Mercurial > repos > muon-spectroscopy-computational-project > larch_feff
view test-data/[FEFF_input_of_1627088_modified.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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*** feff input generated by xraylarch cif2feff using pymatgen *** TITLE Formula: Pd TITLE SpaceGroup: Fm-3m TITLE # sites: 1 * crystallographics sites: note that these sites may not be unique! * using absorber at site 1 in the list below * selected as absorber="Pd", absorber_site=1 * index X Y Z species * 1 0.000000 0.000000 0.000000 Pd <- absorber * HOLE 1 1.0 * Pd K edge, around 24350 eV (2nd number is S02) CONTROL 1 1 1 0 * phase, paths, feff, chi PRINT 1 0 0 0 RMAX 5.00 EXCHANGE 0 * POLARIZATION 0 0 0 POTENTIALS * IPOT Z Tag 0 46 Pd 1 46 Pd ATOMS * x y z ipot tag distance site_info 0.00000 0.00000 0.00000 0 Pd 0.00000 * Pd_1 -1.97500 0.00000 1.97500 1 Pd 2.79307 * Pd_1 -1.97500 1.97500 0.00000 1 Pd 2.79307 * Pd_1 -0.00000 -1.97500 1.97500 1 Pd 2.79307 * Pd_1 1.97500 -1.97500 0.00000 1 Pd 2.79307 * Pd_1 0.00000 1.97500 -1.97500 1 Pd 2.79307 * Pd_1 1.97500 0.00000 -1.97500 1 Pd 2.79307 * Pd_1 -1.97500 -1.97500 -0.00000 1 Pd 2.79307 * Pd_1 -1.97500 0.00000 -1.97500 1 Pd 2.79307 * Pd_1 -0.00000 -1.97500 -1.97500 1 Pd 2.79307 * Pd_1 0.00000 1.97500 1.97500 1 Pd 2.79307 * Pd_1 1.97500 0.00000 1.97500 1 Pd 2.79307 * Pd_1 1.97500 1.97500 0.00000 1 Pd 2.79307 * Pd_1 -3.95000 0.00000 -0.00000 1 Pd 3.95000 * Pd_1 3.95000 0.00000 0.00000 1 Pd 3.95000 * Pd_1 -0.00000 -3.95000 -0.00000 1 Pd 3.95000 * Pd_1 -0.00000 0.00000 -3.95000 1 Pd 3.95000 * Pd_1 0.00000 0.00000 3.95000 1 Pd 3.95000 * Pd_1 0.00000 3.95000 0.00000 1 Pd 3.95000 * Pd_1 -3.95000 1.97500 1.97500 1 Pd 4.83774 * Pd_1 3.95000 -1.97500 -1.97500 1 Pd 4.83774 * Pd_1 -3.95000 -1.97500 -1.97500 1 Pd 4.83774 * Pd_1 -3.95000 -1.97500 1.97500 1 Pd 4.83774 * Pd_1 -1.97500 -3.95000 1.97500 1 Pd 4.83774 * Pd_1 -1.97500 -1.97500 3.95000 1 Pd 4.83774 * Pd_1 -3.95000 1.97500 -1.97500 1 Pd 4.83774 * Pd_1 -1.97500 1.97500 -3.95000 1 Pd 4.83774 * Pd_1 -1.97500 3.95000 -1.97500 1 Pd 4.83774 * Pd_1 -1.97500 1.97500 3.95000 1 Pd 4.83774 * Pd_1 -1.97500 3.95000 1.97500 1 Pd 4.83774 * Pd_1 1.97500 -3.95000 -1.97500 1 Pd 4.83774 * Pd_1 1.97500 -1.97500 -3.95000 1 Pd 4.83774 * Pd_1 1.97500 -3.95000 1.97500 1 Pd 4.83774 * Pd_1 1.97500 -1.97500 3.95000 1 Pd 4.83774 * Pd_1 3.95000 -1.97500 1.97500 1 Pd 4.83774 * Pd_1 1.97500 1.97500 -3.95000 1 Pd 4.83774 * Pd_1 1.97500 3.95000 -1.97500 1 Pd 4.83774 * Pd_1 3.95000 1.97500 -1.97500 1 Pd 4.83774 * Pd_1 3.95000 1.97500 1.97500 1 Pd 4.83774 * Pd_1 -1.97500 -3.95000 -1.97500 1 Pd 4.83774 * Pd_1 -1.97500 -1.97500 -3.95000 1 Pd 4.83774 * Pd_1 1.97500 1.97500 3.95000 1 Pd 4.83774 * Pd_1 1.97500 3.95000 1.97500 1 Pd 4.83774 * Pd_1 * END