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comparison test-data/[FEFF_input_of_1564889.cif].txt @ 1:8ee2cc3374fe draft

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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 edf7f8ccf4af
children
comparison
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0:edf7f8ccf4af 1:8ee2cc3374fe
1 * This FEFF.inp file generated by pymatgen 1 *** feff input generated by xraylarch cif2feff using pymatgen ***
2 TITLE comment: None given 2 TITLE Formula: FeS2
3 TITLE Source: 3 TITLE SpaceGroup: Pnnm
4 TITLE Structure Summary: Fe2 S4 4 TITLE # sites: 6
5 TITLE Reduced formula: FeS2 5 * crystallographics sites: note that these sites may not be unique!
6 TITLE space group: (Pnnm), space number: (58) 6 * using absorber at site 1 in the list below
7 TITLE abc: 3.385200 4.447400 5.428700 7 * selected as absorber="Fe", absorber_site=1
8 TITLE angles: 90.000000 90.000000 90.000000 8 * index X Y Z species
9 TITLE sites: 6 9 * 1 0.000000 0.000000 0.000000 Fe <- absorber
10 * 1 Fe 0.000000 0.000000 0.000000 10 * 2 0.500000 0.500000 0.500000 Fe
11 * 2 Fe 0.500000 0.500000 0.500000 11 * 3 0.000000 0.199900 0.378040 S
12 * 3 S 0.000000 0.199900 0.378040 12 * 4 0.000000 0.800100 0.621960 S
13 * 4 S 0.000000 0.800100 0.621960 13 * 5 0.500000 0.699900 0.121960 S
14 * 5 S 0.500000 0.699900 0.121960 14 * 6 0.500000 0.300100 0.878040 S
15 * 6 S 0.500000 0.300100 0.878040 15 *
16 16
17 POTENTIALS 17
18 *ipot Z tag lmax1 lmax2 xnatph(stoichometry) spinph 18 HOLE 1 1.0 * Fe K edge, around 7112 eV (2nd number is S02)
19 ******- **- ****- ******- ******- ********************** ******** 19 CONTROL 1 1 1 0 * phase, paths, feff, chi
20 0 26 Fe -1 -1 0.0001 0 20 PRINT 1 0 0 0
21 1 26 Fe -1 -1 2 0 21 RMAX 4.00
22 2 16 S -1 -1 4 0 22
23 EXCHANGE 0
24
25 * POLARIZATION 0 0 0
26
27 POTENTIALS
28 * IPOT Z Tag
29 0 26 Fe
30 1 16 S
31 2 26 Fe
23 32
24 ATOMS 33 ATOMS
25 * x y z ipot Atom Distance Number 34 * x y z ipot tag distance site_info
26 **********- ********- ******- ****** ****** ********** ******** 35 0.00000 0.00000 0.00000 0 Fe 0.00000 * Fe_1
27 0 0 0 0 Fe 0 0 36 -0.88904 -2.05227 -0.00000 1 S 2.23656 * S_4
28 -0.889035 -2.05227 -0 2 S 2.23656 4 37 0.88904 2.05227 0.00000 1 S 2.23656 * S_3
29 0.889035 2.05227 0 2 S 2.23656 22 38 -1.33466 0.66208 -1.69260 1 S 2.25490 * S_5
30 -1.33466 0.662084 -1.6926 2 S 2.2549 6 39 -1.33466 0.66208 1.69260 1 S 2.25490 * S_5
31 -1.33466 0.662084 1.6926 2 S 2.2549 8 40 1.33466 -0.66208 -1.69260 1 S 2.25490 * S_6
32 1.33466 -0.662084 -1.6926 2 S 2.2549 11 41 1.33466 -0.66208 1.69260 1 S 2.25490 * S_6
33 1.33466 -0.662084 1.6926 2 S 2.2549 13 42 0.00000 0.00000 -3.38520 2 Fe 3.38520 * Fe_1
34 0 0 -3.3852 1 Fe 3.3852 18 43 0.00000 0.00000 3.38520 2 Fe 3.38520 * Fe_1
35 0 0 3.3852 1 Fe 3.3852 19 44 -0.88904 3.37643 0.00000 1 S 3.49152 * S_4
36 -0.889035 3.37643 0 2 S 3.49152 9 45 0.88904 -3.37643 -0.00000 1 S 3.49152 * S_3
37 0.889035 -3.37643 -0 2 S 3.49152 15 46 -3.11274 -0.66208 1.69260 1 S 3.60449 * S_6
38 -3.11273 -0.662084 -1.6926 2 S 3.60449 1 47 -3.11274 -0.66208 -1.69260 1 S 3.60449 * S_6
39 -3.11273 -0.662084 1.6926 2 S 3.60449 3 48 3.11274 0.66208 -1.69260 1 S 3.60449 * S_5
40 3.11273 0.662084 -1.6926 2 S 3.60449 16 49 3.11274 0.66208 1.69260 1 S 3.60449 * S_5
41 3.11273 0.662084 1.6926 2 S 3.60449 20 50 -2.22370 2.71435 -1.69260 2 Fe 3.89582 * Fe_2
42 -2.2237 -2.71435 -1.6926 1 Fe 3.89582 2 51 -2.22370 2.71435 1.69260 2 Fe 3.89582 * Fe_2
43 -2.2237 -2.71435 1.6926 1 Fe 3.89582 5 52 2.22370 -2.71435 -1.69260 2 Fe 3.89582 * Fe_2
44 -2.2237 2.71435 -1.6926 1 Fe 3.89582 7 53 2.22370 -2.71435 1.69260 2 Fe 3.89582 * Fe_2
45 -2.2237 2.71435 1.6926 1 Fe 3.89582 10 54 -2.22370 -2.71435 1.69260 2 Fe 3.89582 * Fe_2
46 2.2237 -2.71435 -1.6926 1 Fe 3.89582 12 55 2.22370 2.71435 -1.69260 2 Fe 3.89582 * Fe_2
47 2.2237 -2.71435 1.6926 1 Fe 3.89582 14 56 -2.22370 -2.71435 -1.69260 2 Fe 3.89582 * Fe_2
48 2.2237 2.71435 -1.6926 1 Fe 3.89582 17 57 2.22370 2.71435 1.69260 2 Fe 3.89582 * Fe_2
49 2.2237 2.71435 1.6926 1 Fe 3.89582 21
50 END
51 58
59 * END
52 60