Mercurial > repos > muon-spectroscopy-computational-project > larch_feff
comparison test-data/[FEFF_input_of_1627088.cif].txt @ 1:8ee2cc3374fe draft
planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_feff commit 0f66842e802430e887d1c6cb7be1cc5436408fd2
| author | muon-spectroscopy-computational-project |
|---|---|
| date | Mon, 04 Mar 2024 11:43:32 +0000 |
| parents | |
| children |
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| 0:edf7f8ccf4af | 1:8ee2cc3374fe |
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| 1 *** feff input generated by xraylarch cif2feff using pymatgen *** | |
| 2 TITLE Formula: Pd | |
| 3 TITLE SpaceGroup: Fm-3m | |
| 4 TITLE # sites: 1 | |
| 5 * crystallographics sites: note that these sites may not be unique! | |
| 6 * using absorber at site 1 in the list below | |
| 7 * selected as absorber="Pd", absorber_site=1 | |
| 8 * index X Y Z species | |
| 9 * 1 0.000000 0.000000 0.000000 Pd0 <- absorber | |
| 10 * | |
| 11 | |
| 12 | |
| 13 HOLE 1 1.0 * Pd K edge, around 24350 eV (2nd number is S02) | |
| 14 CONTROL 1 1 1 0 * phase, paths, feff, chi | |
| 15 PRINT 1 0 0 0 | |
| 16 RMAX 5.00 | |
| 17 | |
| 18 EXCHANGE 0 | |
| 19 | |
| 20 * POLARIZATION 0 0 0 | |
| 21 | |
| 22 POTENTIALS | |
| 23 * IPOT Z Tag | |
| 24 0 46 Pd | |
| 25 1 46 Pd | |
| 26 | |
| 27 ATOMS | |
| 28 * x y z ipot tag distance site_info | |
| 29 0.00000 0.00000 0.00000 0 Pd 0.00000 * Pd_1 | |
| 30 -1.97500 0.00000 1.97500 1 Pd 2.79307 * Pd0+_1 | |
| 31 -1.97500 1.97500 0.00000 1 Pd 2.79307 * Pd0+_1 | |
| 32 -0.00000 -1.97500 1.97500 1 Pd 2.79307 * Pd0+_1 | |
| 33 1.97500 -1.97500 0.00000 1 Pd 2.79307 * Pd0+_1 | |
| 34 0.00000 1.97500 -1.97500 1 Pd 2.79307 * Pd0+_1 | |
| 35 1.97500 0.00000 -1.97500 1 Pd 2.79307 * Pd0+_1 | |
| 36 -1.97500 -1.97500 -0.00000 1 Pd 2.79307 * Pd0+_1 | |
| 37 -1.97500 0.00000 -1.97500 1 Pd 2.79307 * Pd0+_1 | |
| 38 -0.00000 -1.97500 -1.97500 1 Pd 2.79307 * Pd0+_1 | |
| 39 0.00000 1.97500 1.97500 1 Pd 2.79307 * Pd0+_1 | |
| 40 1.97500 0.00000 1.97500 1 Pd 2.79307 * Pd0+_1 | |
| 41 1.97500 1.97500 0.00000 1 Pd 2.79307 * Pd0+_1 | |
| 42 -3.95000 0.00000 -0.00000 1 Pd 3.95000 * Pd0+_1 | |
| 43 3.95000 0.00000 0.00000 1 Pd 3.95000 * Pd0+_1 | |
| 44 -0.00000 -3.95000 -0.00000 1 Pd 3.95000 * Pd0+_1 | |
| 45 -0.00000 0.00000 -3.95000 1 Pd 3.95000 * Pd0+_1 | |
| 46 0.00000 0.00000 3.95000 1 Pd 3.95000 * Pd0+_1 | |
| 47 0.00000 3.95000 0.00000 1 Pd 3.95000 * Pd0+_1 | |
| 48 -3.95000 1.97500 1.97500 1 Pd 4.83774 * Pd0+_1 | |
| 49 3.95000 -1.97500 -1.97500 1 Pd 4.83774 * Pd0+_1 | |
| 50 -3.95000 -1.97500 -1.97500 1 Pd 4.83774 * Pd0+_1 | |
| 51 -3.95000 -1.97500 1.97500 1 Pd 4.83774 * Pd0+_1 | |
| 52 -1.97500 -3.95000 1.97500 1 Pd 4.83774 * Pd0+_1 | |
| 53 -1.97500 -1.97500 3.95000 1 Pd 4.83774 * Pd0+_1 | |
| 54 -3.95000 1.97500 -1.97500 1 Pd 4.83774 * Pd0+_1 | |
| 55 -1.97500 1.97500 -3.95000 1 Pd 4.83774 * Pd0+_1 | |
| 56 -1.97500 3.95000 -1.97500 1 Pd 4.83774 * Pd0+_1 | |
| 57 -1.97500 1.97500 3.95000 1 Pd 4.83774 * Pd0+_1 | |
| 58 -1.97500 3.95000 1.97500 1 Pd 4.83774 * Pd0+_1 | |
| 59 1.97500 -3.95000 -1.97500 1 Pd 4.83774 * Pd0+_1 | |
| 60 1.97500 -1.97500 -3.95000 1 Pd 4.83774 * Pd0+_1 | |
| 61 1.97500 -3.95000 1.97500 1 Pd 4.83774 * Pd0+_1 | |
| 62 1.97500 -1.97500 3.95000 1 Pd 4.83774 * Pd0+_1 | |
| 63 3.95000 -1.97500 1.97500 1 Pd 4.83774 * Pd0+_1 | |
| 64 1.97500 1.97500 -3.95000 1 Pd 4.83774 * Pd0+_1 | |
| 65 1.97500 3.95000 -1.97500 1 Pd 4.83774 * Pd0+_1 | |
| 66 3.95000 1.97500 -1.97500 1 Pd 4.83774 * Pd0+_1 | |
| 67 3.95000 1.97500 1.97500 1 Pd 4.83774 * Pd0+_1 | |
| 68 -1.97500 -3.95000 -1.97500 1 Pd 4.83774 * Pd0+_1 | |
| 69 -1.97500 -1.97500 -3.95000 1 Pd 4.83774 * Pd0+_1 | |
| 70 1.97500 1.97500 3.95000 1 Pd 4.83774 * Pd0+_1 | |
| 71 1.97500 3.95000 1.97500 1 Pd 4.83774 * Pd0+_1 | |
| 72 | |
| 73 * END | |
| 74 |