diff test-data/Si.cell @ 0:16ef6bc73b17 draft

planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_nq commit 4f06b404d8b7fb83995f3052faa7e2ec7811f507
author muon-spectroscopy-computational-project
date Fri, 03 Feb 2023 15:39:49 +0000
parents
children
line wrap: on
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--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/Si.cell	Fri Feb 03 15:39:49 2023 +0000
@@ -0,0 +1,1001 @@
+# CELL file written 11:25:56 (GMT+1.0) 6th September 2021 from run Si
+
+%BLOCK lattice_cart
+   ANG
+       5.47545112629462       0.496819156878786E-35   0.110608096941637E-35
+      0.496819156878786E-35    5.47545112629462      -0.312695835139248E-35
+      0.110608096941637E-35  -0.312695835139248E-35    5.47545112629462    
+%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             0.750000000000000       0.750000000000000       0.250000000000000
+   Si             0.500000000000000       0.000000000000000       0.500000000000000
+   Si             0.750000000000000       0.250000000000000       0.750000000000000
+   Si             0.000000000000000       0.500000000000000       0.500000000000000
+   Si             0.250000000000000       0.250000000000000       0.250000000000000
+   Si             0.250000000000000       0.750000000000000       0.750000000000000
+   Si             0.500000000000000       0.500000000000000       0.000000000000000
+%ENDBLOCK positions_frac
+
+FIX_ALL_IONS : 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
+# Symm. op. 2       2
+          1.000000000000000       0.000000000000000       0.000000000000000
+          0.000000000000000      -1.000000000000000       0.000000000000000
+          0.000000000000000       0.000000000000000      -1.000000000000000
+          0.000000000000000       0.000000000000000       0.000000000000000
+# Symm. op. 3       2
+         -1.000000000000000       0.000000000000000       0.000000000000000
+          0.000000000000000      -1.000000000000000       0.000000000000000
+          0.000000000000000       0.000000000000000       1.000000000000000
+          0.000000000000000       0.000000000000000       0.000000000000000
+# Symm. op. 4       2
+         -1.000000000000000       0.000000000000000       0.000000000000000
+          0.000000000000000       1.000000000000000       0.000000000000000
+          0.000000000000000       0.000000000000000      -1.000000000000000
+          0.000000000000000       0.000000000000000       0.000000000000000
+# Symm. op. 5      -4
+          0.000000000000000       1.000000000000000       0.000000000000000
+         -1.000000000000000       0.000000000000000       0.000000000000000
+          0.000000000000000       0.000000000000000      -1.000000000000000
+          0.000000000000000       0.000000000000000       0.000000000000000
+# Symm. op. 6      -4
+          0.000000000000000       0.000000000000000       1.000000000000000
+          0.000000000000000      -1.000000000000000       0.000000000000000
+         -1.000000000000000       0.000000000000000       0.000000000000000
+          0.000000000000000       0.000000000000000       0.000000000000000
+# Symm. op. 7       3
+          0.000000000000000       1.000000000000000       0.000000000000000
+          0.000000000000000       0.000000000000000       1.000000000000000
+          1.000000000000000       0.000000000000000       0.000000000000000
+          0.000000000000000       0.000000000000000       0.000000000000000
+# Symm. op. 8       3
+          0.000000000000000       0.000000000000000       1.000000000000000
+          1.000000000000000       0.000000000000000       0.000000000000000
+          0.000000000000000       1.000000000000000       0.000000000000000
+          0.000000000000000       0.000000000000000       0.000000000000000
+# Symm. op. 9       3
+          0.000000000000000       0.000000000000000       1.000000000000000
+         -1.000000000000000       0.000000000000000       0.000000000000000
+          0.000000000000000      -1.000000000000000       0.000000000000000
+          0.000000000000000       0.000000000000000       0.000000000000000
+# Symm. op. 10      3
+          0.000000000000000       1.000000000000000       0.000000000000000
+          0.000000000000000       0.000000000000000      -1.000000000000000
+         -1.000000000000000       0.000000000000000       0.000000000000000
+          0.000000000000000       0.000000000000000       0.000000000000000
+# Symm. op. 11      m
+          0.000000000000000       1.000000000000000       0.000000000000000
+          1.000000000000000       0.000000000000000       0.000000000000000
+          0.000000000000000       0.000000000000000       1.000000000000000
+          0.000000000000000       0.000000000000000       0.000000000000000
+# Symm. op. 12      m
+          1.000000000000000       0.000000000000000       0.000000000000000
+          0.000000000000000       0.000000000000000      -1.000000000000000
+          0.000000000000000      -1.000000000000000       0.000000000000000
+          0.000000000000000       0.000000000000000       0.000000000000000
+# Symm. op. 13      m
+          1.000000000000000       0.000000000000000       0.000000000000000
+          0.000000000000000       0.000000000000000       1.000000000000000
+          0.000000000000000       1.000000000000000       0.000000000000000
+          0.000000000000000       0.000000000000000       0.000000000000000
+# Symm. op. 14      m
+          0.000000000000000       0.000000000000000       1.000000000000000
+          0.000000000000000       1.000000000000000       0.000000000000000
+          1.000000000000000       0.000000000000000       0.000000000000000
+          0.000000000000000       0.000000000000000       0.000000000000000
+# Symm. op. 15      3
+          0.000000000000000       0.000000000000000      -1.000000000000000
+          1.000000000000000       0.000000000000000       0.000000000000000
+          0.000000000000000      -1.000000000000000       0.000000000000000
+          0.000000000000000       0.000000000000000       0.000000000000000
+# Symm. op. 16      m
+          0.000000000000000       0.000000000000000      -1.000000000000000
+          0.000000000000000       1.000000000000000       0.000000000000000
+         -1.000000000000000       0.000000000000000       0.000000000000000
+          0.000000000000000       0.000000000000000       0.000000000000000
+# Symm. op. 17      m
+          0.000000000000000      -1.000000000000000       0.000000000000000
+         -1.000000000000000       0.000000000000000       0.000000000000000
+          0.000000000000000       0.000000000000000       1.000000000000000
+          0.000000000000000       0.000000000000000       0.000000000000000
+# Symm. op. 18     -4
+          0.000000000000000      -1.000000000000000       0.000000000000000
+          1.000000000000000       0.000000000000000       0.000000000000000
+          0.000000000000000       0.000000000000000      -1.000000000000000
+          0.000000000000000       0.000000000000000       0.000000000000000
+# Symm. op. 19     -4
+         -1.000000000000000       0.000000000000000       0.000000000000000
+          0.000000000000000       0.000000000000000      -1.000000000000000
+          0.000000000000000       1.000000000000000       0.000000000000000
+          0.000000000000000       0.000000000000000       0.000000000000000
+# Symm. op. 20     -4
+         -1.000000000000000       0.000000000000000       0.000000000000000
+          0.000000000000000       0.000000000000000       1.000000000000000
+          0.000000000000000      -1.000000000000000       0.000000000000000
+          0.000000000000000       0.000000000000000       0.000000000000000
+# Symm. op. 21     -4
+          0.000000000000000       0.000000000000000      -1.000000000000000
+          0.000000000000000      -1.000000000000000       0.000000000000000
+          1.000000000000000       0.000000000000000       0.000000000000000
+          0.000000000000000       0.000000000000000       0.000000000000000
+# Symm. op. 22      3
+          0.000000000000000      -1.000000000000000       0.000000000000000
