Mercurial > repos > muon-spectroscopy-computational-project > pm_symmetry
view test-data/Si.cell @ 1:d8146a73b011 draft
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_symmetry commit 6a07c4caed5ef35f35198d54ebafd7d1d6d60edb
| author | muon-spectroscopy-computational-project |
|---|---|
| date | Thu, 15 Sep 2022 10:25:23 +0000 |
| parents | 39d7644724dc |
| children |
line wrap: on
line source
# 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