Mercurial > repos > muon-spectroscopy-computational-project > larch_feff

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

Find changesets by keywords (author, files, the commit message), revision number or hash, or revset expression.
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
Ignore whitespace changes - Everywhere: Within whitespace: At end of lines:
rev   line source
1
8ee2cc3374fe planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_feff commit 0f66842e802430e887d1c6cb7be1cc5436408fd2
muon-spectroscopy-computational-project
parents: 0
diff changeset
1 *** feff input generated by xraylarch cif2feff using pymatgen ***
8ee2cc3374fe planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_feff commit 0f66842e802430e887d1c6cb7be1cc5436408fd2
muon-spectroscopy-computational-project
parents: 0
diff changeset
2 TITLE Formula: FeS2
8ee2cc3374fe planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_feff commit 0f66842e802430e887d1c6cb7be1cc5436408fd2
muon-spectroscopy-computational-project
parents: 0
diff changeset
3 TITLE SpaceGroup: Pnnm
8ee2cc3374fe planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_feff commit 0f66842e802430e887d1c6cb7be1cc5436408fd2
muon-spectroscopy-computational-project
parents: 0
diff changeset
4 TITLE # sites: 6
8ee2cc3374fe planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_feff commit 0f66842e802430e887d1c6cb7be1cc5436408fd2
muon-spectroscopy-computational-project
parents: 0
diff changeset
5 * crystallographics sites: note that these sites may not be unique!
8ee2cc3374fe planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_feff commit 0f66842e802430e887d1c6cb7be1cc5436408fd2
muon-spectroscopy-computational-project
parents: 0
diff changeset
6 * using absorber at site 1 in the list below
8ee2cc3374fe planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_feff commit 0f66842e802430e887d1c6cb7be1cc5436408fd2
muon-spectroscopy-computational-project
parents: 0
diff changeset
7 * selected as absorber="Fe", absorber_site=1
8ee2cc3374fe planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_feff commit 0f66842e802430e887d1c6cb7be1cc5436408fd2
muon-spectroscopy-computational-project
parents: 0
diff changeset
8 * index X Y Z species
8ee2cc3374fe planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_feff commit 0f66842e802430e887d1c6cb7be1cc5436408fd2
muon-spectroscopy-computational-project
parents: 0
diff changeset
9 * 1 0.000000 0.000000 0.000000 Fe <- absorber
8ee2cc3374fe planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_feff commit 0f66842e802430e887d1c6cb7be1cc5436408fd2
muon-spectroscopy-computational-project
parents: 0
diff changeset
10 * 2 0.500000 0.500000 0.500000 Fe
8ee2cc3374fe planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_feff commit 0f66842e802430e887d1c6cb7be1cc5436408fd2
muon-spectroscopy-computational-project
parents: 0
diff changeset
11 * 3 0.000000 0.199900 0.378040 S
8ee2cc3374fe planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_feff commit 0f66842e802430e887d1c6cb7be1cc5436408fd2
muon-spectroscopy-computational-project
parents: 0
diff changeset
12 * 4 0.000000 0.800100 0.621960 S
8ee2cc3374fe planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_feff commit 0f66842e802430e887d1c6cb7be1cc5436408fd2
muon-spectroscopy-computational-project
parents: 0
diff changeset
13 * 5 0.500000 0.699900 0.121960 S
8ee2cc3374fe planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_feff commit 0f66842e802430e887d1c6cb7be1cc5436408fd2
muon-spectroscopy-computational-project
parents: 0
diff changeset
14 * 6 0.500000 0.300100 0.878040 S
8ee2cc3374fe planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_feff commit 0f66842e802430e887d1c6cb7be1cc5436408fd2
muon-spectroscopy-computational-project
parents: 0
diff changeset
15 *
0
edf7f8ccf4af planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_feff commit 5be486890442dedfb327289d597e1c8110240735
muon-spectroscopy-computational-project
parents:
diff changeset
16
1
8ee2cc3374fe planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_feff commit 0f66842e802430e887d1c6cb7be1cc5436408fd2
muon-spectroscopy-computational-project
parents: 0
diff changeset
17
8ee2cc3374fe planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_feff commit 0f66842e802430e887d1c6cb7be1cc5436408fd2
muon-spectroscopy-computational-project
parents: 0
diff changeset
18 HOLE 1 1.0 * Fe K edge, around 7112 eV (2nd number is S02)
8ee2cc3374fe planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_feff commit 0f66842e802430e887d1c6cb7be1cc5436408fd2
muon-spectroscopy-computational-project