+          0.000000000000000       0.000000000000000      -1.000000000000000
+          1.000000000000000       0.000000000000000       0.000000000000000
+          0.000000000000000       0.000000000000000       0.000000000000000
+# Symm. op. 23      3
+          0.000000000000000       0.000000000000000      -1.000000000000000
+         -1.000000000000000       0.000000000000000       0.000000000000000
+          0.000000000000000       1.000000000000000       0.000000000000000
+          0.000000000000000       0.000000000000000       0.000000000000000
+# Symm. op. 24      3
+          0.000000000000000      -1.000000000000000       0.000000000000000
+          0.000000000000000       0.000000000000000       1.000000000000000
+         -1.000000000000000       0.000000000000000       0.000000000000000
+          0.000000000000000       0.000000000000000       0.000000000000000
+# Symm. op. 25      d
+         -1.000000000000000       0.000000000000000       0.000000000000000
+          0.000000000000000       1.000000000000000       0.000000000000000
+          0.000000000000000       0.000000000000000       1.000000000000000
+          0.250000000000000       0.250000000000000       0.250000000000000
+# Symm. op. 26      I
+         -1.000000000000000       0.000000000000000       0.000000000000000
+          0.000000000000000      -1.000000000000000       0.000000000000000
+          0.000000000000000       0.000000000000000      -1.000000000000000
+          0.250000000000000       0.250000000000000       0.250000000000000
+# Symm. op. 27      d
+          1.000000000000000       0.000000000000000       0.000000000000000
+          0.000000000000000       1.000000000000000       0.000000000000000
+          0.000000000000000       0.000000000000000      -1.000000000000000
+          0.250000000000000       0.250000000000000       0.250000000000000
+# Symm. op. 28      d
+          1.000000000000000       0.000000000000000       0.000000000000000
+          0.000000000000000      -1.000000000000000       0.000000000000000
+          0.000000000000000       0.000000000000000       1.000000000000000
+          0.250000000000000       0.250000000000000       0.250000000000000
+# Symm. op. 29      2
+          0.000000000000000       0.000000000000000      -1.000000000000000
+          0.000000000000000      -1.000000000000000       0.000000000000000
+         -1.000000000000000       0.000000000000000       0.000000000000000
+          0.250000000000000       0.250000000000000       0.250000000000000
+# Symm. op. 30    4_1
+          0.000000000000000       1.000000000000000       0.000000000000000
+         -1.000000000000000       0.000000000000000       0.000000000000000
+          0.000000000000000       0.000000000000000       1.000000000000000
+          0.250000000000000       0.250000000000000       0.250000000000000
+# Symm. op. 31    4_1
+          1.000000000000000       0.000000000000000       0.000000000000000
+          0.000000000000000       0.000000000000000       1.000000000000000
+          0.000000000000000      -1.000000000000000       0.000000000000000
+          0.250000000000000       0.250000000000000       0.250000000000000
+# Symm. op. 32    4_1
+          1.000000000000000       0.000000000000000       0.000000000000000
+          0.000000000000000       0.000000000000000      -1.000000000000000
+          0.000000000000000       1.000000000000000       0.000000000000000
+          0.250000000000000       0.250000000000000       0.250000000000000
+# Symm. op. 33    4_1
+          0.000000000000000       0.000000000000000       1.000000000000000
+          0.000000000000000       1.000000000000000       0.000000000000000
+         -1.000000000000000       0.000000000000000       0.000000000000000
+          0.250000000000000       0.250000000000000       0.250000000000000
+# Symm. op. 34     -3
+          0.000000000000000       1.000000000000000       0.000000000000000
+          0.000000000000000       0.000000000000000       1.000000000000000
+         -1.000000000000000       0.000000000000000       0.000000000000000
+          0.250000000000000       0.250000000000000       0.250000000000000
+# Symm. op. 35     -3
+          0.000000000000000       0.000000000000000       1.000000000000000
+          1.000000000000000       0.000000000000000       0.000000000000000
+          0.000000000000000      -1.000000000000000       0.000000000000000
+          0.250000000000000       0.250000000000000       0.250000000000000
+# Symm. op. 36     -3
+          0.000000000000000       1.000000000000000       0.000000000000000
+          0.000000000000000       0.000000000000000      -1.000000000000000
+          1.000000000000000       0.000000000000000       0.000000000000000
+          0.250000000000000       0.250000000000000       0.250000000000000
+# Symm. op. 37     -3
+          0.000000000000000       0.000000000000000       1.000000000000000
+         -1.000000000000000       0.000000000000000       0.000000000000000
+          0.000000000000000       1.000000000000000       0.000000000000000
+          0.250000000000000       0.250000000000000       0.250000000000000
+# Symm. op. 38    2_1
+          0.000000000000000       1.000000000000000       0.000000000000000
+          1.000000000000000       0.000000000000000       0.000000000000000
+          0.000000000000000       0.000000000000000      -1.000000000000000
+          0.250000000000000       0.250000000000000       0.250000000000000
+# Symm. op. 39    2_1
+          0.000000000000000       0.000000000000000       1.000000000000000
+          0.000000000000000      -1.000000000000000       0.000000000000000
+          1.000000000000000       0.000000000000000       0.000000000000000
+          0.250000000000000       0.250000000000000       0.250000000000000
+# Symm. op. 40    4_1
+          0.000000000000000      -1.000000000000000       0.000000000000000
+          1.000000000000000       0.000000000000000       0.000000000000000
+          0.000000000000000       0.000000000000000       1.000000000000000
+          0.250000000000000       0.250000000000000       0.250000000000000
+# Symm. op. 41    4_1
+          0.000000000000000       0.000000000000000      -1.000000000000000
+          0.000000000000000       1.000000000000000       0.000000000000000
+          1.000000000000000       0.000000000000000       0.000000000000000
+          0.250000000000000       0.250000000000000       0.250000000000000
+# Symm. op. 42     -3
+          0.000000000000000      -1.000000000000000       0.000000000000000
+          0.000000000000000       0.000000000000000      -1.000000000000000
+         -1.000000000000000       0.000000000000000       0.000000000000000
+          0.250000000000000       0.250000000000000       0.250000000000000
+# Symm. op. 43     -3
+          0.000000000000000       0.000000000000000      -1.000000000000000
+         -1.000000000000000       0.000000000000000       0.000000000000000
+          0.000000000000000      -1.000000000000000       0.000000000000000
+          0.250000000000000       0.250000000000000       0.250000000000000
+# Symm. op. 44     -3
+          0.000000000000000       0.000000000000000      -1.000000000000000
+          1.000000000000000       0.000000000000000       0.000000000000000
+          0.000000000000000       1.000000000000000       0.000000000000000
+          0.250000000000000       0.250000000000000       0.250000000000000
+# Symm. op. 45     -3
+          0.000000000000000      -1.000000000000000       0.000000000000000
+          0.000000000000000       0.000000000000000       1.000000000000000
+          1.000000000000000       0.000000000000000       0.000000000000000
+          0.250000000000000       0.250000000000000       0.250000000000000
+# Symm. op. 46      2
+          0.000000000000000      -1.000000000000000       0.000000000000000
+         -1.000000000000000       0.000000000000000       0.000000000000000
+          0.000000000000000       0.000000000000000      -1.000000000000000
+          0.250000000000000       0.250000000000000       0.250000000000000
+# Symm. op. 47    2_1
+         -1.000000000000000       0.000000000000000       0.000000000000000
