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comparison test-data/[FEFF_input_of_1564889.cif].txt @ 0:edf7f8ccf4af draft

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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
comparison
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-1:000000000000 0:edf7f8ccf4af
1 * This FEFF.inp file generated by pymatgen
2 TITLE comment: None given
3 TITLE Source:
4 TITLE Structure Summary: Fe2 S4
5 TITLE Reduced formula: FeS2
6 TITLE space group: (Pnnm), space number: (58)
7 TITLE abc: 3.385200 4.447400 5.428700
8 TITLE angles: 90.000000 90.000000 90.000000
9 TITLE sites: 6
10 * 1 Fe 0.000000 0.000000 0.000000
11 * 2 Fe 0.500000 0.500000 0.500000
12 * 3 S 0.000000 0.199900 0.378040
13 * 4 S 0.000000 0.800100 0.621960
14 * 5 S 0.500000 0.699900 0.121960
15 * 6 S 0.500000 0.300100 0.878040
16
17 POTENTIALS
18 *ipot Z tag lmax1 lmax2 xnatph(stoichometry) spinph
19 ******- **- ****- ******- ******- ********************** ********
20 0 26 Fe -1 -1 0.0001 0
21 1 26 Fe -1 -1 2 0
22 2 16 S -1 -1 4 0
23
24 ATOMS
25 * x y z ipot Atom Distance Number
26 **********- ********- ******- ****** ****** ********** ********
27 0 0 0 0 Fe 0 0
28 -0.889035 -2.05227 -0 2 S 2.23656 4
29 0.889035 2.05227 0 2 S 2.23656 22
30 -1.33466 0.662084 -1.6926 2 S 2.2549 6
31 -1.33466 0.662084 1.6926 2 S 2.2549 8
32 1.33466 -0.662084 -1.6926 2 S 2.2549 11
33 1.33466 -0.662084 1.6926 2 S 2.2549 13
34 0 0 -3.3852 1 Fe 3.3852 18
35 0 0 3.3852 1 Fe 3.3852 19
36 -0.889035 3.37643 0 2 S 3.49152 9
37 0.889035 -3.37643 -0 2 S 3.49152 15
38 -3.11273 -0.662084 -1.6926 2 S 3.60449 1
39 -3.11273 -0.662084 1.6926 2 S 3.60449 3
40 3.11273 0.662084 -1.6926 2 S 3.60449 16
41 3.11273 0.662084 1.6926 2 S 3.60449 20
42 -2.2237 -2.71435 -1.6926 1 Fe 3.89582 2
43 -2.2237 -2.71435 1.6926 1 Fe 3.89582 5
44 -2.2237 2.71435 -1.6926 1 Fe 3.89582 7
45 -2.2237 2.71435 1.6926 1 Fe 3.89582 10
46 2.2237 -2.71435 -1.6926 1 Fe 3.89582 12
47 2.2237 -2.71435 1.6926 1 Fe 3.89582 14
48 2.2237 2.71435 -1.6926 1 Fe 3.89582 17
49 2.2237 2.71435 1.6926 1 Fe 3.89582 21
50 END
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