parents: 0
diff changeset
19 CONTROL 1 1 1 0 * phase, paths, feff, chi
8ee2cc3374fe planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_feff commit 0f66842e802430e887d1c6cb7be1cc5436408fd2
muon-spectroscopy-computational-project
parents: 0
diff changeset
20 PRINT 1 0 0 0
8ee2cc3374fe planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_feff commit 0f66842e802430e887d1c6cb7be1cc5436408fd2
muon-spectroscopy-computational-project
parents: 0
diff changeset
21 RMAX 4.00
8ee2cc3374fe planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_feff commit 0f66842e802430e887d1c6cb7be1cc5436408fd2
muon-spectroscopy-computational-project
parents: 0
diff changeset
22
8ee2cc3374fe planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_feff commit 0f66842e802430e887d1c6cb7be1cc5436408fd2
muon-spectroscopy-computational-project
parents: 0
diff changeset
23 EXCHANGE 0
8ee2cc3374fe planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_feff commit 0f66842e802430e887d1c6cb7be1cc5436408fd2
muon-spectroscopy-computational-project
parents: 0
diff changeset
24
8ee2cc3374fe planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_feff commit 0f66842e802430e887d1c6cb7be1cc5436408fd2
muon-spectroscopy-computational-project
parents: 0
diff changeset
25 * POLARIZATION 0 0 0
8ee2cc3374fe planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_feff commit 0f66842e802430e887d1c6cb7be1cc5436408fd2
muon-spectroscopy-computational-project
parents: 0
diff changeset
26
8ee2cc3374fe planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_feff commit 0f66842e802430e887d1c6cb7be1cc5436408fd2
muon-spectroscopy-computational-project
parents: 0
diff changeset
27 POTENTIALS
8ee2cc3374fe planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_feff commit 0f66842e802430e887d1c6cb7be1cc5436408fd2
muon-spectroscopy-computational-project
parents: 0
diff changeset
28 * IPOT Z Tag
8ee2cc3374fe planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_feff commit 0f66842e802430e887d1c6cb7be1cc5436408fd2
muon-spectroscopy-computational-project
parents: 0
diff changeset
29 0 26 Fe
8ee2cc3374fe planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_feff commit 0f66842e802430e887d1c6cb7be1cc5436408fd2
muon-spectroscopy-computational-project
parents: 0
diff changeset
30 1 16 S
8ee2cc3374fe planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_feff commit 0f66842e802430e887d1c6cb7be1cc5436408fd2
muon-spectroscopy-computational-project
parents: 0
diff changeset
31 2 26 Fe
0
edf7f8ccf4af planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_feff commit 5be486890442dedfb327289d597e1c8110240735
muon-spectroscopy-computational-project
parents:
diff changeset
32
edf7f8ccf4af planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_feff commit 5be486890442dedfb327289d597e1c8110240735
muon-spectroscopy-computational-project
parents:
diff changeset
33 ATOMS
1
8ee2cc3374fe planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_feff commit 0f66842e802430e887d1c6cb7be1cc5436408fd2
muon-spectroscopy-computational-project
parents: 0
diff changeset
34 * x y z ipot tag distance site_info
8ee2cc3374fe planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_feff commit 0f66842e802430e887d1c6cb7be1cc5436408fd2
muon-spectroscopy-computational-project
parents: 0
diff changeset
35 0.00000 0.00000 0.00000 0 Fe 0.00000 * Fe_1
8ee2cc3374fe planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_feff commit 0f66842e802430e887d1c6cb7be1cc5436408fd2
muon-spectroscopy-computational-project
parents: 0
diff changeset
36 -0.88904 -2.05227 -0.00000 1 S 2.23656 * S_4
8ee2cc3374fe planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_feff commit 0f66842e802430e887d1c6cb7be1cc5436408fd2
muon-spectroscopy-computational-project
parents: 0
diff changeset
37 0.88904 2.05227 0.00000 1 S 2.23656 * S_3
8ee2cc3374fe planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_feff commit 0f66842e802430e887d1c6cb7be1cc5436408fd2
muon-spectroscopy-computational-project
parents: 0
diff changeset
38 -1.33466 0.66208 -1.69260 1 S 2.25490 * S_5
8ee2cc3374fe planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_feff commit 0f66842e802430e887d1c6cb7be1cc5436408fd2
muon-spectroscopy-computational-project
parents: 0
diff changeset
39 -1.33466 0.66208 1.69260 1 S 2.25490 * S_5
8ee2cc3374fe planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_feff commit 0f66842e802430e887d1c6cb7be1cc5436408fd2
muon-spectroscopy-computational-project
parents: 0
diff changeset
40 1.33466 -0.66208 -1.69260 1 S 2.25490 * S_6