+          0.000000000000000       0.000000000000000       1.000000000000000
+          0.000000000000000       1.000000000000000       0.000000000000000
+          0.250000000000000       0.250000000000000       0.250000000000000
+# Symm. op. 48      2
+         -1.000000000000000       0.000000000000000       0.000000000000000
+          0.000000000000000       0.000000000000000      -1.000000000000000
+          0.000000000000000      -1.000000000000000       0.000000000000000
+          0.250000000000000       0.250000000000000       0.250000000000000
+# Symm. op. 49      E
+          1.000000000000000       0.000000000000000       0.000000000000000
+          0.000000000000000       1.000000000000000       0.000000000000000
+          0.000000000000000       0.000000000000000       1.000000000000000
+          0.500000000000000       0.500000000000000       0.000000000000000
+# Symm. op. 50      E
+          1.000000000000000       0.000000000000000       0.000000000000000
+          0.000000000000000       1.000000000000000       0.000000000000000
+          0.000000000000000       0.000000000000000       1.000000000000000
+          0.000000000000000       0.500000000000000       0.500000000000000
+# Symm. op. 51      E
+          1.000000000000000       0.000000000000000       0.000000000000000
+          0.000000000000000       1.000000000000000       0.000000000000000
+          0.000000000000000       0.000000000000000       1.000000000000000
+          0.500000000000000       0.000000000000000       0.500000000000000
+# Symm. op. 52    2_1
+          1.000000000000000       0.000000000000000       0.000000000000000
+          0.000000000000000      -1.000000000000000       0.000000000000000
+          0.000000000000000       0.000000000000000      -1.000000000000000
+          0.500000000000000       0.000000000000000       0.500000000000000
+# Symm. op. 53    2_1
+         -1.000000000000000       0.000000000000000       0.000000000000000
+          0.000000000000000      -1.000000000000000       0.000000000000000
+          0.000000000000000       0.000000000000000       1.000000000000000
+          0.500000000000000       0.000000000000000       0.500000000000000
+# Symm. op. 54      2
+         -1.000000000000000       0.000000000000000       0.000000000000000
+          0.000000000000000       1.000000000000000       0.000000000000000
+          0.000000000000000       0.000000000000000      -1.000000000000000
+          0.500000000000000       0.000000000000000       0.500000000000000
+# Symm. op. 55      2
+          1.000000000000000       0.000000000000000       0.000000000000000
+          0.000000000000000      -1.000000000000000       0.000000000000000
+          0.000000000000000       0.000000000000000      -1.000000000000000
+          0.000000000000000       0.500000000000000       0.500000000000000
+# Symm. op. 56    2_1
+          1.000000000000000       0.000000000000000       0.000000000000000
+          0.000000000000000      -1.000000000000000       0.000000000000000
+          0.000000000000000       0.000000000000000      -1.000000000000000
+          0.500000000000000       0.500000000000000       0.000000000000000
+# Symm. op. 57    2_1
+         -1.000000000000000       0.000000000000000       0.000000000000000
+          0.000000000000000      -1.000000000000000       0.000000000000000
+          0.000000000000000       0.000000000000000       1.000000000000000
+          0.000000000000000       0.500000000000000       0.500000000000000
+# Symm. op. 58    2_1
+         -1.000000000000000       0.000000000000000       0.000000000000000
+          0.000000000000000       1.000000000000000       0.000000000000000
+          0.000000000000000       0.000000000000000      -1.000000000000000
+          0.000000000000000       0.500000000000000       0.500000000000000
+# Symm. op. 59      2
+         -1.000000000000000       0.000000000000000       0.000000000000000
+          0.000000000000000      -1.000000000000000       0.000000000000000
+          0.000000000000000       0.000000000000000       1.000000000000000
+          0.500000000000000       0.500000000000000       0.000000000000000
+# Symm. op. 60    2_1
+         -1.000000000000000       0.000000000000000       0.000000000000000
+          0.000000000000000       1.000000000000000       0.000000000000000
+          0.000000000000000       0.000000000000000      -1.000000000000000
+          0.500000000000000       0.500000000000000       0.000000000000000
+# Symm. op. 61     -4
+          0.000000000000000       1.000000000000000       0.000000000000000
+         -1.000000000000000       0.000000000000000       0.000000000000000
+          0.000000000000000       0.000000000000000      -1.000000000000000
+          0.500000000000000       0.000000000000000       0.500000000000000
+# Symm. op. 62     -4
+          0.000000000000000       0.000000000000000       1.000000000000000
+          0.000000000000000      -1.000000000000000       0.000000000000000
+         -1.000000000000000       0.000000000000000       0.000000000000000
+          0.500000000000000       0.000000000000000       0.500000000000000
+# Symm. op. 63    3_1
+          0.000000000000000       1.000000000000000       0.000000000000000
+          0.000000000000000       0.000000000000000       1.000000000000000
+          1.000000000000000       0.000000000000000       0.000000000000000
+          0.500000000000000       0.000000000000000       0.500000000000000
+# Symm. op. 64    3_1
+          0.000000000000000       0.000000000000000       1.000000000000000
+          1.000000000000000       0.000000000000000       0.000000000000000
+          0.000000000000000       1.000000000000000       0.000000000000000
+          0.500000000000000       0.000000000000000       0.500000000000000
+# Symm. op. 65    3_1
+          0.000000000000000       0.000000000000000       1.000000000000000
+         -1.000000000000000       0.000000000000000       0.000000000000000
+          0.000000000000000      -1.000000000000000       0.000000000000000
+          0.500000000000000       0.000000000000000       0.500000000000000
+# Symm. op. 66      3
+          0.000000000000000       1.000000000000000       0.000000000000000
+          0.000000000000000       0.000000000000000      -1.000000000000000
+         -1.000000000000000       0.000000000000000       0.000000000000000
+          0.500000000000000       0.000000000000000       0.500000000000000
+# Symm. op. 67      m
+          0.000000000000000       1.000000000000000       0.000000000000000
+          1.000000000000000       0.000000000000000       0.000000000000000
+          0.000000000000000       0.000000000000000       1.000000000000000
+          0.500000000000000       0.000000000000000       0.500000000000000
+# Symm. op. 68      m
+          1.000000000000000       0.000000000000000       0.000000000000000
+          0.000000000000000       0.000000000000000      -1.000000000000000
+          0.000000000000000      -1.000000000000000       0.000000000000000
+          0.500000000000000       0.000000000000000       0.500000000000000
+# Symm. op. 69      3
+          0.000000000000000      -1.000000000000000       0.000000000000000
+          0.000000000000000       0.000000000000000      -1.000000000000000
+          1.000000000000000       0.000000000000000       0.000000000000000
+          0.000000000000000       0.500000000000000       0.500000000000000
+# Symm. op. 70    3_1
+          0.000000000000000       0.000000000000000      -1.000000000000000
+         -1.000000000000000       0.000000000000000       0.000000000000000
+          0.000000000000000       1.000000000000000       0.000000000000000
+          0.000000000000000       0.500000000000000       0.500000000000000
+# Symm. op. 71      m
+          0.000000000000000      -1.000000000000000       0.000000000000000
+         -1.000000000000000       0.000000000000000       0.000000000000000
+          0.000000000000000       0.000000000000000       1.000000000000000
+          0.000000000000000       0.500000000000000       0.500000000000000
+# Symm. op. 72      m
+          0.000000000000000       0.000000000000000      -1.000000000000000
