Repository 'cif2cell'
hg clone https://toolshed.g2.bx.psu.edu/repos/muon-spectroscopy-computational-project/cif2cell

Changeset 4:0d13d09ff6b1 (2023-12-01)
Previous changeset 3:e5f1ac42b063 (2023-07-18) Next changeset 5:348d3fb1d1f2 (2024-07-18)
Commit message:
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/cif2cell commit bb4b06ffc1264bd7cf5ffcfa855732768eea5a10
modified:
cif2cell.xml
added:
test-data/Si_cartesian_out.cell
test-data/Si_no_reduce_out.cell
test-data/Si_vca_out.cell
b
diff -r e5f1ac42b063 -r 0d13d09ff6b1 cif2cell.xml
--- a/cif2cell.xml Tue Jul 18 13:25:43 2023 +0000
+++ b/cif2cell.xml Fri Dec 01 11:17:36 2023 +0000
[
@@ -4,12 +4,13 @@
         <!-- version of underlying tool (PEP 440) -->
         <token name="@TOOL_VERSION@">2.0.0a3</token>
         <!-- version of this tool wrapper (integer) -->
-        <token name="@WRAPPER_VERSION@">2</token>
+        <token name="@WRAPPER_VERSION@">3</token>
     </macros>
     <creator>
         <person givenName="Anish" familyName="Mudaraddi" identifier="https://orcid.org/0000-0002-2135-2705"/>
         <person givenName="Eli" familyName="Chadwick" url="https://github.com/elichad" identifier="https://orcid.org/0000-0002-0035-6475"/>
         <person givenName="Patrick" familyName="Austin" url="https://github.com/patrick-austin" identifier="https://orcid.org/0000-0002-6279-7823"/>
+        <person givenName="Maitrayee" familyName="Singh" url="https://github.com/MyTreeSings"/>
         <organization url="https://muon-spectroscopy-computational-project.github.io/index.html" name="The Muon Spectroscopy Computational Project"/>
     </creator>
     <requirements>
@@ -18,10 +19,13 @@
     <command detect_errors="exit_code"><![CDATA[
         file_name=\$(sed 's/ //g' <<< '$file.name') &&
         ln -s '$file' \$file_name &&
-        cif2cell -f \$file_name -p castep -o out.cell
+        cif2cell -f \$file_name -p castep -o out.cell $no_reduce $vca $cartesian
     ]]></command>
     <inputs>
         <param type="data" argument="--file" format="cif" label="Structure file to Convert (.cif)" />
+        <param argument="--no-reduce" type="boolean" truevalue="--no-reduce" falsevalue="" label="Do you want to construct a primitive cell using --no-reduce?" help="Use a cif file to convert into a structural (cell) file." />
+        <param argument="--vca" type="boolean" truevalue="--vca" falsevalue="" label="Do you want to set up an alloy using Virtual Crystal Approximation?" help="Use a cif file to convert into a structural (cell) file." />
+        <param argument="--cartesian" type="boolean" truevalue="--cartesian" falsevalue="" label="Do you want to generate any output in cartesian coordinates?" help="Use a cif file to convert into a structural (cell) file." />
     </inputs>
     <outputs>
         <data label="Conversion of $file.name to .cell" name="out_cell" format="cell" from_work_dir="out.cell" />
@@ -35,10 +39,31 @@
             <param name="file" value="diamond.cif" ftype="cif" />
             <output name="out_cell" file="diamond_out.cell" compare="diff" lines_diff="2" ftype="cell" />
         </test>
+        <test expect_num_outputs="1">
+            <param name="file" value="Si.cif" ftype="cif" />
+            <param name="no_reduce" value="--no-reduce" />
+            <output name="out_cell" file="Si_no_reduce_out.cell" compare="diff" lines_diff="2" ftype="cell" />
+        </test>
+        <test expect_num_outputs="1">
+            <param name="file" value="Si.cif" ftype="cif" />
+            <param name="vca" value="--vca" />
+            <output name="out_cell" file="Si_vca_out.cell" compare="diff" lines_diff="2" ftype="cell" />
+        </test>
+        <test expect_num_outputs="1">
+            <param name="file" value="Si.cif" ftype="cif" />
+            <param name="cartesian" value="--cartesian" />
+            <output name="out_cell" file="Si_cartesian_out.cell" compare="diff" lines_diff="2" ftype="cell" />
+        </test>
     </tests>
     <help><![CDATA[
         usage: cif2cell -f file.cif -p castep -o file.cell
+        
+        Do not reduce to primitve cell: cif2cell -f file.cif -p castep -o file.cell --no-reduce
 
+        Set up an alloy using virtual crystal approximation: cif2cell -f file.cif -p castep -o file.cell --vca
+
+        Make the program generate any output in cartesian coordinates: cif2cell -f file.cif -p castep -o file.cell --cartesian
+        
         Given an input ``.cif`` structure file, convert to an equivalent ``.cell``
         structure file for use with electronic structure program CASTEP.
