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view 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
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*** feff input generated by xraylarch cif2feff using pymatgen ***
TITLE Formula:    FeS2
TITLE SpaceGroup: Pnnm
TITLE # sites:    6
* crystallographics sites: note that these sites may not be unique!
*     using absorber at site 1 in the list below
*     selected as absorber="Fe", absorber_site=1
* index   X        Y        Z      species
*   1   0.000000 0.000000 0.000000  Fe   <- absorber
*   2   0.500000 0.500000 0.500000  Fe 
*   3   0.000000 0.199900 0.378040  S 
*   4   0.000000 0.800100 0.621960  S 
*   5   0.500000 0.699900 0.121960  S 
*   6   0.500000 0.300100 0.878040  S 
* 


HOLE    1  1.0  * Fe K edge, around 7112 eV (2nd number is S02)
CONTROL 1 1 1 0 * phase, paths, feff, chi
PRINT   1 0 0 0
RMAX    4.00

EXCHANGE 0

*  POLARIZATION  0 0 0

POTENTIALS
*    IPOT  Z   Tag
      0    26   Fe
      1    16   S
      2    26   Fe

ATOMS
*    x         y         z       ipot  tag   distance  site_info
    0.00000   0.00000   0.00000    0   Fe    0.00000  * Fe_1
   -0.88904  -2.05227  -0.00000    1   S     2.23656  * S_4
    0.88904   2.05227   0.00000    1   S     2.23656  * S_3
   -1.33466   0.66208  -1.69260    1   S     2.25490  * S_5
   -1.33466   0.66208   1.69260    1   S     2.25490  * S_5
    1.33466  -0.66208  -1.69260    1   S     2.25490  * S_6
    1.33466  -0.66208   1.69260    1   S     2.25490  * S_6
    0.00000   0.00000  -3.38520    2   Fe    3.38520  * Fe_1
    0.00000   0.00000   3.38520    2   Fe    3.38520  * Fe_1
   -0.88904   3.37643   0.00000    1   S     3.49152  * S_4
    0.88904  -3.37643  -0.00000    1   S     3.49152  * S_3
   -3.11274  -0.66208   1.69260    1   S     3.60449  * S_6
   -3.11274  -0.66208  -1.69260    1   S     3.60449  * S_6
    3.11274   0.66208  -1.69260    1   S     3.60449  * S_5
    3.11274   0.66208   1.69260    1   S     3.60449  * S_5
   -2.22370   2.71435  -1.69260    2   Fe    3.89582  * Fe_2
   -2.22370   2.71435   1.69260    2   Fe    3.89582  * Fe_2
    2.22370  -2.71435  -1.69260    2   Fe    3.89582  * Fe_2
    2.22370  -2.71435   1.69260    2   Fe    3.89582  * Fe_2
   -2.22370  -2.71435   1.69260    2   Fe    3.89582  * Fe_2
    2.22370   2.71435  -1.69260    2   Fe    3.89582  * Fe_2
   -2.22370  -2.71435  -1.69260    2   Fe    3.89582  * Fe_2
    2.22370   2.71435   1.69260    2   Fe    3.89582  * Fe_2

* END