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diff test-data/diamond_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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--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/diamond_out.cell	Thu Aug 25 16:15:39 2022 +0000
@@ -0,0 +1,33 @@
+#************************************************************************************
+#*                   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 COD                              *
+#*                                    None   ()                                     *
+#*             Failed to get author information, No journal information             *
+#************************************************************************************
+
+%BLOCK LATTICE_CART
+ang    # angstrom units
+   2.524370000000000   0.000000000000000   0.000000000000000
+   1.262185000000000   2.186168548551323   0.000000000000000
+   1.262185000000000   0.728722849517108   2.061139473996524
+%ENDBLOCK LATTICE_CART
+
+%BLOCK POSITIONS_FRAC
+C    0.000000000000000   0.000000000000000   0.000000000000000 
+C    0.250000000000000   0.250000000000000   0.250000000000000 
+%ENDBLOCK POSITIONS_FRAC
+
+# Commented out pseudopotential block for easy editing
+#%BLOCK SPECIES_POT
+# C   C_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 
+%ENDBLOCK SYMMETRY_OPS