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

view test-data/[FEFF_input_of_1564889.cif].txt @ 0:edf7f8ccf4af 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 5be486890442dedfb327289d597e1c8110240735
author muon-spectroscopy-computational-project
date Tue, 14 Nov 2023 15:35:09 +0000
parents
children 8ee2cc3374fe
line wrap: on
line source

* 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