Mercurial > repos > muon-spectroscopy-computational-project > cif2cell

view test-data/Si_out.cell @ 2:60ad7a4f1faf draft

Find changesets by keywords (author, files, the commit message), revision number or hash, or revset expression.
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/cif2cell commit 4f06b404d8b7fb83995f3052faa7e2ec7811f507
author muon-spectroscopy-computational-project
date Fri, 03 Feb 2023 15:38:50 +0000
parents 53df1118d404
children
line wrap: on
line source

#************************************************************************************
#*                   Generated by cif2cell 2.0.0 2022-03-30 10:03                   *
#*  T. Bjorkman, Comp. Phys. Commun. 182, 1183-1186 (2011). Please cite generously. *
#*                                                                                  *
#*                Data obtained from ICSD. Reference number : 51688                 *
#*                                  Si   (Silicon)                                  *
#*        Toebbens, D.M. et al., Materials Science Forum 378, 288-293 (2001)        *
#************************************************************************************

%BLOCK LATTICE_CART
ang    # angstrom units
   2.715265000000000   2.715265000000000   0.000000000000000
   2.715265000000000   0.000000000000000   2.715265000000000
   0.000000000000000   2.715265000000000   2.715265000000000
%ENDBLOCK LATTICE_CART

%BLOCK POSITIONS_FRAC
Si   0.000000000000000   0.000000000000000   0.000000000000000 
Si   0.250000000000000   0.250000000000000   0.250000000000000 
%ENDBLOCK POSITIONS_FRAC