 
@@ -55,4 +80,4 @@
     <citations>
         <citation type="doi">10.1016/j.cpc.2011.01.013</citation>
     </citations>
-</tool>
\ No newline at end of file
+</tool>
b
diff -r e5f1ac42b063 -r 0d13d09ff6b1 test-data/Si_cartesian_out.cell
--- /dev/null Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/Si_cartesian_out.cell Fri Dec 01 11:17:36 2023 +0000
b
b'@@ -0,0 +1,269 @@\n+#************************************************************************************\n+#*                   Generated by cif2cell 2.0.0 2023-10-19 9:39                    *\n+#*  T. Bjorkman, Comp. Phys. Commun. 182, 1183-1186 (2011). Please cite generously. *\n+#*                                                                                  *\n+#*                Data obtained from ICSD. Reference number : 51688                 *\n+#*                                  Si   (Silicon)                                  *\n+#*        Toebbens, D.M. et al., Materials Science Forum 378, 288-293 (2001)        *\n+#************************************************************************************\n+\n+%BLOCK LATTICE_CART\n+ang    # angstrom units\n+   2.715265000000000   2.715265000000000   0.000000000000000\n+   2.715265000000000   0.000000000000000   2.715265000000000\n+   0.000000000000000   2.715265000000000   2.715265000000000\n+%ENDBLOCK LATTICE_CART\n+\n+%BLOCK POSITIONS_ABS\n+ang    # angstrom units\n+Si   0.000000000000000   0.000000000000000   0.000000000000000 \n+Si   1.357632500000000   1.357632500000000   1.357632500000000 \n+%ENDBLOCK POSITIONS_ABS\n+\n+# Commented out pseudopotential block for easy editing\n+#%BLOCK SPECIES_POT\n+# Si  Si_00.usp\n+#%ENDBLOCK SPECIES_POT\n+\n+%BLOCK SYMMETRY_OPS\n+# Symm. op. 1\n+  1.000000000000000   0.000000000000000   0.000000000000000 \n+  0.000000000000000   1.000000000000000   0.000000000000000 \n+  0.000000000000000   0.000000000000000   1.000000000000000 \n+  0.000000000000000   0.000000000000000   0.000000000000000 \n+# Symm. op. 2\n+ -1.000000000000000   0.000000000000000   0.000000000000000 \n+  0.000000000000000  -1.000000000000000   0.000000000000000 \n+  0.000000000000000   0.000000000000000   1.000000000000000 \n+  0.000000000000000   0.000000000000000   0.000000000000000 \n+# Symm. op. 3\n+ -1.000000000000000   0.000000000000000   0.000000000000000 \n+  0.000000000000000   1.000000000000000   0.000000000000000 \n+  0.000000000000000   0.000000000000000  -1.000000000000000 \n+  0.000000000000000   0.000000000000000   0.000000000000000 \n+# Symm. op. 4\n+  1.000000000000000   0.000000000000000   0.000000000000000 \n+  0.000000000000000  -1.000000000000000   0.000000000000000 \n+  0.000000000000000   0.000000000000000  -1.000000000000000 \n+  0.000000000000000   0.000000000000000   0.000000000000000 \n+# Symm. op. 5\n+  0.000000000000000   0.000000000000000  -1.000000000000000 \n+ -1.000000000000000   0.000000000000000   0.000000000000000 \n+  0.000000000000000   1.000000000000000   0.000000000000000 \n+  0.000000000000000   0.000000000000000   0.000000000000000 \n+# Symm. op. 6\n+  0.000000000000000  -1.000000000000000   0.000000000000000 \n+  0.000000000000000   0.000000000000000   1.000000000000000 \n+ -1.000000000000000   0.000000000000000   0.000000000000000 \n+  0.000000000000000   0.000000000000000   0.000000000000000 \n+# Symm. op. 7\n+  0.000000000000000   0.000000000000000  -1.000000000000000 \n+  1.000000000000000   0.000000000000000   0.000000000000000 \n+  0.000000000000000  -1.000000000000000   0.000000000000000 \n+  0.000000000000000   0.000000000000000   0.000000000000000 \n+# Symm. op. 8\n+  