735
muon-spectroscopy-computational-project
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31 -1.33466 0.662084 1.6926 2 S 2.2549 8 |
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edf7f8ccf4af
planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_feff commit 5be486890442dedfb327289d597e1c8110240735
muon-spectroscopy-computational-project
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32 1.33466 -0.662084 -1.6926 2 S 2.2549 11 |
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edf7f8ccf4af
planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_feff commit 5be486890442dedfb327289d597e1c8110240735
muon-spectroscopy-computational-project
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33 1.33466 -0.662084 1.6926 2 S 2.2549 13 |
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edf7f8ccf4af
planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_feff commit 5be486890442dedfb327289d597e1c8110240735
muon-spectroscopy-computational-project
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34 0 0 -3.3852 1 Fe 3.3852 18 |
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edf7f8ccf4af
planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_feff commit 5be486890442dedfb327289d597e1c8110240735
muon-spectroscopy-computational-project
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35 0 0 3.3852 1 Fe 3.3852 19 |
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edf7f8ccf4af
planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_feff commit 5be486890442dedfb327289d597e1c8110240735
muon-spectroscopy-computational-project
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36 -0.889035 3.37643 0 2 S 3.49152 9 |
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edf7f8ccf4af
planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_feff commit 5be486890442dedfb327289d597e1c8110240735
muon-spectroscopy-computational-project
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37 0.889035 -3.37643 -0 2 S 3.49152 15 |
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edf7f8ccf4af
planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_feff commit 5be486890442dedfb327289d597e1c8110240735
muon-spectroscopy-computational-project
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38 -3.11273 -0.662084 -1.6926 2 S 3.60449 1 |
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edf7f8ccf4af
planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_feff commit 5be486890442dedfb327289d597e1c8110240735
muon-spectroscopy-computational-project
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39 -3.11273 -0.662084 1.6926 2 S 3.60449 3 |
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edf7f8ccf4af
planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_feff commit 5be486890442dedfb327289d597e1c8110240735
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40 3.11273 0.662084 -1.6926 2 S 3.60449 16 |
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edf7f8ccf4af
planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_feff commit 5be486890442dedfb327289d597e1c8110240735
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41 3.11273 0.662084 1.6926 2 S 3.60449 20 |
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edf7f8ccf4af
planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_feff commit 5be486890442dedfb327289d597e1c8110240735
muon-spectroscopy-computational-project
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42 -2.2237 -2.71435 -1.6926 1 Fe 3.89582 2 |
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edf7f8ccf4af
planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_feff commit 5be486890442dedfb327289d597e1c8110240735
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43 -2.2237 -2.71435 1.6926 1 Fe 3.89582 5 |
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edf7f8ccf4af
planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_feff commit 5be486890442dedfb327289d597e1c8110240735
muon-spectroscopy-computational-project
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44 -2.2237 2.71435 -1.6926 1 Fe 3.89582 7 |
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edf7f8ccf4af
planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_feff commit 5be486890442dedfb327289d597e1c8110240735
muon-spectroscopy-computational-project
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45 -2.2237 2.71435 1.6926 1 Fe 3.89582 10 |
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edf7f8ccf4af
planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_feff commit 5be486890442dedfb327289d597e1c8110240735
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46 2.2237 -2.71435 -1.6926 1 Fe 3.89582 12 |
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edf7f8ccf4af
planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_feff commit 5be486890442dedfb327289d597e1c8110240735
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47 2.2237 -2.71435 1.6926 1 Fe 3.89582 14 |
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edf7f8ccf4af
planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_feff commit 5be486890442dedfb327289d597e1c8110240735
muon-spectroscopy-computational-project
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48 2.2237 2.71435 -1.6926 1 Fe 3.89582 17 |
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edf7f8ccf4af
planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_feff commit 5be486890442dedfb327289d597e1c8110240735
muon-spectroscopy-computational-project
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49 2.2237 2.71435 1.6926 1 Fe 3.89582 21 |
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edf7f8ccf4af
planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_feff commit 5be486890442dedfb327289d597e1c8110240735
muon-spectroscopy-computational-project
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50 END |
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edf7f8ccf4af
planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_feff commit 5be486890442dedfb327289d597e1c8110240735
muon-spectroscopy-computational-project
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51 |
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edf7f8ccf4af
planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_feff commit 5be486890442dedfb327289d597e1c8110240735
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