+          0.000000000000000       1.000000000000000       0.000000000000000
+         -1.000000000000000       0.000000000000000       0.000000000000000
+          0.000000000000000       0.500000000000000       0.500000000000000
+# Symm. op. 73     -4
+          0.000000000000000       0.000000000000000      -1.000000000000000
+          0.000000000000000      -1.000000000000000       0.000000000000000
+          1.000000000000000       0.000000000000000       0.000000000000000
+          0.500000000000000       0.500000000000000       0.000000000000000
+# Symm. op. 74      3
+          0.000000000000000      -1.000000000000000       0.000000000000000
+          0.000000000000000       0.000000000000000      -1.000000000000000
+          1.000000000000000       0.000000000000000       0.000000000000000
+          0.500000000000000       0.500000000000000       0.000000000000000
+# Symm. op. 75      3
+          0.000000000000000       0.000000000000000      -1.000000000000000
+         -1.000000000000000       0.000000000000000       0.000000000000000
+          0.000000000000000       1.000000000000000       0.000000000000000
+          0.500000000000000       0.500000000000000       0.000000000000000
+# Symm. op. 76      3
+          0.000000000000000      -1.000000000000000       0.000000000000000
+          0.000000000000000       0.000000000000000       1.000000000000000
+         -1.000000000000000       0.000000000000000       0.000000000000000
+          0.500000000000000       0.500000000000000       0.000000000000000
+# Symm. op. 77    3_1
+          0.000000000000000       0.000000000000000      -1.000000000000000
+          1.000000000000000       0.000000000000000       0.000000000000000
+          0.000000000000000      -1.000000000000000       0.000000000000000
+          0.500000000000000       0.500000000000000       0.000000000000000
+# Symm. op. 78      m
+          0.000000000000000      -1.000000000000000       0.000000000000000
+         -1.000000000000000       0.000000000000000       0.000000000000000
+          0.000000000000000       0.000000000000000       1.000000000000000
+          0.500000000000000       0.500000000000000       0.000000000000000
+# Symm. op. 79      m
+          0.000000000000000       0.000000000000000      -1.000000000000000
+          0.000000000000000       1.000000000000000       0.000000000000000
+         -1.000000000000000       0.000000000000000       0.000000000000000
+          0.500000000000000       0.500000000000000       0.000000000000000
+# Symm. op. 80      n
+          0.000000000000000       0.000000000000000       1.000000000000000
+          0.000000000000000       1.000000000000000       0.000000000000000
+          1.000000000000000       0.000000000000000       0.000000000000000
+          0.500000000000000       0.000000000000000       0.500000000000000
+# Symm. op. 81     -4
+          0.000000000000000      -1.000000000000000       0.000000000000000
+          1.000000000000000       0.000000000000000       0.000000000000000
+          0.000000000000000       0.000000000000000      -1.000000000000000
+          0.500000000000000       0.000000000000000       0.500000000000000
+# Symm. op. 82     -4
+         -1.000000000000000       0.000000000000000       0.000000000000000
+          0.000000000000000       0.000000000000000      -1.000000000000000
+          0.000000000000000       1.000000000000000       0.000000000000000
+          0.500000000000000       0.000000000000000       0.500000000000000
+# Symm. op. 83     -4
+         -1.000000000000000       0.000000000000000       0.000000000000000
+          0.000000000000000       0.000000000000000       1.000000000000000
+          0.000000000000000      -1.000000000000000       0.000000000000000
+          0.500000000000000       0.000000000000000       0.500000000000000
+# Symm. op. 84     -4
+          0.000000000000000       0.000000000000000      -1.000000000000000
+          0.000000000000000      -1.000000000000000       0.000000000000000
+          1.000000000000000       0.000000000000000       0.000000000000000
+          0.500000000000000       0.000000000000000       0.500000000000000
+# Symm. op. 85    3_1
+          0.000000000000000      -1.000000000000000       0.000000000000000
+          0.000000000000000       0.000000000000000      -1.000000000000000
+          1.000000000000000       0.000000000000000       0.000000000000000
+          0.500000000000000       0.000000000000000       0.500000000000000
+# Symm. op. 86      3
+          0.000000000000000       0.000000000000000      -1.000000000000000
+         -1.000000000000000       0.000000000000000       0.000000000000000
+          0.000000000000000       1.000000000000000       0.000000000000000
+          0.500000000000000       0.000000000000000       0.500000000000000
+# Symm. op. 87      3
+          0.000000000000000      -1.000000000000000       0.000000000000000
+          0.000000000000000       0.000000000000000       1.000000000000000
+         -1.000000000000000       0.000000000000000       0.000000000000000
+          0.500000000000000       0.000000000000000       0.500000000000000
+# Symm. op. 88      3
+          0.000000000000000       0.000000000000000      -1.000000000000000
+          1.000000000000000       0.000000000000000       0.000000000000000
+          0.000000000000000      -1.000000000000000       0.000000000000000
+          0.500000000000000       0.000000000000000       0.500000000000000
+# Symm. op. 89      m
+          1.000000000000000       0.000000000000000       0.000000000000000
+          0.000000000000000       0.000000000000000       1.000000000000000
+          0.000000000000000       1.000000000000000       0.000000000000000
+          0.500000000000000       0.000000000000000       0.500000000000000
+# Symm. op. 90     -4
+          0.000000000000000       1.000000000000000       0.000000000000000
+         -1.000000000000000       0.000000000000000       0.000000000000000
+          0.000000000000000       0.000000000000000      -1.000000000000000
+          0.000000000000000       0.500000000000000       0.500000000000000
+# Symm. op. 91     -4
+          0.000000000000000       0.000000000000000       1.000000000000000
+          0.000000000000000      -1.000000000000000       0.000000000000000
+         -1.000000000000000       0.000000000000000       0.000000000000000
+          0.000000000000000       0.500000000000000       0.500000000000000
+# Symm. op. 92    3_1
+          0.000000000000000       1.000000000000000       0.000000000000000
+          0.000000000000000       0.000000000000000       1.000000000000000
+          1.000000000000000       0.000000000000000       0.000000000000000
+          0.000000000000000       0.500000000000000       0.500000000000000
+# Symm. op. 93    3_1
+          0.000000000000000       0.000000000000000       1.000000000000000
+          1.000000000000000       0.000000000000000       0.000000000000000
+          0.000000000000000       1.000000000000000       0.000000000000000
+          0.000000000000000       0.500000000000000       0.500000000000000
+# Symm. op. 94      3
+          0.000000000000000       0.000000000000000       1.000000000000000
+         -1.000000000000000       0.000000000000000       0.000000000000000
+          0.000000000000000      -1.000000000000000       0.000000000000000
+          0.000000000000000       0.500000000000000       0.500000000000000
+# Symm. op. 95      3
+          0.000000000000000       1.000000000000000       0.000000000000000
+          0.000000000000000       0.000000000000000      -1.000000000000000
+         -1.000000000000000       0.000000000000000       0.000000000000000
+          0.000000000000000       0.500000000000000       0.500000000000000
+# Symm. op. 96      m
+          0.000000000000000       1.000000000000000       0.000000000000000
+          1.000000000000000       0.000000000000000       0.000000000000000
+          0.000000000000000       0.000000000000000       1.000000000000000
+          0.000000000000000       0.500000000000000       0.500000000000000
+# Symm. op. 97      m