0.000000000000000   0.000000000000000  -1.000000000000000 \n+  0.000000000000000   1.000000000000000   0.000000000000000 \n+ -1.000000000000000   0.000000000000000   0.000000000000000 \n+  0.000000000000000   0.000000000000000   0.000000000000000 \n+# Symm. op. 9\n+  0.000000000000000  -1.000000000000000   0.000000000000000 \n+ -1.000000000000000   0.000000000000000   0.000000000000000 \n+  0.000000000000000   0.000000000000000   1.000000000000000 \n+  0.000000000000000   0.000000000000000   0.000000000000000 \n+# Symm. op. 10\n+  0.000000000000000  -1.000000000000000   0.000000000000000 \n+  1.000000000000000   0.000000000000000   0.000000000000000 \n+  0.000000000000000   0.000000000000000  -1.000000000000000 \n+  0.000000000000000   0.000000000000000   0.000000000000000 \n+# Symm. op. 11\n+ -1.000000000000000   0.00000000'..b'0000000000000 \n+# Symm. op. 34\n+  0.000000000000000  -1.000000000000000   0.000000000000000 \n+  0.000000000000000   0.000000000000000  -1.000000000000000 \n+ -1.000000000000000   0.000000000000000   0.000000000000000 \n+  0.250000000000000   0.250000000000000   0.250000000000000 \n+# Symm. op. 35\n+  0.000000000000000   0.000000000000000  -1.000000000000000 \n+ -1.000000000000000   0.000000000000000   0.000000000000000 \n+  0.000000000000000  -1.000000000000000   0.000000000000000 \n+  0.250000000000000   0.250000000000000   0.250000000000000 \n+# Symm. op. 36\n+  0.000000000000000   0.000000000000000  -1.000000000000000 \n+  1.000000000000000   0.000000000000000   0.000000000000000 \n+  0.000000000000000   1.000000000000000   0.000000000000000 \n+  0.250000000000000   0.250000000000000   0.250000000000000 \n+# Symm. op. 37\n+  0.000000000000000  -1.000000000000000   0.000000000000000 \n+  0.000000000000000   0.000000000000000   1.000000000000000 \n+  1.000000000000000   0.000000000000000   0.000000000000000 \n+  0.250000000000000   0.250000000000000   0.250000000000000 \n+# Symm. op. 38\n+  0.000000000000000  -1.000000000000000   0.000000000000000 \n+ -1.000000000000000   0.000000000000000   0.000000000000000 \n+  0.000000000000000   0.000000000000000  -1.000000000000000 \n+  0.250000000000000   0.250000000000000   0.250000000000000 \n+# Symm. op. 39\n+  0.000000000000000   1.000000000000000   0.000000000000000 \n+ -1.000000000000000   0.000000000000000   0.000000000000000 \n+  0.000000000000000   0.000000000000000   1.000000000000000 \n+  0.250000000000000   0.250000000000000   0.250000000000000 \n+# Symm. op. 40\n+  1.000000000000000   0.000000000000000   0.000000000000000 \n+  0.000000000000000   0.000000000000000   1.000000000000000 \n+  0.000000000000000  -1.000000000000000   0.000000000000000 \n+  0.250000000000000   0.250000000000000   0.250000000000000 \n+# Symm. op. 41\n+  1.000000000000000   0.000000000000000   0.000000000000000 \n+  0.000000000000000   0.000000000000000  -1.000000000000000 \n+  0.000000000000000   1.000000000000000   0.000000000000000 \n+  0.250000000000000   0.250000000000000   0.250000000000000 \n+# Symm. op. 42\n+  0.000000000000000   0.000000000000000   1.000000000000000 \n+  0.000000000000000   1.000000000000000   0.000000000000000 \n+ -1.000000000000000   0.000000000000000   0.000000000000000 \n+  0.250000000000000   0.250000000000000   0.250000000000000 \n+# Symm. op. 43\n+  0.000000000000000   1.000000000000000   0.000000000000000 \n+  0.000000000000000   0.000000000000000   1.000000000000000 \n+ -1.000000000000000   0.000000000000000   0.000000000000000 \n+  0.250000000000000   0.250000000000000   0.250000000000000 \n+# Symm. op. 44\n+  0.000000000000000   0.000000000000000   