# Commented out pseudopotential block for easy editing
#%BLOCK SPECIES_POT
# Si  Si_00.usp
#%ENDBLOCK SPECIES_POT

%BLOCK SYMMETRY_OPS
# Symm. op. 1
  1.000000000000000   0.000000000000000   0.000000000000000 
  0.000000000000000   1.000000000000000   0.000000000000000 
  0.000000000000000   0.000000000000000   1.000000000000000 
  0.000000000000000   0.000000000000000   0.000000000000000 
# Symm. op. 2
 -1.000000000000000   0.000000000000000   0.000000000000000 
  0.000000000000000  -1.000000000000000   0.000000000000000 
  0.000000000000000   0.000000000000000   1.000000000000000 
  0.000000000000000   0.000000000000000   0.000000000000000 
# Symm. op. 3
 -1.000000000000000   0.000000000000000   0.000000000000000 
  0.000000000000000   1.000000000000000   0.000000000000000 
  0.000000000000000   0.000000000000000  -1.000000000000000 
  0.000000000000000   0.000000000000000   0.000000000000000 
# Symm. op. 4
  1.000000000000000   0.000000000000000   0.000000000000000 
  0.000000000000000  -1.000000000000000   0.000000000000000 
  0.000000000000000   0.000000000000000  -1.000000000000000 
  0.000000000000000   0.000000000000000   0.000000000000000 
# Symm. op. 5
  0.000000000000000   0.000000000000000  -1.000000000000000 
 -1.000000000000000   0.000000000000000   0.000000000000000 
  0.000000000000000   1.000000000000000   0.000000000000000 
  0.000000000000000   0.000000000000000   0.000000000000000 
# Symm. op. 6
  0.000000000000000  -1.000000000000000   0.000000000000000 
  0.000000000000000   0.000000000000000   1.000000000000000 
 -1.000000000000000   0.000000000000000   0.000000000000000 
  0.000000000000000   0.000000000000000   0.000000000000000 
# Symm. op. 7
  0.000000000000000   0.000000000000000  -1.000000000000000 
  1.000000000000000   0.000000000000000   0.000000000000000 
  0.000000000000000  -1.000000000000000   0.000000000000000 
  0.000000000000000   0.000000000000000   0.000000000000000 
# Symm. op. 8
  0.000000000000000   0.000000000000000  -1.000000000000000 
  0.000000000000000   1.000000000000000   0.000000000000000 
 -1.000000000000000   0.000000000000000   0.000000000000000 
  0.000000000000000   0.000000000000000   0.000000000000000 
# Symm. op. 9
  0.000000000000000  -1.000000000000000   0.000000000000000 
 -1.000000000000000   0.000000000000000   0.000000000000000 
  0.000000000000000   0.000000000000000   1.000000000000000 
  0.000000000000000   0.000000000000000   0.000000000000000 
# Symm. op. 10
  0.000000000000000  -1.000000000000000   0.000000000000000 
  1.000000000000000   0.000000000000000   0.000000000000000 
  0.000000000000000   0.000000000000000  -1.000000000000000 
  0.000000000000000   0.000000000000000   0.000000000000000 
# Symm. op. 11
 -1.000000000000000   0.000000000000000   0.000000000000000 
  0.000000000000000   0.000000000000000  -1.000000000000000 
  0.000000000000000   1.000000000000000   0.000000000000000 
  0.000000000000000   0.000000000000000   0.000000000000000 
# Symm. op. 12
 -1.000000000000000   0.000000000000000   0.000000000000000 
  0.000000000000000   0.000000000000000   1.000000000000000 
  0.000000000000000  -1.000000000000000   0.000000000000000 
  0.000000000000000   0.000000000000000   0.000000000000000 
# Symm. op. 13
  0.000000000000000   0.000000000000000  -1.000000000000000 
  0.000000000000000  -1.000000000000000   0.000000000000000 
  1.000000000000000   0.000000000000000   0.000000000000000 
  0.000000000000000   0.000000000000000   0.000000000000000 
# Symm. op. 14
  0.000000000000000  -1.000000000000000   0.000000000000000 
  0.000000000000000   0.000000000000000  -1.000000000000000 
  1.000000000000000   0.000000000000000   0.000000000000000 
  0.000000000000000   0.000000000000000   0.000000000000000 
# Symm. op. 15
  0.000000000000000   1.000000000000000   0.000000000000000 
 -1.000000000000000   0.000000000000000   0.000000000000000 
  0.000000000000000   0.000000000000000  -1.000000000000000 
  0.000000000000000   0.000000000000000   0.000000000000000 
# Symm. op. 16
  0.000000000000000   0.000000000000000   1.000000000000000 
  0.000000000000000  -1.000000000000000   0.000000000000000 
 -1.000000000000000   0.000000000000000   0.000000000000000 