+          1.000000000000000       0.000000000000000       0.000000000000000
+          0.000000000000000       0.000000000000000      -1.000000000000000
+          0.000000000000000      -1.000000000000000       0.000000000000000
+          0.000000000000000       0.500000000000000       0.500000000000000
+# Symm. op. 98     -4
+          0.000000000000000       1.000000000000000       0.000000000000000
+         -1.000000000000000       0.000000000000000       0.000000000000000
+          0.000000000000000       0.000000000000000      -1.000000000000000
+          0.500000000000000       0.500000000000000       0.000000000000000
+# Symm. op. 99     -4
+          0.000000000000000       0.000000000000000       1.000000000000000
+          0.000000000000000      -1.000000000000000       0.000000000000000
+         -1.000000000000000       0.000000000000000       0.000000000000000
+          0.500000000000000       0.500000000000000       0.000000000000000
+# Symm. op. 100   3_1
+          0.000000000000000       1.000000000000000       0.000000000000000
+          0.000000000000000       0.000000000000000       1.000000000000000
+          1.000000000000000       0.000000000000000       0.000000000000000
+          0.500000000000000       0.500000000000000       0.000000000000000
+# Symm. op. 101   3_1
+          0.000000000000000       0.000000000000000       1.000000000000000
+          1.000000000000000       0.000000000000000       0.000000000000000
+          0.000000000000000       1.000000000000000       0.000000000000000
+          0.500000000000000       0.500000000000000       0.000000000000000
+# Symm. op. 102     3
+          0.000000000000000       0.000000000000000       1.000000000000000
+         -1.000000000000000       0.000000000000000       0.000000000000000
+          0.000000000000000      -1.000000000000000       0.000000000000000
+          0.500000000000000       0.500000000000000       0.000000000000000
+# Symm. op. 103   3_1
+          0.000000000000000       1.000000000000000       0.000000000000000
+          0.000000000000000       0.000000000000000      -1.000000000000000
+         -1.000000000000000       0.000000000000000       0.000000000000000
+          0.500000000000000       0.500000000000000       0.000000000000000
+# Symm. op. 104     n
+          0.000000000000000       1.000000000000000       0.000000000000000
+          1.000000000000000       0.000000000000000       0.000000000000000
+          0.000000000000000       0.000000000000000       1.000000000000000
+          0.500000000000000       0.500000000000000       0.000000000000000
+# Symm. op. 105     m
+          1.000000000000000       0.000000000000000       0.000000000000000
+          0.000000000000000       0.000000000000000      -1.000000000000000
+          0.000000000000000      -1.000000000000000       0.000000000000000
+          0.500000000000000       0.500000000000000       0.000000000000000
+# Symm. op. 106     m
+          0.000000000000000      -1.000000000000000       0.000000000000000
+         -1.000000000000000       0.000000000000000       0.000000000000000
+          0.000000000000000       0.000000000000000       1.000000000000000
+          0.500000000000000       0.000000000000000       0.500000000000000
+# Symm. op. 107     m
+          0.000000000000000       0.000000000000000      -1.000000000000000
+          0.000000000000000       1.000000000000000       0.000000000000000
+         -1.000000000000000       0.000000000000000       0.000000000000000
+          0.500000000000000       0.000000000000000       0.500000000000000
+# Symm. op. 108     n
+          1.000000000000000       0.000000000000000       0.000000000000000
+          0.000000000000000       0.000000000000000       1.000000000000000
+          0.000000000000000       1.000000000000000       0.000000000000000
+          0.000000000000000       0.500000000000000       0.500000000000000
+# Symm. op. 109     m
+          0.000000000000000       0.000000000000000       1.000000000000000
+          0.000000000000000       1.000000000000000       0.000000000000000
+          1.000000000000000       0.000000000000000       0.000000000000000
+          0.000000000000000       0.500000000000000       0.500000000000000
+# Symm. op. 110   3_1
+          0.000000000000000      -1.000000000000000       0.000000000000000
+          0.000000000000000       0.000000000000000       1.000000000000000
+         -1.000000000000000       0.000000000000000       0.000000000000000
+          0.000000000000000       0.500000000000000       0.500000000000000
+# Symm. op. 111     3
+          0.000000000000000       0.000000000000000      -1.000000000000000
+          1.000000000000000       0.000000000000000       0.000000000000000
+          0.000000000000000      -1.000000000000000       0.000000000000000
+          0.000000000000000       0.500000000000000       0.500000000000000
+# Symm. op. 112    -4
+          0.000000000000000      -1.000000000000000       0.000000000000000
+          1.000000000000000       0.000000000000000       0.000000000000000
+          0.000000000000000       0.000000000000000      -1.000000000000000
+          0.000000000000000       0.500000000000000       0.500000000000000
+# Symm. op. 113    -4
+         -1.000000000000000       0.000000000000000       0.000000000000000
+          0.000000000000000       0.000000000000000      -1.000000000000000
+          0.000000000000000       1.000000000000000       0.000000000000000
+          0.000000000000000       0.500000000000000       0.500000000000000
+# Symm. op. 114    -4
+         -1.000000000000000       0.000000000000000       0.000000000000000
+          0.000000000000000       0.000000000000000       1.000000000000000
+          0.000000000000000      -1.000000000000000       0.000000000000000
+          0.000000000000000       0.500000000000000       0.500000000000000
+# Symm. op. 115    -4
+          0.000000000000000       0.000000000000000      -1.000000000000000
+          0.000000000000000      -1.000000000000000       0.000000000000000
+          1.000000000000000       0.000000000000000       0.000000000000000
+          0.000000000000000       0.500000000000000       0.500000000000000
+# Symm. op. 116     m
+          1.000000000000000       0.000000000000000       0.000000000000000
+          0.000000000000000       0.000000000000000       1.000000000000000
+          0.000000000000000       1.000000000000000       0.000000000000000
+          0.500000000000000       0.500000000000000       0.000000000000000
+# Symm. op. 117     m
+          0.000000000000000       0.000000000000000       1.000000000000000
+          0.000000000000000       1.000000000000000       0.000000000000000
+          1.000000000000000       0.000000000000000       0.000000000000000
+          0.500000000000000       0.500000000000000       0.000000000000000
+# Symm. op. 118    -4
+          0.000000000000000      -1.000000000000000       0.000000000000000
+          1.000000000000000       0.000000000000000       0.000000000000000
+          0.000000000000000       0.000000000000000      -1.000000000000000
+          0.500000000000000       0.500000000000000       0.000000000000000
+# Symm. op. 119    -4
+         -1.000000000000000       0.000000000000000       0.000000000000000
+          0.000000000000000       0.000000000000000      -1.000000000000000
+          0.000000000000000       1.000000000000000       0.000000000000000
+          0.500000000000000       0.500000000000000       0.000000000000000
+# Symm. op. 120    -4
+         -1.000000000000000       0.000000000000000       0.000000000000000
+          0.000000000000000       0.000000000000000       1.000000000000000
+          0.000000000000000      -1.000000000000000       0.000000000000000
+          0.500000000000000       0.500000000000000       0.000000000000000
+# Symm. op. 121     I
+         -1.000000000000000       0.000000000000000       0.000000000000000
+          0.000000000000000      -1.000000000000000       0.000000000000000
+          0.000000000000000       0.000000000000000      -1.000000000000000
+          0.750000000000000       0.750000000000000       0.250000000000000
+# Symm. op. 122    m?
