Mercurial > repos > muon-spectroscopy-computational-project > larch_feff
view test-data/[FEFF_input_of_AMS_Cu.cif].txt @ 3:8ee492af5586 draft default tip
planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_feff commit 4814f53888643f1d3667789050914675fffb7d59
| author | muon-spectroscopy-computational-project |
|---|---|
| date | Fri, 23 Aug 2024 14:10:38 +0000 |
| parents | 8ee2cc3374fe |
| children |
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*** 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