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view test-data/Si.cell @ 6:da177c1ec3b4 draft default tip

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planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit 389608650050596b28bc0c055de9f98c513a6f65
author muon-spectroscopy-computational-project
date Fri, 26 Jul 2024 12:58:04 +0000
parents ec5f6b22417c
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