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view test-data/diamond_out.cell @ 3:e5f1ac42b063 draft

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planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/cif2cell commit 70a4d37ecdf5d586703cfc509922311e95d3205c
author muon-spectroscopy-computational-project
date Tue, 18 Jul 2023 13:25:43 +0000
parents 53df1118d404
children
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#************************************************************************************
#*                   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 COD                              *
#*                                    None   ()                                     *
#*             Failed to get author information, No journal information             *
#************************************************************************************

%BLOCK LATTICE_CART
ang    # angstrom units
   2.524370000000000   0.000000000000000   0.000000000000000
   1.262185000000000   2.186168548551323   0.000000000000000
   1.262185000000000   0.728722849517108   2.061139473996524
%ENDBLOCK LATTICE_CART

%BLOCK POSITIONS_FRAC
C    0.000000000000000   0.000000000000000   0.000000000000000 
C    0.250000000000000   0.250000000000000   0.250000000000000 
%ENDBLOCK POSITIONS_FRAC

# Commented out pseudopotential block for easy editing
#%BLOCK SPECIES_POT
# C   C_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 
%ENDBLOCK SYMMETRY_OPS