8ee2cc3374fe planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_feff commit 0f66842e802430e887d1c6cb7be1cc5436408fd2
muon-spectroscopy-computational-project
parents: 0
diff changeset
41 1.33466 -0.66208 1.69260 1 S 2.25490 * S_6
8ee2cc3374fe planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_feff commit 0f66842e802430e887d1c6cb7be1cc5436408fd2
muon-spectroscopy-computational-project
parents: 0
diff changeset
42 0.00000 0.00000 -3.38520 2 Fe 3.38520 * Fe_1
8ee2cc3374fe planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_feff commit 0f66842e802430e887d1c6cb7be1cc5436408fd2
muon-spectroscopy-computational-project
parents: 0
diff changeset
43 0.00000 0.00000 3.38520 2 Fe 3.38520 * Fe_1
8ee2cc3374fe planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_feff commit 0f66842e802430e887d1c6cb7be1cc5436408fd2
muon-spectroscopy-computational-project
parents: 0
diff changeset
44 -0.88904 3.37643 0.00000 1 S 3.49152 * S_4
8ee2cc3374fe planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_feff commit 0f66842e802430e887d1c6cb7be1cc5436408fd2
muon-spectroscopy-computational-project
parents: 0
diff changeset
45 0.88904 -3.37643 -0.00000 1 S 3.49152 * S_3
8ee2cc3374fe planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_feff commit 0f66842e802430e887d1c6cb7be1cc5436408fd2
muon-spectroscopy-computational-project
parents: 0
diff changeset
46 -3.11274 -0.66208 1.69260 1 S 3.60449 * S_6
8ee2cc3374fe planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_feff commit 0f66842e802430e887d1c6cb7be1cc5436408fd2
muon-spectroscopy-computational-project
parents: 0
diff changeset
47 -3.11274 -0.66208 -1.69260 1 S 3.60449 * S_6
8ee2cc3374fe planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_feff commit 0f66842e802430e887d1c6cb7be1cc5436408fd2
muon-spectroscopy-computational-project
parents: 0
diff changeset
48 3.11274 0.66208 -1.69260 1 S 3.60449 * S_5
8ee2cc3374fe planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_feff commit 0f66842e802430e887d1c6cb7be1cc5436408fd2
muon-spectroscopy-computational-project
parents: 0
diff changeset
49 3.11274 0.66208 1.69260 1 S 3.60449 * S_5
8ee2cc3374fe planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_feff commit 0f66842e802430e887d1c6cb7be1cc5436408fd2
muon-spectroscopy-computational-project
parents: 0
diff changeset
50 -2.22370 2.71435 -1.69260 2 Fe 3.89582 * Fe_2
8ee2cc3374fe planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_feff commit 0f66842e802430e887d1c6cb7be1cc5436408fd2
muon-spectroscopy-computational-project
parents: 0
diff changeset
51 -2.22370 2.71435 1.69260 2 Fe 3.89582 * Fe_2
8ee2cc3374fe planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_feff commit 0f66842e802430e887d1c6cb7be1cc5436408fd2
muon-spectroscopy-computational-project
parents: 0
diff changeset
52 2.22370 -2.71435 -1.69260 2 Fe 3.89582 * Fe_2
8ee2cc3374fe planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_feff commit 0f66842e802430e887d1c6cb7be1cc5436408fd2
muon-spectroscopy-computational-project
parents: 0
diff changeset
53 2.22370 -2.71435 1.69260 2 Fe 3.89582 * Fe_2
8ee2cc3374fe planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_feff commit 0f66842e802430e887d1c6cb7be1cc5436408fd2
muon-spectroscopy-computational-project
parents: 0
diff changeset
54 -2.22370 -2.71435 1.69260 2 Fe 3.89582 * Fe_2
8ee2cc3374fe planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_feff commit 0f66842e802430e887d1c6cb7be1cc5436408fd2
muon-spectroscopy-computational-project
parents: 0
diff changeset
55 2.22370 2.71435 -1.69260 2 Fe 3.89582 * Fe_2
8ee2cc3374fe planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_feff commit 0f66842e802430e887d1c6cb7be1cc5436408fd2
muon-spectroscopy-computational-project
parents: 0
diff changeset
56 -2.22370 -2.71435 -1.69260 2 Fe 3.89582 * Fe_2
8ee2cc3374fe planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_feff commit 0f66842e802430e887d1c6cb7be1cc5436408fd2
muon-spectroscopy-computational-project
parents: 0
diff changeset
57 2.22370 2.71435 1.69260 2 Fe 3.89582 * Fe_2
0
edf7f8ccf4af planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_feff commit 5be486890442dedfb327289d597e1c8110240735
muon-spectroscopy-computational-project
parents:
diff changeset
58
1
8ee2cc3374fe planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_feff commit 0f66842e802430e887d1c6cb7be1cc5436408fd2
muon-spectroscopy-computational-project
parents: 0
diff changeset
59 * END
0
edf7f8ccf4af planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_feff commit 5be486890442dedfb327289d597e1c8110240735
muon-spectroscopy-computational-project
parents:
diff changeset
60