  0.000000000000000   0.000000000000000   0.000000000000000 
# Symm. op. 17
  0.000000000000000   1.000000000000000   0.000000000000000 
  0.000000000000000   0.000000000000000   1.000000000000000 
  1.000000000000000   0.000000000000000   0.000000000000000 
  0.000000000000000   0.000000000000000   0.000000000000000 
# Symm. op. 18
  0.000000000000000   0.000000000000000   1.000000000000000 
  1.000000000000000   0.000000000000000   0.000000000000000 
  0.000000000000000   1.000000000000000   0.000000000000000 
  0.000000000000000   0.000000000000000   0.000000000000000 
# Symm. op. 19
  0.000000000000000   0.000000000000000   1.000000000000000 
 -1.000000000000000   0.000000000000000   0.000000000000000 
  0.000000000000000  -1.000000000000000   0.000000000000000 
  0.000000000000000   0.000000000000000   0.000000000000000 
# Symm. op. 20
  0.000000000000000   1.000000000000000   0.000000000000000 
  0.000000000000000   0.000000000000000  -1.000000000000000 
 -1.000000000000000   0.000000000000000   0.000000000000000 
  0.000000000000000   0.000000000000000   0.000000000000000 
# Symm. op. 21
  0.000000000000000   1.000000000000000   0.000000000000000 
  1.000000000000000   0.000000000000000   0.000000000000000 
  0.000000000000000   0.000000000000000   1.000000000000000 
  0.000000000000000   0.000000000000000   0.000000000000000 
# Symm. op. 22
  1.000000000000000   0.000000000000000   0.000000000000000 
  0.000000000000000   0.000000000000000  -1.000000000000000 
  0.000000000000000  -1.000000000000000   0.000000000000000 
  0.000000000000000   0.000000000000000   0.000000000000000 
# Symm. op. 23
  1.000000000000000   0.000000000000000   0.000000000000000 
  0.000000000000000   0.000000000000000   1.000000000000000 
  0.000000000000000   1.000000000000000   0.000000000000000 
  0.000000000000000   0.000000000000000   0.000000000000000 
# Symm. op. 24
  0.000000000000000   0.000000000000000   1.000000000000000 
  0.000000000000000   1.000000000000000   0.000000000000000 
  1.000000000000000   0.000000000000000   0.000000000000000 
  0.000000000000000   0.000000000000000   0.000000000000000 
# Symm. op. 25
 -1.000000000000000   0.000000000000000   0.000000000000000 
  0.000000000000000   1.000000000000000   0.000000000000000 
  0.000000000000000   0.000000000000000   1.000000000000000 
  0.250000000000000   0.250000000000000   0.250000000000000 
# Symm. op. 26
 -1.000000000000000   0.000000000000000   0.000000000000000 
  0.000000000000000  -1.000000000000000   0.000000000000000 
  0.000000000000000   0.000000000000000  -1.000000000000000 
  0.250000000000000   0.250000000000000   0.250000000000000 
# Symm. op. 27
  1.000000000000000   0.000000000000000   0.000000000000000 
  0.000000000000000   1.000000000000000   0.000000000000000 
  0.000000000000000   0.000000000000000  -1.000000000000000 
  0.250000000000000   0.250000000000000   0.250000000000000 
# Symm. op. 28
  1.000000000000000   0.000000000000000   0.000000000000000 
  0.000000000000000  -1.000000000000000   0.000000000000000 
  0.000000000000000   0.000000000000000   1.000000000000000 
  0.250000000000000   0.250000000000000   0.250000000000000 
# Symm. op. 29
 -1.000000000000000   0.000000000000000   0.000000000000000 
  0.000000000000000   0.000000000000000   1.000000000000000 
  0.000000000000000   1.000000000000000   0.000000000000000 
  0.250000000000000   0.250000000000000   0.250000000000000 
# Symm. op. 30
 -1.000000000000000   0.000000000000000   0.000000000000000 
  0.000000000000000   0.000000000000000  -1.000000000000000 
  0.000000000000000  -1.000000000000000   0.000000000000000 
  0.250000000000000   0.250000000000000   0.250000000000000 
# Symm. op. 31
  0.000000000000000   0.000000000000000  -1.000000000000000 
  0.000000000000000  -1.000000000000000   0.000000000000000 
 -1.000000000000000   0.000000000000000   0.000000000000000 
  0.250000000000000   0.250000000000000   0.250000000000000 
# Symm. op. 32
  0.000000000000000  -1.000000000000000   0.000000000000000 
  1.000000000000000   0.000000000000000   0.000000000000000 
  0.000000000000000   0.000000000000000   1.000000000000000 
  0.250000000000000   0.250000000000000   0.250000000000000 