1.000000000000000 \n+  1.000000000000000   0.000000000000000   0.000000000000000 \n+  0.000000000000000  -1.000000000000000   0.000000000000000 \n+  0.250000000000000   0.250000000000000   0.250000000000000 \n+# Symm. op. 45\n+  0.000000000000000   1.000000000000000   0.000000000000000 \n+  0.000000000000000   0.000000000000000  -1.000000000000000 \n+  1.000000000000000   0.000000000000000   0.000000000000000 \n+  0.250000000000000   0.250000000000000   0.250000000000000 \n+# Symm. op. 46\n+  0.000000000000000   0.000000000000000   1.000000000000000 \n+ -1.000000000000000   0.000000000000000   0.000000000000000 \n+  0.000000000000000   1.000000000000000   0.000000000000000 \n+  0.250000000000000   0.250000000000000   0.250000000000000 \n+# Symm. op. 47\n+  0.000000000000000   1.000000000000000   0.000000000000000 \n+  1.000000000000000   0.000000000000000   0.000000000000000 \n+  0.000000000000000   0.000000000000000  -1.000000000000000 \n+  0.250000000000000   0.250000000000000   0.250000000000000 \n+# Symm. op. 48\n+  0.000000000000000   0.000000000000000   1.000000000000000 \n+  0.000000000000000  -1.000000000000000   0.000000000000000 \n+  1.000000000000000   0.000000000000000   0.000000000000000 \n+  0.250000000000000   0.250000000000000   0.250000000000000 \n+%ENDBLOCK SYMMETRY_OPS\n'
b
diff -r e5f1ac42b063 -r 0d13d09ff6b1 test-data/Si_no_reduce_out.cell
--- /dev/null Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/Si_no_reduce_out.cell Fri Dec 01 11:17:36 2023 +0000
b
b'@@ -0,0 +1,994 @@\n+#************************************************************************************\n+#*                   Generated by cif2cell 2.0.0 2023-10-19 9:28                    *\n+#*  T. Bjorkman, Comp. Phys. Commun. 182, 1183-1186 (2011). Please cite generously. *\n+#*                                                                                  *\n+#*                Data obtained from ICSD. Reference number : 51688                 *\n+#*                                  Si   (Silicon)                                  *\n+#*        Toebbens, D.M. et al., Materials Science Forum 378, 288-293 (2001)        *\n+#************************************************************************************\n+\n+%BLOCK LATTICE_CART\n+ang    # angstrom units\n+   5.430530000000000   0.000000000000000   0.000000000000000\n+   0.000000000000000   5.430530000000000   0.000000000000000\n+   0.000000000000000   0.000000000000000   5.430530000000000\n+%ENDBLOCK LATTICE_CART\n+\n+%BLOCK POSITIONS_FRAC\n+Si   0.000000000000000   0.000000000000000   0.000000000000000 \n+Si   0.750000000000000   0.750000000000000   0.250000000000000 \n+Si   0.500000000000000   0.000000000000000   0.500000000000000 \n+Si   0.750000000000000   0.250000000000000   0.750000000000000 \n+Si   0.000000000000000   0.500000000000000   0.500000000000000 \n+Si   0.250000000000000   0.250000000000000   0.250000000000000 \n+Si   0.250000000000000   0.750000000000000   0.750000000000000 \n+Si   0.500000000000000   0.500000000000000   0.000000000000000 \n+%ENDBLOCK POSITIONS_FRAC\n+\n+# Commented out pseudopotential block for easy editing\n+#%BLOCK SPECIES_POT\n+# Si  Si_00.usp\n+#%ENDBLOCK SPECIES_POT\n+\n+%BLOCK SYMMETRY_OPS\n+# Symm. op. 1\n+  1.000000000000000   0.000000000000000   0.000000000000000 \n+  0.000000000000000   1.000000000000000   0.000000000000000 \n+  0.000000000000000   0.000000000000000   1.000000000000000 \n+  0.000000000000000   0.000000000000000   0.000000000000000 \n+# Symm. op. 2\n+  1.000000000000000   0.000000000000000   0.000000000000000 \n+  0.000000000000000  -1.000000000000000   0.000000000000000 \n+  0.000000000000000   0.000000000000000  -1.000000000000000 \n+  0.000000000000000   0.000000000000000   0.000000000000000 \n+# Symm. op. 3\n+ -1.000000000000000   0.000000000000000   0.000000000000000 \n+  0.000000000000000  -1.000000000000000   0.000000000000000 \n+  0.000000000000000   0.000000000000000   1.000000000000000 \n+  0.000000000000000   0.000000000000000   0.000000000000000 \n+# Symm. op. 4\n+ -1.000000000000000   0.000000000000000   0.000000000000000 \n+  0.000000000000000   1.000000000000000   0.000000000000000 \n+  0.000000000000000   0.000000000000000  -1.000000000000000 \n+  0.000000000000000   0.000000000000000   0.000000000000000 \n+# Symm. op. 5\n+  0.000000000000000   1.000000000000000   0.000000000000000 \n+ -1.000000000000000   0.000000000000000   0.000000000000000 \n+  0.000000000000000   0.000000000000000  -1.000000000000000 \n+  0.000000000000000   0.000000000000000   0.000000000000000 \n+# Symm. op. 6\n+  0.000000000000000   0.000000000000000   1.000000000000000 \n+  0.000000000000000  -1.000000000000000   0.000000000000000 \n+ -1.000000000000000   0.000000000000000   0.000000000000000 \n+  0.000000000000000   0.000000000000000   0.000000000000000 \n+# Symm. op. 7\n+  0.000000000000000   1.000000000000000   0.000000000000000 \n+  0.000000000000000   0.000000000000000   1.000000000000000 \n+  1.000000000000000   0.000000000000000   0.000000000000000 \n+  0.000000000000000   0.000000000000000   0.000000000000000 \n+# Symm. op. 8\n+  0.000000000000000   0.000000000000000   1.000000000000000 \n+  1.000000000000000   0.000000000000000   0.000000000000000 \n+  0.000000000000000   1.000000000000000   0.000000000000000 \n+  0.000000000000000   0.000000000000000   0.000000000000000 \n+# Symm. op. 9\n+  0.000000000000000   0.000000000000000   1.000000000000000 \n+ -1.000000000000000   0.000000000000000   0.000000000000000 \n+  0.000000000000000  -1.000000000000000   0.000000000000000 \n+  0.000'..b'+# Symm. op. 178\n+  0.000000000000000   0.000000000000000  -1.000000000000000 \n+  0.000000000000000   1.000000000000000   0.000000000000000 \n+  1.000000000000000   0.000000000000000   0.000000000000000 \n+  0.250000000000000   0.750000000000000   0.750000000000000 \n+# Symm. op. 179\n+  0.000000000000000  -1.000000000000000   0.000000000000000 \n+  0.000000000000000   0.000000000000000  -1.000000000000000 \n+ -1.000000000000000   0.000000000000000   0.000000000000000 \n+  0.250000000000000   0.750000000000000   0.750000000000000 \n+# Symm. op. 180\n+  0.000000000000000   0.000000000000000  -1.000000000000000 \n+ -1.000000000000000   0.000000000000000   0.000000000000000 \n+  0.000000000000000  -1.000000000000000   0.000000000000000 \n+  0.250000000000000   0.750000000000000   0.750000000000000 \n+# Symm. op. 181\n+  0.000000000000000   0.000000000000000  -1.000000000000000 \n+  1.000000000000000   0.000000000000000   0.000000000000000 \n+  0.000000000000000   1.000000000000000   0.000000000000000 \n+  0.250000000000000   0.750000000000000   0.750000000000000 \n+# Symm. op. 182\n+  0.000000000000000  -1.000000000000000   0.000000000000000 \n+  0.000000000000000   0.000000000000000   1.000000000000000 \n+  1.000000000000000   0.000000000000000   0.000000000000000 \n+  0.250000000000000   0.750000000000000   0.750000000000000 \n+# Symm. op. 183\n+  0.000000000000000  -1.000000000000000   0.000000000000000 \n+ -1.000000000000000   0.000000000000000   0.000000000000000 \n+  0.000000000000000   0.000000000000000  -1.000000000000000 \n+  0.250000000000000   0.750000000000000   0.750000000000000 \n+# Symm. op. 184\n+ -1.000000000000000   0.000000000000000   0.000000000000000 \n+  0.000000000000000   0.000000000000000   1.000000000000000 \n+  0.000000000000000   1.000000000000000   0.000000000000000 \n+  0.250000000000000   0.750000000000000   0.750000000000000 \n+# Symm. op. 185\n+ -1.000000000000000   0.000000000000000   0.000000000000000 \n+  0.000000000000000   0.000000000000000  -1.000000000000000 \n+  0.000000000000000  -1.000000000000000   0.000000000000000 \n+  0.250000000000000   0.750000000000000   0.750000000000000 \n+# Symm. op. 186\n+  0.000000000000000   0.000000000000000  -1.000000000000000 \n+  0.000000000000000  -1.000000000000000   0.000000000000000 \n+ -1.000000000000000   0.000000000000000   0.000000000000000 \n+  0.250000000000000   0.750000000000000   0.750000000000000 \n+# Symm. op. 187\n+  0.000000000000000   0.000000000000000  -1.000000000000000 \n+  0.000000000000000  -1.000000000000000   0.000000000000000 \n+ -1.000000000000000   0.000000000000000   0.000000000000000 \n+  0.750000000000000   0.750000000000000   0.250000000000000 \n+# Symm. op. 188\n+  0.000000000000000   0.000000000000000   1.000000000000000 \n+ -1.000000000000000   0.000000000000000   0.000000000000000 \n+  0.000000000000000   1.000000000000000   0.000000000000000 \n+  0.750000000000000   0.250000000000000   0.750000000000000 \n+# Symm. op. 189\n+  0.000000000000000   1.000000000000000   0.000000000000000 \n+  1.000000000000000   0.000000000000000   0.000000000000000 \n+  0.000000000000000   0.000000000000000  -1.000000000000000 \n+  0.750000000000000   0.250000000000000   0.750000000000000 \n+# Symm. op. 190\n+  0.000000000000000   0.000000000000000   1.000000000000000 \n+  0.000000000000000  -1.000000000000000   0.000000000000000 \n+  1.000000000000000   0.000000000000000   0.000000000000000 \n+  0.750000000000000   0.250000000000000   0.750000000000000 \n+# Symm. op. 191\n+  0.000000000000000   1.000000000000000   0.000000000000000 \n+  0.000000000000000   0.000000000000000  -1.000000000000000 \n+  1.000000000000000   0.000000000000000   0.000000000000000 \n+  0.750000000000000   0.250000000000000   0.750000000000000 \n+# Symm. op. 192\n+  0.000000000000000  -1.000000000000000   0.000000000000000 \n+  1.000000000000000   0.000000000000000   0.000000000000000 \n+  0.000000000000000   0.000000000000000   1.000000000000000 \n+  0.250000000000000   0.750000000000000   0.750000000000000 \n+%ENDBLOCK SYMMETRY_OPS\n'
b
diff -r e5f1ac42b063 -r 0d13d09ff6b1 test-data/Si_vca_out.cell
--- /dev/null Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/Si_vca_out.cell Fri Dec 01 11:17:36 2023 +0000
b
b'@@ -0,0 +1,268 @@\n+#************************************************************************************\n+#*                   Generated by cif2cell 2.0.0 2023-10-19 9:36                    *\n+#*  T. Bjorkman, Comp. Phys. Commun. 182, 1183-1186 (2011). Please cite generously. *\n+#*                                                                                  *\n+#*                Data obtained from ICSD. Reference number : 51688                 *\n+#*                                  Si   (Silicon)                                  *\n+#*        Toebbens, D.M. et al., Materials Science Forum 378, 288-293 (2001)        *\n+#************************************************************************************\n+\n+%BLOCK LATTICE_CART\n+ang    # angstrom units\n+   2.715265000000000   2.715265000000000   0.000000000000000\n+   2.715265000000000   0.000000000000000   2.715265000000000\n+   0.000000000000000   2.715265000000000   