Mercurial > repos > muon-spectroscopy-computational-project > cif2cell

diff test-data/Si_out.cell @ 0:53df1118d404 draft

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planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/cif2cell commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
author muon-spectroscopy-computational-project
date Thu, 25 Aug 2022 16:15:39 +0000
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children
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--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/Si_out.cell	Thu Aug 25 16:15:39 2022 +0000
@@ -0,0 +1,268 @@
+#************************************************************************************
+#*                   Generated by cif2cell 2.0.0 2022-03-30 10:03                   *
+#*  T. Bjorkman, Comp. Phys. Commun. 182, 1183-1186 (2011). Please cite generously. *
+#*                                                                                  *
+#*                Data obtained from ICSD. Reference number : 51688                 *
+#*                                  Si   (Silicon)                                  *
+#*        Toebbens, D.M. et al., Materials Science Forum 378, 288-293 (2001)        *
+#************************************************************************************
+
+%BLOCK LATTICE_CART
+ang    # angstrom units
+   2.715265000000000   2.715265000000000   0.000000000000000
+   2.715265000000000   0.000000000000000   2.715265000000000
+   0.000000000000000   2.715265000000000   2.715265000000000
+%ENDBLOCK LATTICE_CART
+
+%BLOCK POSITIONS_FRAC
+Si   0.000000000000000   0.000000000000000   0.000000000000000 
+Si   0.250000000000000   0.250000000000000   0.250000000000000 
+%ENDBLOCK POSITIONS_FRAC
+
+# Commented out pseudopotential block for easy editing
+#%BLOCK SPECIES_POT
+# Si  Si_00.usp
+#%ENDBLOCK SPECIES_POT
+
+%BLOCK SYMMETRY_OPS
+# Symm. op. 1
+  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
+ -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
+ -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
+  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
+  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. 6
+  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. 7
+  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. 8
+  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. 9
+  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. 10
+  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. 11
+ -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. 12
+ -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
+  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. 14
+  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. 15
+  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. 16
+  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
+  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. 18
+  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. 19
+  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. 20
+  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. 21
+  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. 22
+  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. 23
+  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. 24
+  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. 25
+ -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
+ -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
+  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
+  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
+ -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. 30
+ -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. 31
+  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. 32
+  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. 33
+  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
+  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
+  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
+  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. 37
+  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. 38
+  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
+  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. 40
+  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. 41
+  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. 42
+  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. 43
+  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. 44
+  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
+  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
+  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. 47
+  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. 48
+  0.000000000000000   0.000000000000000   1.000000000000000 
+  0.000000000000000  -1.000000000000000   0.000000000000000 
+  1.000000000000000   0.000000000000000   0.000000000000000 
+  0.250000000000000   0.250000000000000   0.250000000000000 
+%ENDBLOCK SYMMETRY_OPS