+         -1.000000000000000       0.000000000000000       0.000000000000000
+          0.000000000000000       1.000000000000000       0.000000000000000
+          0.000000000000000       0.000000000000000       1.000000000000000
+          0.250000000000000       0.750000000000000       0.750000000000000
+# Symm. op. 123    m?
+         -1.000000000000000       0.000000000000000       0.000000000000000
+          0.000000000000000       1.000000000000000       0.000000000000000
+          0.000000000000000       0.000000000000000       1.000000000000000
+          0.750000000000000       0.250000000000000       0.750000000000000
+# Symm. op. 124    m?
+          1.000000000000000       0.000000000000000       0.000000000000000
+          0.000000000000000       1.000000000000000       0.000000000000000
+          0.000000000000000       0.000000000000000      -1.000000000000000
+          0.250000000000000       0.750000000000000       0.750000000000000
+# Symm. op. 125    m?
+          1.000000000000000       0.000000000000000       0.000000000000000
+          0.000000000000000      -1.000000000000000       0.000000000000000
+          0.000000000000000       0.000000000000000       1.000000000000000
+          0.250000000000000       0.750000000000000       0.750000000000000
+# Symm. op. 126     I
+         -1.000000000000000       0.000000000000000       0.000000000000000
+          0.000000000000000      -1.000000000000000       0.000000000000000
+          0.000000000000000       0.000000000000000      -1.000000000000000
+          0.750000000000000       0.250000000000000       0.750000000000000
+# Symm. op. 127    m?
+          1.000000000000000       0.000000000000000       0.000000000000000
+          0.000000000000000       1.000000000000000       0.000000000000000
+          0.000000000000000       0.000000000000000      -1.000000000000000
+          0.750000000000000       0.750000000000000       0.250000000000000
+# Symm. op. 128     I
+         -1.000000000000000       0.000000000000000       0.000000000000000
+          0.000000000000000      -1.000000000000000       0.000000000000000
+          0.000000000000000       0.000000000000000      -1.000000000000000
+          0.250000000000000       0.750000000000000       0.750000000000000
+# Symm. op. 129    m?
+          1.000000000000000       0.000000000000000       0.000000000000000
+          0.000000000000000      -1.000000000000000       0.000000000000000
+          0.000000000000000       0.000000000000000       1.000000000000000
+          0.750000000000000       0.750000000000000       0.250000000000000
+# Symm. op. 130    m?
+         -1.000000000000000       0.000000000000000       0.000000000000000
+          0.000000000000000       1.000000000000000       0.000000000000000
+          0.000000000000000       0.000000000000000       1.000000000000000
+          0.750000000000000       0.750000000000000       0.250000000000000
+# Symm. op. 131    m?
+          1.000000000000000       0.000000000000000       0.000000000000000
+          0.000000000000000       1.000000000000000       0.000000000000000
+          0.000000000000000       0.000000000000000      -1.000000000000000
+          0.750000000000000       0.250000000000000       0.750000000000000
+# Symm. op. 132    m?
+          1.000000000000000       0.000000000000000       0.000000000000000
+          0.000000000000000      -1.000000000000000       0.000000000000000
+          0.000000000000000       0.000000000000000       1.000000000000000
+          0.750000000000000       0.250000000000000       0.750000000000000
+# Symm. op. 133   4_1
+          0.000000000000000      -1.000000000000000       0.000000000000000
+          1.000000000000000       0.000000000000000       0.000000000000000
+          0.000000000000000       0.000000000000000       1.000000000000000
+          0.750000000000000       0.750000000000000       0.250000000000000
+# Symm. op. 134   4_2
+          0.000000000000000       0.000000000000000      -1.000000000000000
+          0.000000000000000       1.000000000000000       0.000000000000000
+          1.000000000000000       0.000000000000000       0.000000000000000
+          0.750000000000000       0.750000000000000       0.250000000000000
+# Symm. op. 135    -3
+          0.000000000000000      -1.000000000000000       0.000000000000000
+          0.000000000000000       0.000000000000000      -1.000000000000000
+         -1.000000000000000       0.000000000000000       0.000000000000000
+          0.750000000000000       0.750000000000000       0.250000000000000
+# Symm. op. 136    -3
+          0.000000000000000       0.000000000000000      -1.000000000000000
+         -1.000000000000000       0.000000000000000       0.000000000000000
+          0.000000000000000      -1.000000000000000       0.000000000000000
+          0.750000000000000       0.750000000000000       0.250000000000000
+# Symm. op. 137    -3
+          0.000000000000000       0.000000000000000      -1.000000000000000
+          1.000000000000000       0.000000000000000       0.000000000000000
+          0.000000000000000       1.000000000000000       0.000000000000000
+          0.750000000000000       0.750000000000000       0.250000000000000
+# Symm. op. 138    -3
+          0.000000000000000      -1.000000000000000       0.000000000000000
+          0.000000000000000       0.000000000000000       1.000000000000000
+          1.000000000000000       0.000000000000000       0.000000000000000
+          0.750000000000000       0.750000000000000       0.250000000000000
+# Symm. op. 139     2
+          0.000000000000000      -1.000000000000000       0.000000000000000
+         -1.000000000000000       0.000000000000000       0.000000000000000
+          0.000000000000000       0.000000000000000      -1.000000000000000
+          0.750000000000000       0.750000000000000       0.250000000000000
+# Symm. op. 140   2_1
+         -1.000000000000000       0.000000000000000       0.000000000000000
+          0.000000000000000       0.000000000000000       1.000000000000000
+          0.000000000000000       1.000000000000000       0.000000000000000
+          0.750000000000000       0.750000000000000       0.250000000000000
+# Symm. op. 141   2_1
+         -1.000000000000000       0.000000000000000       0.000000000000000
+          0.000000000000000       0.000000000000000      -1.000000000000000
+          0.000000000000000      -1.000000000000000       0.000000000000000
+          0.750000000000000       0.750000000000000       0.250000000000000
+# Symm. op. 142   4_2
+          0.000000000000000       1.000000000000000       0.000000000000000
+         -1.000000000000000       0.000000000000000       0.000000000000000
+          0.000000000000000       0.000000000000000       1.000000000000000
+          0.750000000000000       0.250000000000000       0.750000000000000
+# Symm. op. 143   4_2
+          1.000000000000000       0.000000000000000       0.000000000000000
+          0.000000000000000       0.000000000000000       1.000000000000000
+          0.000000000000000      -1.000000000000000       0.000000000000000
+          0.750000000000000       0.250000000000000       0.750000000000000
+# Symm. op. 144   4_2
+          1.000000000000000       0.000000000000000       0.000000000000000
+          0.000000000000000       0.000000000000000      -1.000000000000000
+          0.000000000000000       1.000000000000000       0.000000000000000
+          0.750000000000000       0.250000000000000       0.750000000000000
+# Symm. op. 145   4_1
+          0.000000000000000       0.000000000000000       1.000000000000000
+          0.000000000000000       1.000000000000000       0.000000000000000
+         -1.000000000000000       0.000000000000000       0.000000000000000