2.715265000000000\n+%ENDBLOCK LATTICE_CART\n+\n+%BLOCK POSITIONS_FRAC\n+Si   0.000000000000000   0.000000000000000   0.000000000000000 \n+Si   0.250000000000000   0.250000000000000   0.250000000000000 \n+%ENDBLOCK POSITIONS_FRAC\n+\n+# Commented out pseudopotential block for easy editing\n+#%BLOCK SPECIES_POT\n+# Si  Si_00.usp\n+#%ENDBLOCK SPECIES_POT\n+\n+%BLOCK SYMMETRY_OPS\n+# Symm. op. 1\n+  1.000000000000000   0.000000000000000   0.000000000000000 \n+  0.000000000000000   1.000000000000000   0.000000000000000 \n+  0.000000000000000   0.000000000000000   1.000000000000000 \n+  0.000000000000000   0.000000000000000   0.000000000000000 \n+# Symm. op. 2\n+ -1.000000000000000   0.000000000000000   0.000000000000000 \n+  0.000000000000000  -1.000000000000000   0.000000000000000 \n+  0.000000000000000   0.000000000000000   1.000000000000000 \n+  0.000000000000000   0.000000000000000   0.000000000000000 \n+# Symm. op. 3\n+ -1.000000000000000   0.000000000000000   0.000000000000000 \n+  0.000000000000000   1.000000000000000   0.000000000000000 \n+  0.000000000000000   0.000000000000000  -1.000000000000000 \n+  0.000000000000000   0.000000000000000   0.000000000000000 \n+# Symm. op. 4\n+  1.000000000000000   0.000000000000000   0.000000000000000 \n+  0.000000000000000  -1.000000000000000   0.000000000000000 \n+  0.000000000000000   0.000000000000000  -1.000000000000000 \n+  0.000000000000000   0.000000000000000   0.000000000000000 \n+# Symm. op. 5\n+  0.000000000000000   0.000000000000000  -1.000000000000000 \n+ -1.000000000000000   0.000000000000000   0.000000000000000 \n+  0.000000000000000   1.000000000000000   0.000000000000000 \n+  0.000000000000000   0.000000000000000   0.000000000000000 \n+# Symm. op. 6\n+  0.000000000000000  -1.000000000000000   0.000000000000000 \n+  0.000000000000000   0.000000000000000   1.000000000000000 \n+ -1.000000000000000   0.000000000000000   0.000000000000000 \n+  0.000000000000000   0.000000000000000   0.000000000000000 \n+# Symm. op. 7\n+  0.000000000000000   0.000000000000000  -1.000000000000000 \n+  1.000000000000000   0.000000000000000   0.000000000000000 \n+  0.000000000000000  -1.000000000000000   0.000000000000000 \n+  0.000000000000000   0.000000000000000   0.000000000000000 \n+# Symm. op. 8\n+  0.000000000000000   0.000000000000000  -1.000000000000000 \n+  0.000000000000000   1.000000000000000   0.000000000000000 \n+ -1.000000000000000   0.000000000000000   0.000000000000000 \n+  0.000000000000000   0.000000000000000   0.000000000000000 \n+# Symm. op. 9\n+  0.000000000000000  -1.000000000000000   0.000000000000000 \n+ -1.000000000000000   0.000000000000000   0.000000000000000 \n+  0.000000000000000   0.000000000000000   1.000000000000000 \n+  0.000000000000000   0.000000000000000   0.000000000000000 \n+# Symm. op. 10\n+  0.000000000000000  -1.000000000000000   0.000000000000000 \n+  1.000000000000000   0.000000000000000   0.000000000000000 \n+  0.000000000000000   0.000000000000000  -1.000000000000000 \n+  0.000000000000000   0.000000000000000   0.000000000000000 \n+# Symm. op. 11\n+ -1.000000000000000   0.000000000000000   0.00000000000'..b'0000000000000 \n+# Symm. op. 34\n+  0.000000000000000  -1.000000000000000   0.000000000000000 \n+  0.000000000000000   0.000000000000000  -1.000000000000000 \n+ -1.000000000000000   0.000000000000000   0.000000000000000 \n+  0.250000000000000   0.250000000000000   0.250000000000000 \n+# Symm. op. 35\n+  0.000000000000000   0.000000000000000  -1.000000000000000 \n+ -1.000000000000000   0.000000000000000   0.000000000000000 \n+  0.000000000000000  -1.000000000000000   