# Symm. op. 33
  0.000000000000000   0.000000000000000  -1.000000000000000 
  0.000000000000000   1.000000000000000   0.000000000000000 
  1.000000000000000   0.000000000000000   0.000000000000000 
  0.250000000000000   0.250000000000000   0.250000000000000 
# Symm. op. 34
  0.000000000000000  -1.000000000000000   0.000000000000000 
  0.000000000000000   0.000000000000000  -1.000000000000000 
 -1.000000000000000   0.000000000000000   0.000000000000000 
  0.250000000000000   0.250000000000000   0.250000000000000 
# Symm. op. 35
  0.000000000000000   0.000000000000000  -1.000000000000000 
 -1.000000000000000   0.000000000000000   0.000000000000000 
  0.000000000000000  -1.000000000000000   0.000000000000000 
  0.250000000000000   0.250000000000000   0.250000000000000 
# Symm. op. 36
  0.000000000000000   0.000000000000000  -1.000000000000000 
  1.000000000000000   0.000000000000000   0.000000000000000 
  0.000000000000000   1.000000000000000   0.000000000000000 
  0.250000000000000   0.250000000000000   0.250000000000000 
# Symm. op. 37
  0.000000000000000  -1.000000000000000   0.000000000000000 
  0.000000000000000   0.000000000000000   1.000000000000000 
  1.000000000000000   0.000000000000000   0.000000000000000 
  0.250000000000000   0.250000000000000   0.250000000000000 
# Symm. op. 38
  0.000000000000000  -1.000000000000000   0.000000000000000 
 -1.000000000000000   0.000000000000000   0.000000000000000 
  0.000000000000000   0.000000000000000  -1.000000000000000 
  0.250000000000000   0.250000000000000   0.250000000000000 
# Symm. op. 39
  0.000000000000000   1.000000000000000   0.000000000000000 
 -1.000000000000000   0.000000000000000   0.000000000000000 
  0.000000000000000   0.000000000000000   1.000000000000000 
  0.250000000000000   0.250000000000000   0.250000000000000 
# Symm. op. 40
  1.000000000000000   0.000000000000000   0.000000000000000 
  0.000000000000000   0.000000000000000   1.000000000000000 
  0.000000000000000  -1.000000000000000   0.000000000000000 
  0.250000000000000   0.250000000000000   0.250000000000000 
# Symm. op. 41
  1.000000000000000   0.000000000000000   0.000000000000000 
  0.000000000000000   0.000000000000000  -1.000000000000000 
  0.000000000000000   1.000000000000000   0.000000000000000 
  0.250000000000000   0.250000000000000   0.250000000000000 
# Symm. op. 42
  0.000000000000000   0.000000000000000   1.000000000000000 
  0.000000000000000   1.000000000000000   0.000000000000000 
 -1.000000000000000   0.000000000000000   0.000000000000000 
  0.250000000000000   0.250000000000000   0.250000000000000 
# Symm. op. 43
  0.000000000000000   1.000000000000000   0.000000000000000 
  0.000000000000000   0.000000000000000   1.000000000000000 
 -1.000000000000000   0.000000000000000   0.000000000000000 
  0.250000000000000   0.250000000000000   0.250000000000000 
# Symm. op. 44
  0.000000000000000   0.000000000000000   1.000000000000000 
  1.000000000000000   0.000000000000000   0.000000000000000 
  0.000000000000000  -1.000000000000000   0.000000000000000 
  0.250000000000000   0.250000000000000   0.250000000000000 
# Symm. op. 45
  0.000000000000000   1.000000000000000   0.000000000000000 
  0.000000000000000   0.000000000000000  -1.000000000000000 
  1.000000000000000   0.000000000000000   0.000000000000000 
  0.250000000000000   0.250000000000000   0.250000000000000 
# Symm. op. 46
  0.000000000000000   0.000000000000000   1.000000000000000 
 -1.000000000000000   0.000000000000000   0.000000000000000 
  0.000000000000000   1.000000000000000   0.000000000000000 
  0.250000000000000   0.250000000000000   0.250000000000000 
# Symm. op. 47
  0.000000000000000   1.000000000000000   0.000000000000000 
  1.000000000000000   0.000000000000000   0.000000000000000 
  0.000000000000000   0.000000000000000  -1.000000000000000 
  0.250000000000000   0.250000000000000   0.250000000000000 
# Symm. op. 48
  0.000000000000000   0.000000000000000   1.000000000000000 
  0.000000000000000  -1.000000000000000   0.000000000000000 
  1.000000000000000   0.000000000000000   0.000000000000000 
  0.250000000000000   0.250000000000000   0.250000000000000 
%ENDBLOCK SYMMETRY_OPS