Mercurial > repos > muon-spectroscopy-computational-project > larch_feff
diff test-data/[FEFF_input_of_1564889.cif].txt @ 0:edf7f8ccf4af draft
planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_feff commit 5be486890442dedfb327289d597e1c8110240735
| author | muon-spectroscopy-computational-project |
|---|---|
| date | Tue, 14 Nov 2023 15:35:09 +0000 |
| parents | |
| children | 8ee2cc3374fe |
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--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/[FEFF_input_of_1564889.cif].txt Tue Nov 14 15:35:09 2023 +0000 @@ -0,0 +1,52 @@ +* This FEFF.inp file generated by pymatgen +TITLE comment: None given +TITLE Source: +TITLE Structure Summary: Fe2 S4 +TITLE Reduced formula: FeS2 +TITLE space group: (Pnnm), space number: (58) +TITLE abc: 3.385200 4.447400 5.428700 +TITLE angles: 90.000000 90.000000 90.000000 +TITLE sites: 6 +* 1 Fe 0.000000 0.000000 0.000000 +* 2 Fe 0.500000 0.500000 0.500000 +* 3 S 0.000000 0.199900 0.378040 +* 4 S 0.000000 0.800100 0.621960 +* 5 S 0.500000 0.699900 0.121960 +* 6 S 0.500000 0.300100 0.878040 + +POTENTIALS + *ipot Z tag lmax1 lmax2 xnatph(stoichometry) spinph +******- **- ****- ******- ******- ********************** ******** + 0 26 Fe -1 -1 0.0001 0 + 1 26 Fe -1 -1 2 0 + 2 16 S -1 -1 4 0 + +ATOMS + * x y z ipot Atom Distance Number +**********- ********- ******- ****** ****** ********** ******** + 0 0 0 0 Fe 0 0 + -0.889035 -2.05227 -0 2 S 2.23656 4 + 0.889035 2.05227 0 2 S 2.23656 22 + -1.33466 0.662084 -1.6926 2 S 2.2549 6 + -1.33466 0.662084 1.6926 2 S 2.2549 8 + 1.33466 -0.662084 -1.6926 2 S 2.2549 11 + 1.33466 -0.662084 1.6926 2 S 2.2549 13 + 0 0 -3.3852 1 Fe 3.3852 18 + 0 0 3.3852 1 Fe 3.3852 19 + -0.889035 3.37643 0 2 S 3.49152 9 + 0.889035 -3.37643 -0 2 S 3.49152 15 + -3.11273 -0.662084 -1.6926 2 S 3.60449 1 + -3.11273 -0.662084 1.6926 2 S 3.60449 3 + 3.11273 0.662084 -1.6926 2 S 3.60449 16 + 3.11273 0.662084 1.6926 2 S 3.60449 20 + -2.2237 -2.71435 -1.6926 1 Fe 3.89582 2 + -2.2237 -2.71435 1.6926 1 Fe 3.89582 5 + -2.2237 2.71435 -1.6926 1 Fe 3.89582 7 + -2.2237 2.71435 1.6926 1 Fe 3.89582 10 + 2.2237 -2.71435 -1.6926 1 Fe 3.89582 12 + 2.2237 -2.71435 1.6926 1 Fe 3.89582 14 + 2.2237 2.71435 -1.6926 1 Fe 3.89582 17 + 2.2237 2.71435 1.6926 1 Fe 3.89582 21 +END + +