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

diff test-data/Si.cell @ 0:39d7644724dc draft

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planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_symmetry commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
author muon-spectroscopy-computational-project
date Thu, 25 Aug 2022 16:19:38 +0000
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--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/Si.cell	Thu Aug 25 16:19:38 2022 +0000
@@ -0,0 +1,43 @@
+# 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
+