Mercurial > repos > muon-spectroscopy-computational-project > larch_feff
view test-data/[FEFF_input_of_1667441.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: LaMnO3 TITLE SpaceGroup: Pm-3m TITLE # sites: 5 * crystallographics sites: note that these sites may not be unique! * using absorber at site 2 in the list below * selected as absorber="Mn", absorber_site=1 * index X Y Z species * 1 0.500000 0.500000 0.500000 La * 2 0.000000 0.000000 0.000000 Mn <- absorber * 3 1.000000 0.000000 0.500000 O * 4 1.000000 0.500000 0.000000 O * 5 0.500000 0.000000 0.000000 O * HOLE 1 1.0 * Mn K edge, around 6539 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 25 Mn 1 8 O 2 57 La 3 25 Mn ATOMS * x y z ipot tag distance site_info 0.00000 0.00000 0.00000 0 Mn 0.00000 * Mn_2 -1.37150 0.00000 -1.37175 1 O 1.93977 * O_5 -1.37150 0.00000 1.37175 1 O 1.93977 * O_4 1.37150 0.00000 -1.37175 1 O 1.93977 * O_4 1.37150 0.00000 1.37175 1 O 1.93977 * O_5 -0.00034 1.94025 0.00000 1 O 1.94025 * O_3 0.00034 -1.94025 -0.00000 1 O 1.94025 * O_3 2.74266 1.94025 -0.00000 2 La 3.35958 * La_1 -2.74266 -1.94025 -0.00000 2 La 3.35958 * La_1 2.74334 -1.94025 -0.00000 2 La 3.36013 * La_1 -2.74334 1.94025 -0.00000 2 La 3.36013 * La_1 -0.00034 1.94025 -2.74350 2 La 3.36026 * La_1 -0.00034 1.94025 2.74350 2 La 3.36026 * La_1 0.00034 -1.94025 -2.74350 2 La 3.36026 * La_1 0.00034 -1.94025 2.74350 2 La 3.36026 * La_1 -2.74300 0.00000 -2.74350 3 Mn 3.87954 * Mn_2 -2.74300 0.00000 2.74350 3 Mn 3.87954 * Mn_2 2.74300 0.00000 -2.74350 3 Mn 3.87954 * Mn_2 2.74300 0.00000 2.74350 3 Mn 3.87954 * Mn_2 -0.00068 3.88050 0.00000 3 Mn 3.88050 * Mn_2 0.00068 -3.88050 -0.00000 3 Mn 3.88050 * Mn_2 -4.11450 0.00000 -1.37175 1 O 4.33714 * O_4 -4.11450 0.00000 1.37175 1 O 4.33714 * O_5 4.11450 0.00000 -1.37175 1 O 4.33714 * O_5 4.11450 0.00000 1.37175 1 O 4.33714 * O_4 -2.74266 -1.94025 -2.74350 1 O 4.33746 * O_3 -2.74266 -1.94025 2.74350 1 O 4.33746 * O_3 2.74266 1.94025 -2.74350 1 O 4.33746 * O_3 2.74266 1.94025 2.74350 1 O 4.33746 * O_3 -1.37150 0.00000 -4.11525 1 O 4.33778 * O_4 -1.37150 0.00000 4.11525 1 O 4.33778 * O_5 1.37150 0.00000 -4.11525 1 O 4.33778 * O_5 1.37150 0.00000 4.11525 1 O 4.33778 * O_4 -2.74334 1.94025 -2.74350 1 O 4.33789 * O_3 -2.74334 1.94025 2.74350 1 O 4.33789 * O_3 2.74334 -1.94025 -2.74350 1 O 4.33789 * O_3 2.74334 -1.94025 2.74350 1 O 4.33789 * O_3 -1.37082 -3.88050 -1.37175 1 O 4.33810 * O_5 -1.37082 -3.88050 1.37175 1 O 4.33810 * O_4 1.37082 3.88050 -1.37175 1 O 4.33810 * O_4 1.37082 3.88050 1.37175 1 O 4.33810 * O_5 -1.37218 3.88050 -1.37175 1 O 4.33853 * O_5 -1.37218 3.88050 1.37175 1 O 4.33853 * O_4 1.37218 -3.88050 -1.37175 1 O 4.33853 * O_4 1.37218 -3.88050 1.37175 1 O 4.33853 * O_5 * END