+          0.750000000000000       0.250000000000000       0.750000000000000
+# Symm. op. 146    -3
+          0.000000000000000       1.000000000000000       0.000000000000000
+          0.000000000000000       0.000000000000000       1.000000000000000
+         -1.000000000000000       0.000000000000000       0.000000000000000
+          0.750000000000000       0.250000000000000       0.750000000000000
+# Symm. op. 147    -3
+          0.000000000000000       0.000000000000000       1.000000000000000
+          1.000000000000000       0.000000000000000       0.000000000000000
+          0.000000000000000      -1.000000000000000       0.000000000000000
+          0.750000000000000       0.250000000000000       0.750000000000000
+# Symm. op. 148     2
+          0.000000000000000       0.000000000000000      -1.000000000000000
+          0.000000000000000      -1.000000000000000       0.000000000000000
+         -1.000000000000000       0.000000000000000       0.000000000000000
+          0.750000000000000       0.250000000000000       0.750000000000000
+# Symm. op. 149   2_1
+          0.000000000000000       0.000000000000000       1.000000000000000
+          0.000000000000000      -1.000000000000000       0.000000000000000
+          1.000000000000000       0.000000000000000       0.000000000000000
+          0.250000000000000       0.750000000000000       0.750000000000000
+# Symm. op. 150   4_2
+          0.000000000000000      -1.000000000000000       0.000000000000000
+          1.000000000000000       0.000000000000000       0.000000000000000
+          0.000000000000000       0.000000000000000       1.000000000000000
+          0.750000000000000       0.250000000000000       0.750000000000000
+# Symm. op. 151   4_1
+          0.000000000000000       0.000000000000000      -1.000000000000000
+          0.000000000000000       1.000000000000000       0.000000000000000
+          1.000000000000000       0.000000000000000       0.000000000000000
+          0.750000000000000       0.250000000000000       0.750000000000000
+# Symm. op. 152    -3
+          0.000000000000000      -1.000000000000000       0.000000000000000
+          0.000000000000000       0.000000000000000      -1.000000000000000
+         -1.000000000000000       0.000000000000000       0.000000000000000
+          0.750000000000000       0.250000000000000       0.750000000000000
+# Symm. op. 153    -3
+          0.000000000000000       0.000000000000000      -1.000000000000000
+         -1.000000000000000       0.000000000000000       0.000000000000000
+          0.000000000000000      -1.000000000000000       0.000000000000000
+          0.750000000000000       0.250000000000000       0.750000000000000
+# Symm. op. 154    -3
+          0.000000000000000       0.000000000000000      -1.000000000000000
+          1.000000000000000       0.000000000000000       0.000000000000000
+          0.000000000000000       1.000000000000000       0.000000000000000
+          0.750000000000000       0.250000000000000       0.750000000000000
+# Symm. op. 155    -3
+          0.000000000000000      -1.000000000000000       0.000000000000000
+          0.000000000000000       0.000000000000000       1.000000000000000
+          1.000000000000000       0.000000000000000       0.000000000000000
+          0.750000000000000       0.250000000000000       0.750000000000000
+# Symm. op. 156   2_1
+          0.000000000000000      -1.000000000000000       0.000000000000000
+         -1.000000000000000       0.000000000000000       0.000000000000000
+          0.000000000000000       0.000000000000000      -1.000000000000000
+          0.750000000000000       0.250000000000000       0.750000000000000
+# Symm. op. 157   2_1
+         -1.000000000000000       0.000000000000000       0.000000000000000
+          0.000000000000000       0.000000000000000       1.000000000000000
+          0.000000000000000       1.000000000000000       0.000000000000000
+          0.750000000000000       0.250000000000000       0.750000000000000
+# Symm. op. 158   2_1
+         -1.000000000000000       0.000000000000000       0.000000000000000
+          0.000000000000000       0.000000000000000      -1.000000000000000
+          0.000000000000000      -1.000000000000000       0.000000000000000
+          0.750000000000000       0.250000000000000       0.750000000000000
+# Symm. op. 159   4_2
+          0.000000000000000       1.000000000000000       0.000000000000000
+         -1.000000000000000       0.000000000000000       0.000000000000000
+          0.000000000000000       0.000000000000000       1.000000000000000
+          0.250000000000000       0.750000000000000       0.750000000000000
+# Symm. op. 160   4_1
+          1.000000000000000       0.000000000000000       0.000000000000000
+          0.000000000000000       0.000000000000000       1.000000000000000
+          0.000000000000000      -1.000000000000000       0.000000000000000
+          0.250000000000000       0.750000000000000       0.750000000000000
+# Symm. op. 161   4_1
+          1.000000000000000       0.000000000000000       0.000000000000000
+          0.000000000000000       0.000000000000000      -1.000000000000000
+          0.000000000000000       1.000000000000000       0.000000000000000
+          0.250000000000000       0.750000000000000       0.750000000000000
+# Symm. op. 162   4_2
+          0.000000000000000       0.000000000000000       1.000000000000000
+          0.000000000000000       1.000000000000000       0.000000000000000
+         -1.000000000000000       0.000000000000000       0.000000000000000
+          0.250000000000000       0.750000000000000       0.750000000000000
+# Symm. op. 163    -3
+          0.000000000000000       1.000000000000000       0.000000000000000
+          0.000000000000000       0.000000000000000       1.000000000000000
+         -1.000000000000000       0.000000000000000       0.000000000000000
+          0.250000000000000       0.750000000000000       0.750000000000000
+# Symm. op. 164    -3
+          0.000000000000000       0.000000000000000       1.000000000000000
+          1.000000000000000       0.000000000000000       0.000000000000000
+          0.000000000000000      -1.000000000000000       0.000000000000000
+          0.250000000000000       0.750000000000000       0.750000000000000
+# Symm. op. 165    -3
+          0.000000000000000       1.000000000000000       0.000000000000000
+          0.000000000000000       0.000000000000000      -1.000000000000000
+          1.000000000000000       0.000000000000000       0.000000000000000
+          0.250000000000000       0.750000000000000       0.750000000000000
+# Symm. op. 166    -3
+          0.000000000000000       0.000000000000000       1.000000000000000
+         -1.000000000000000       0.000000000000000       0.000000000000000
+          0.000000000000000       1.000000000000000       0.000000000000000
+          0.250000000000000       0.750000000000000       0.750000000000000
+# Symm. op. 167   2_1
+          0.000000000000000       1.000000000000000       0.000000000000000
+          1.000000000000000       0.000000000000000       0.000000000000000
+          0.000000000000000       0.000000000000000      -1.000000000000000
+          0.250000000000000       0.750000000000000       0.750000000000000
+# Symm. op. 168   4_1
+          0.000000000000000       1.000000000000000       0.000000000000000
+         -1.000000000000000       0.000000000000000       0.000000000000000
+          0.000000000000000       0.000000000000000       1.000000000000000
+          0.750000000000000       0.750000000000000       0.250000000000000
+# Symm. op. 169   4_2
+          1.000000000000000       0.000000000000000       0.000000000000000
+          0.000000000000000       0.000000000000000       1.000000000000000
+          0.000000000000000      -1.000000000000000       0.000000000000000
