Mercurial > repos > muon-spectroscopy-computational-project > larch_feff
diff test-data/[FEFF_input_of_AMS_Cu.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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--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/[FEFF_input_of_AMS_Cu.cif].txt Mon Mar 04 11:43:32 2024 +0000 @@ -0,0 +1,74 @@ +*** feff input generated by xraylarch cif2feff using pymatgen *** +TITLE Formula: Cu +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="Cu", absorber_site=1 +* index X Y Z species +* 1 0.000000 0.000000 0.000000 Cu <- absorber +* + + +HOLE 1 1.0 * Cu K edge, around 8979 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 29 Cu + 1 29 Cu + +ATOMS +* x y z ipot tag distance site_info + 0.00000 0.00000 0.00000 0 Cu 0.00000 * Cu_1 + -1.80748 1.80748 0.00000 1 Cu 2.55616 * Cu_1 + 1.80748 -1.80748 0.00000 1 Cu 2.55616 * Cu_1 + -1.80748 -1.80748 0.00000 1 Cu 2.55616 * Cu_1 + -1.80748 0.00000 -1.80748 1 Cu 2.55616 * Cu_1 + -1.80748 0.00000 1.80748 1 Cu 2.55616 * Cu_1 + -0.00000 -1.80748 -1.80748 1 Cu 2.55616 * Cu_1 + -0.00000 -1.80748 1.80748 1 Cu 2.55616 * Cu_1 + 0.00000 1.80748 -1.80748 1 Cu 2.55616 * Cu_1 + 1.80748 0.00000 -1.80748 1 Cu 2.55616 * Cu_1 + 0.00000 1.80748 1.80748 1 Cu 2.55616 * Cu_1 + 1.80748 0.00000 1.80748 1 Cu 2.55616 * Cu_1 + 1.80748 1.80748 0.00000 1 Cu 2.55616 * Cu_1 + -3.61496 0.00000 0.00000 1 Cu 3.61496 * Cu_1 + 3.61496 0.00000 0.00000 1 Cu 3.61496 * Cu_1 + -0.00000 -3.61496 0.00000 1 Cu 3.61496 * Cu_1 + -0.00000 0.00000 -3.61496 1 Cu 3.61496 * Cu_1 + 0.00000 0.00000 3.61496 1 Cu 3.61496 * Cu_1 + 0.00000 3.61496 0.00000 1 Cu 3.61496 * Cu_1 + -3.61496 1.80748 -1.80748 1 Cu 4.42740 * Cu_1 + -3.61496 1.80748 1.80748 1 Cu 4.42740 * Cu_1 + 3.61496 -1.80748 -1.80748 1 Cu 4.42740 * Cu_1 + 3.61496 -1.80748 1.80748 1 Cu 4.42740 * Cu_1 + -3.61496 -1.80748 -1.80748 1 Cu 4.42740 * Cu_1 + -1.80748 -3.61496 -1.80748 1 Cu 4.42740 * Cu_1 + -1.80748 -1.80748 -3.61496 1 Cu 4.42740 * Cu_1 + -3.61496 -1.80748 1.80748 1 Cu 4.42740 * Cu_1 + -1.80748 -3.61496 1.80748 1 Cu 4.42740 * Cu_1 + -1.80748 -1.80748 3.61496 1 Cu 4.42740 * Cu_1 + -1.80748 1.80748 -3.61496 1 Cu 4.42740 * Cu_1 + -1.80748 3.61496 -1.80748 1 Cu 4.42740 * Cu_1 + -1.80748 1.80748 3.61496 1 Cu 4.42740 * Cu_1 + -1.80748 3.61496 1.80748 1 Cu 4.42740 * Cu_1 + 1.80748 -3.61496 -1.80748 1 Cu 4.42740 * Cu_1 + 1.80748 -1.80748 -3.61496 1 Cu 4.42740 * Cu_1 + 1.80748 -3.61496 1.80748 1 Cu 4.42740 * Cu_1 + 1.80748 -1.80748 3.61496 1 Cu 4.42740 * Cu_1 + 1.80748 1.80748 -3.61496 1 Cu 4.42740 * Cu_1 + 1.80748 3.61496 -1.80748 1 Cu 4.42740 * Cu_1 + 3.61496 1.80748 -1.80748 1 Cu 4.42740 * Cu_1 + 1.80748 1.80748 3.61496 1 Cu 4.42740 * Cu_1 + 1.80748 3.61496 1.80748 1 Cu 4.42740 * Cu_1 + 3.61496 1.80748 1.80748 1 Cu 4.42740 * Cu_1 + +* END +