Mercurial > repos > muon-spectroscopy-computational-project > larch_feff
diff 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 |
line wrap: on
line diff
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/[FEFF_input_of_1627088.cif].txt Mon Mar 04 11:43:32 2024 +0000 @@ -0,0 +1,74 @@ +*** 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 Pd0 <- 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 * Pd0+_1 + -1.97500 1.97500 0.00000 1 Pd 2.79307 * Pd0+_1 + -0.00000 -1.97500 1.97500 1 Pd 2.79307 * Pd0+_1 + 1.97500 -1.97500 0.00000 1 Pd 2.79307 * Pd0+_1 + 0.00000 1.97500 -1.97500 1 Pd 2.79307 * Pd0+_1 + 1.97500 0.00000 -1.97500 1 Pd 2.79307 * Pd0+_1 + -1.97500 -1.97500 -0.00000 1 Pd 2.79307 * Pd0+_1 + -1.97500 0.00000 -1.97500 1 Pd 2.79307 * Pd0+_1 + -0.00000 -1.97500 -1.97500 1 Pd 2.79307 * Pd0+_1 + 0.00000 1.97500 1.97500 1 Pd 2.79307 * Pd0+_1 + 1.97500 0.00000 1.97500 1 Pd 2.79307 * Pd0+_1 + 1.97500 1.97500 0.00000 1 Pd 2.79307 * Pd0+_1 + -3.95000 0.00000 -0.00000 1 Pd 3.95000 * Pd0+_1 + 3.95000 0.00000 0.00000 1 Pd 3.95000 * Pd0+_1 + -0.00000 -3.95000 -0.00000 1 Pd 3.95000 * Pd0+_1 + -0.00000 0.00000 -3.95000 1 Pd 3.95000 * Pd0+_1 + 0.00000 0.00000 3.95000 1 Pd 3.95000 * Pd0+_1 + 0.00000 3.95000 0.00000 1 Pd 3.95000 * Pd0+_1 + -3.95000 1.97500 1.97500 1 Pd 4.83774 * Pd0+_1 + 3.95000 -1.97500 -1.97500 1 Pd 4.83774 * Pd0+_1 + -3.95000 -1.97500 -1.97500 1 Pd 4.83774 * Pd0+_1 + -3.95000 -1.97500 1.97500 1 Pd 4.83774 * Pd0+_1 + -1.97500 -3.95000 1.97500 1 Pd 4.83774 * Pd0+_1 + -1.97500 -1.97500 3.95000 1 Pd 4.83774 * Pd0+_1 + -3.95000 1.97500 -1.97500 1 Pd 4.83774 * Pd0+_1 + -1.97500 1.97500 -3.95000 1 Pd 4.83774 * Pd0+_1 + -1.97500 3.95000 -1.97500 1 Pd 4.83774 * Pd0+_1 + -1.97500 1.97500 3.95000 1 Pd 4.83774 * Pd0+_1 + -1.97500 3.95000 1.97500 1 Pd 4.83774 * Pd0+_1 + 1.97500 -3.95000 -1.97500 1 Pd 4.83774 * Pd0+_1 + 1.97500 -1.97500 -3.95000 1 Pd 4.83774 * Pd0+_1 + 1.97500 -3.95000 1.97500 1 Pd 4.83774 * Pd0+_1 + 1.97500 -1.97500 3.95000 1 Pd 4.83774 * Pd0+_1 + 3.95000 -1.97500 1.97500 1 Pd 4.83774 * Pd0+_1 + 1.97500 1.97500 -3.95000 1 Pd 4.83774 * Pd0+_1 + 1.97500 3.95000 -1.97500 1 Pd 4.83774 * Pd0+_1 + 3.95000 1.97500 -1.97500 1 Pd 4.83774 * Pd0+_1 + 3.95000 1.97500 1.97500 1 Pd 4.83774 * Pd0+_1 + -1.97500 -3.95000 -1.97500 1 Pd 4.83774 * Pd0+_1 + -1.97500 -1.97500 -3.95000 1 Pd 4.83774 * Pd0+_1 + 1.97500 1.97500 3.95000 1 Pd 4.83774 * Pd0+_1 + 1.97500 3.95000 1.97500 1 Pd 4.83774 * Pd0+_1 + +* END +