+          0.750000000000000       0.750000000000000       0.250000000000000
+# Symm. op. 170   4_2
+          1.000000000000000       0.000000000000000       0.000000000000000
+          0.000000000000000       0.000000000000000      -1.000000000000000
+          0.000000000000000       1.000000000000000       0.000000000000000
+          0.750000000000000       0.750000000000000       0.250000000000000
+# Symm. op. 171   4_2
+          0.000000000000000       0.000000000000000       1.000000000000000
+          0.000000000000000       1.000000000000000       0.000000000000000
+         -1.000000000000000       0.000000000000000       0.000000000000000
+          0.750000000000000       0.750000000000000       0.250000000000000
+# Symm. op. 172    -3
+          0.000000000000000       1.000000000000000       0.000000000000000
+          0.000000000000000       0.000000000000000       1.000000000000000
+         -1.000000000000000       0.000000000000000       0.000000000000000
+          0.750000000000000       0.750000000000000       0.250000000000000
+# Symm. op. 173    -3
+          0.000000000000000       0.000000000000000       1.000000000000000
+          1.000000000000000       0.000000000000000       0.000000000000000
+          0.000000000000000      -1.000000000000000       0.000000000000000
+          0.750000000000000       0.750000000000000       0.250000000000000
+# Symm. op. 174    -3
+          0.000000000000000       1.000000000000000       0.000000000000000
+          0.000000000000000       0.000000000000000      -1.000000000000000
+          1.000000000000000       0.000000000000000       0.000000000000000
+          0.750000000000000       0.750000000000000       0.250000000000000
+# Symm. op. 175    -3
+          0.000000000000000       0.000000000000000       1.000000000000000
+         -1.000000000000000       0.000000000000000       0.000000000000000
+          0.000000000000000       1.000000000000000       0.000000000000000
+          0.750000000000000       0.750000000000000       0.250000000000000
+# Symm. op. 176   2_1
+          0.000000000000000       1.000000000000000       0.000000000000000
+          1.000000000000000       0.000000000000000       0.000000000000000
+          0.000000000000000       0.000000000000000      -1.000000000000000
+          0.750000000000000       0.750000000000000       0.250000000000000
+# Symm. op. 177   2_1
+          0.000000000000000       0.000000000000000       1.000000000000000
+          0.000000000000000      -1.000000000000000       0.000000000000000
+          1.000000000000000       0.000000000000000       0.000000000000000
+          0.750000000000000       0.750000000000000       0.250000000000000
+# Symm. op. 178   4_2
+          0.000000000000000       0.000000000000000      -1.000000000000000
+          0.000000000000000       1.000000000000000       0.000000000000000
+          1.000000000000000       0.000000000000000       0.000000000000000
+          0.250000000000000       0.750000000000000       0.750000000000000
+# Symm. op. 179    -3
+          0.000000000000000      -1.000000000000000       0.000000000000000
+          0.000000000000000       0.000000000000000      -1.000000000000000
+         -1.000000000000000       0.000000000000000       0.000000000000000
+          0.250000000000000       0.750000000000000       0.750000000000000
+# Symm. op. 180    -3
+          0.000000000000000       0.000000000000000      -1.000000000000000
+         -1.000000000000000       0.000000000000000       0.000000000000000
+          0.000000000000000      -1.000000000000000       0.000000000000000
+          0.250000000000000       0.750000000000000       0.750000000000000
+# Symm. op. 181    -3
+          0.000000000000000       0.000000000000000      -1.000000000000000
+          1.000000000000000       0.000000000000000       0.000000000000000
+          0.000000000000000       1.000000000000000       0.000000000000000
+          0.250000000000000       0.750000000000000       0.750000000000000
+# Symm. op. 182    -3
+          0.000000000000000      -1.000000000000000       0.000000000000000
+          0.000000000000000       0.000000000000000       1.000000000000000
+          1.000000000000000       0.000000000000000       0.000000000000000
+          0.250000000000000       0.750000000000000       0.750000000000000
+# Symm. op. 183   2_1
+          0.000000000000000      -1.000000000000000       0.000000000000000
+         -1.000000000000000       0.000000000000000       0.000000000000000
+          0.000000000000000       0.000000000000000      -1.000000000000000
+          0.250000000000000       0.750000000000000       0.750000000000000
+# Symm. op. 184   2_1
+         -1.000000000000000       0.000000000000000       0.000000000000000
+          0.000000000000000       0.000000000000000       1.000000000000000
+          0.000000000000000       1.000000000000000       0.000000000000000
+          0.250000000000000       0.750000000000000       0.750000000000000
+# Symm. op. 185     2
+         -1.000000000000000       0.000000000000000       0.000000000000000
+          0.000000000000000       0.000000000000000      -1.000000000000000
+          0.000000000000000      -1.000000000000000       0.000000000000000
+          0.250000000000000       0.750000000000000       0.750000000000000
+# Symm. op. 186   2_1
+          0.000000000000000       0.000000000000000      -1.000000000000000
+          0.000000000000000      -1.000000000000000       0.000000000000000
+         -1.000000000000000       0.000000000000000       0.000000000000000
+          0.250000000000000       0.750000000000000       0.750000000000000
+# Symm. op. 187   2_1
+          0.000000000000000       0.000000000000000      -1.000000000000000
+          0.000000000000000      -1.000000000000000       0.000000000000000
+         -1.000000000000000       0.000000000000000       0.000000000000000
+          0.750000000000000       0.750000000000000       0.250000000000000
+# Symm. op. 188    -3
+          0.000000000000000       0.000000000000000       1.000000000000000
+         -1.000000000000000       0.000000000000000       0.000000000000000
+          0.000000000000000       1.000000000000000       0.000000000000000
+          0.750000000000000       0.250000000000000       0.750000000000000
+# Symm. op. 189   2_1
+          0.000000000000000       1.000000000000000       0.000000000000000
+          1.000000000000000       0.000000000000000       0.000000000000000
+          0.000000000000000       0.000000000000000      -1.000000000000000
+          0.750000000000000       0.250000000000000       0.750000000000000
+# Symm. op. 190   2_1
+          0.000000000000000       0.000000000000000       1.000000000000000
+          0.000000000000000      -1.000000000000000       0.000000000000000
+          1.000000000000000       0.000000000000000       0.000000000000000
+          0.750000000000000       0.250000000000000       0.750000000000000
+# Symm. op. 191    -3
+          0.000000000000000       1.000000000000000       0.000000000000000
+          0.000000000000000       0.000000000000000      -1.000000000000000
+          1.000000000000000       0.000000000000000       0.000000000000000
+          0.750000000000000       0.250000000000000       0.750000000000000
+# Symm. op. 192   4_2
+          0.000000000000000      -1.000000000000000       0.000000000000000
+          1.000000000000000       0.000000000000000       0.000000000000000
+          0.000000000000000       0.000000000000000       1.000000000000000
+          0.250000000000000       0.750000000000000       0.750000000000000
+%ENDBLOCK symmetry_ops
+
+kpoint_mp_grid :    2   2   2
+
+%BLOCK PHONON_KPOINT_LIST 
+        0.0     0.0     0.0     1.0
+%ENDBLOCK PHONON_KPOINT_LIST