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planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_muairss_write commit 4f06b404d8b7fb83995f3052faa7e2ec7811f507
author muon-spectroscopy-computational-project
date Fri, 03 Feb 2023 15:39:39 +0000
parents 0679aeb7cefc
children
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# CELL file written 11:14:42 (GMT-0.0) 17th February 2021 from run Si

%BLOCK lattice_cart
   ANG
       5.47538171155659       0.530767321973160E-35  -0.131324260787022E-34
      0.530767321973160E-35    5.47538171155659       0.313104997179767E-35
     -0.131324260787022E-34   0.313104997179767E-35    5.47538171155659    
%ENDBLOCK lattice_cart

%BLOCK cell_constraints
      1   1   1
      0   0   0
%ENDBLOCK cell_constraints

%BLOCK positions_frac
   Si             0.000000000000000       0.000000000000000       0.000000000000000
   Si             0.000000000000000       0.500000000000000       0.500000000000000
   Si             0.250000000000000       0.250000000000000       0.250000000000000
   Si             0.500000000000000       0.000000000000000       0.500000000000000
   Si             0.250000000000000       0.750000000000000       0.750000000000000
   Si             0.750000000000000       0.250000000000000       0.750000000000000
   Si             0.750000000000000       0.750000000000000       0.250000000000000
   Si             0.500000000000000       0.500000000000000       0.000000000000000
%ENDBLOCK positions_frac

FIX_COM : true

%BLOCK species_pot
   Si      3|1.8|5|6|7|30:31:32
%ENDBLOCK species_pot

SYMMETRY_TOL :     0.001000

%BLOCK symmetry_ops
# Symm. op. 1       E
          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

kpoint_mp_grid :    2   2   2