0.000000000000000 \n+  0.250000000000000   0.250000000000000   0.250000000000000 \n+# Symm. op. 36\n+  0.000000000000000   0.000000000000000  -1.000000000000000 \n+  1.000000000000000   0.000000000000000   0.000000000000000 \n+  0.000000000000000   1.000000000000000   0.000000000000000 \n+  0.250000000000000   0.250000000000000   0.250000000000000 \n+# Symm. op. 37\n+  0.000000000000000  -1.000000000000000   0.000000000000000 \n+  0.000000000000000   0.000000000000000   1.000000000000000 \n+  1.000000000000000   0.000000000000000   0.000000000000000 \n+  0.250000000000000   0.250000000000000   0.250000000000000 \n+# Symm. op. 38\n+  0.000000000000000  -1.000000000000000   0.000000000000000 \n+ -1.000000000000000   0.000000000000000   0.000000000000000 \n+  0.000000000000000   0.000000000000000  -1.000000000000000 \n+  0.250000000000000   0.250000000000000   0.250000000000000 \n+# Symm. op. 39\n+  0.000000000000000   1.000000000000000   0.000000000000000 \n+ -1.000000000000000   0.000000000000000   0.000000000000000 \n+  0.000000000000000   0.000000000000000   1.000000000000000 \n+  0.250000000000000   0.250000000000000   0.250000000000000 \n+# Symm. op. 40\n+  1.000000000000000   0.000000000000000   0.000000000000000 \n+  0.000000000000000   0.000000000000000   1.000000000000000 \n+  0.000000000000000  -1.000000000000000   0.000000000000000 \n+  0.250000000000000   0.250000000000000   0.250000000000000 \n+# Symm. op. 41\n+  1.000000000000000   0.000000000000000   0.000000000000000 \n+  0.000000000000000   0.000000000000000  -1.000000000000000 \n+  0.000000000000000   1.000000000000000   0.000000000000000 \n+  0.250000000000000   0.250000000000000   0.250000000000000 \n+# Symm. op. 42\n+  0.000000000000000   0.000000000000000   1.000000000000000 \n+  0.000000000000000   1.000000000000000   0.000000000000000 \n+ -1.000000000000000   0.000000000000000   0.000000000000000 \n+  0.250000000000000   0.250000000000000   0.250000000000000 \n+# Symm. op. 43\n+  0.000000000000000   1.000000000000000   0.000000000000000 \n+  0.000000000000000   0.000000000000000   1.000000000000000 \n+ -1.000000000000000   0.000000000000000   0.000000000000000 \n+  0.250000000000000   0.250000000000000   0.250000000000000 \n+# Symm. op. 44\n+  0.000000000000000   0.000000000000000   1.000000000000000 \n+  1.000000000000000   0.000000000000000   0.000000000000000 \n+  0.000000000000000  -1.000000000000000   0.000000000000000 \n+  0.250000000000000   0.250000000000000   0.250000000000000 \n+# Symm. op. 45\n+  0.000000000000000   1.000000000000000   0.000000000000000 \n+  0.000000000000000   0.000000000000000  -1.000000000000000 \n+  1.000000000000000   0.000000000000000   0.000000000000000 \n+  0.250000000000000   0.250000000000000   0.250000000000000 \n+# Symm. op. 46\n+  0.000000000000000   0.000000000000000   1.000000000000000 \n+ -1.000000000000000   0.000000000000000   0.000000000000000 \n+  0.000000000000000   1.000000000000000   0.000000000000000 \n+  0.250000000000000   0.250000000000000   0.250000000000000 \n+# Symm. op. 47\n+  0.000000000000000   1.000000000000000   0.000000000000000 \n+  1.000000000000000   0.000000000000000   0.000000000000000 \n+  0.000000000000000   0.000000000000000  -1.000000000000000 \n+  0.250000000000000   0.250000000000000   0.250000000000000 \n+# Symm. op. 48\n+  0.000000000000000   0.000000000000000   1.000000000000000 \n+  0.000000000000000  -1.000000000000000   0.000000000000000 \n+  1.000000000000000   0.000000000000000   0.000000000000000 \n+  0.250000000000000   0.250000000000000   0.250000000000000 \n+%ENDBLOCK SYMMETRY_OPS\n'