# HG changeset patch
# User muon-spectroscopy-computational-project
# Date 1661444261 0
# Node ID 4bc5e66259ca031e38f940ce2dcb7a3b4172849f

planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_asephonons commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4

diff -r 000000000000 -r 4bc5e66259ca pm_asephonons.xml
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/pm_asephonons.xml	Thu Aug 25 16:17:41 2022 +0000
@@ -0,0 +1,149 @@
+<tool id="pm_asephonons" name="PyMuonSuite Phonons" version="0.1.1" python_template_version="3.5" profile="22.01">
+    <description>calculate phonons using ASE and DFTB+</description>
+    <macros>
+        <!-- citation should be updated with every underlying tool version -->
+        <!-- typical fields to update are version, month, year, and doi -->
+        <token name="@PYMUONSUITE_CITATION@">
+            @software{pymuon-suite,
+                author = {Sturniolo, Simone and Liborio, Leandro and Chadwick, Eli and Murgatroyd, Laura and Laverack, Adam and {Muon Spectroscopy Computational Project}},
+                license = {GPL-3.0},
+                title = {{pymuon-suite}},
+                url = {https://github.com/muon-spectroscopy-computational-project/pymuon-suite},
+                version = {v0.2.1},
+                month = {2},
+                year = {2022},
+                doi = {}
+            }
+        </token>
+    </macros>
+    <creator>
+        <person givenName="Jyothish" familyName="Thomas" identifier="https://orcid.org/0000-0003-4724-6924"/>
+        <person givenName="Eli" familyName="Chadwick" url="https://github.com/elichad" identifier="https://orcid.org/0000-0002-0035-6475"/>
+        <organization url="https://muon-spectroscopy-computational-project.github.io/index.html" name="The Muon Spectroscopy Computational Project"/>
+    </creator>
+    <requirements>
+        <!-- note versioning is different due to multiple dependencies -->
+        <requirement type="package" version="0.2.1">pymuonsuite</requirement>
+        <requirement type="package" version="21.2">dftbplus</requirement>
+        <requirement type="package" version="1.22.4">numpy</requirement> <!-- pinned due to numpy/ASE/DFTB+ incompatibility https://github.com/dftbplus/dftbplus/issues/1064 -->
+        <requirement type="package" version="3.0">zip</requirement>
+    </requirements>
+    <command detect_errors="exit_code"><![CDATA[
+        structure_name_internal="input_structure.$structure.ext" &&
+        touch pho_params.yaml &&
+        ([[ ! -z "$name" ]] && printf "name: $name \n">>pho_params.yaml || ( >&2 echo "name empty" && exit 2)) &&
+        ([[ ! -z "$phonon_kpoint_grid" ]] && ( printf "phonon_kpoint_grid: $phonon_kpoint_grid \n" | sed "s/__ob__/[/g" | sed "s/__cb__/]/g" )>>pho_params.yaml || ( >&2 echo "phonon_kpoint_grid empty" && exit 2)) &&
+        ([[ ! -z "$kpoint_grid" ]] && ( printf "kpoint_grid: $kpoint_grid \n" | sed "s/__ob__/[/g" | sed "s/__cb__/]/g" )>>pho_params.yaml || ( >&2 echo "kpoint_grid empty" && exit 2)) &&
+        ([[ ! -z "$force_tol" ]] && printf "force_tol: $force_tol \n">>pho_params.yaml || ( >&2 echo "force_tol empty" && exit 2)) &&
+        ([[ ! -z "$dftb_set" ]] && printf "dftb_set: $dftb_set \n">>pho_params.yaml || ( >&2 echo "dftb_set empty" && exit 2)) &&
+        ([[ ! -z "$pbc" ]] && printf "pbc: $pbc \n">>pho_params.yaml || ( >&2 echo "pbc empty" && exit 2)) &&
+        printf "force_clean: false \n">>pho_params.yaml &&
+        ln -s $structure \$structure_name_internal &&
+        cat pho_params.yaml &&
+        pm-asephonons \$structure_name_internal pho_params.yaml ; err=\$? &&
+        echo "Asephonons output:" &&
+        cat asephonons.out &&
+        if [ \$err != 0 ] ; then echo "errored" && exit 24 ; fi &&
+        ln -s "${name}_phonons.txt" phonon_report.txt &&
+        zip -r out_zip.zip $name "${name}_phonons.txt" asephonons.out band.out pho_params.yaml
+    ]]></command>
+    <inputs>
+        <param type="data" name="structure" label="Structure file" format="cell" help="The structure to generate the phonon report from. Accepted file types: cell."/>
+        <param type="text" name="name" label="Structure name" help="Name of the structure." value="struct"/>
+        <param type="text" name="phonon_kpoint_grid" label="Phonon k-points" value="[1, 1, 1]"/>
+        <param type="text" name="kpoint_grid" label="K-points used for DFTB+ calculation" value="[1, 1, 1]"/>
+        <param type="float" name="force_tol" label="Force tolerance for optimisation" value="0.01"/>
+        <param type="select" name="dftb_set" label="DFTB set to use" value="3ob-3-1">
+            <option value="3ob-3-1">3ob-3-1</option>
+            <option value="pbc-0-3">pbc-0-3</option>
+        </param>
+        <param type="boolean" name="pbc" label="Use periodic boundary conditions" help="Whether to turn on periodic boundary conditions in DFTB+." value="true"/>
+    </inputs>
+    <outputs>
+        <data label="phonons outputs of $structure.name" name="phonon_outputs" format="zip" from_work_dir="out_zip.zip"/>
+        <data label="phonon report for $structure.name" name="phonon_report" format="txt" from_work_dir="phonon_report.txt"/>
+    </outputs>
+    <tests>
+        <test>
+            <param name="structure" value="Si.cell" ftype="cell"/>
+            <param name="name" value="Si"/>
+            <param name="dftb_set" value="pbc-0-3"/>
+            <output name="phonon_report" file="test_out.txt" ftype="txt" compare="re_match">
+                <assert_contents>
+                    <has_size value="8155" delta="20"/>
+                </assert_contents>
+            </output>
+        </test>
+        <test>
+            <param name="structure" value="Si.cif" ftype="cif"/>
+            <param name="name" value="Si"/>
+            <param name="dftb_set" value="pbc-0-3"/>
+            <output name="phonon_report" file="test_out.txt" ftype="txt" compare="re_match">
+                <assert_contents>
+                    <has_size value="8155" delta="20"/>
+                </assert_contents>
+            </output>
+        </test>
+        <test>
+            <param name="structure" value="Si.xyz" ftype="xyz"/>
+            <param name="name" value="Si"/>
+            <param name="dftb_set" value="pbc-0-3"/>
+            <output name="phonon_report" file="test_out.txt" ftype="txt" compare="re_match">
+                <assert_contents>
+                    <has_size value="8155" delta="20"/>
+                </assert_contents>
+            </output>
+        </test>
+        <test>
+            <param name="structure" value="Si.extxyz" ftype="extxyz"/>
+            <param name="name" value="Si"/>
+            <param name="dftb_set" value="pbc-0-3"/>
+            <output name="phonon_report" file="test_out.txt" ftype="txt" compare="re_match">
+                <assert_contents>
+                    <has_size value="8155" delta="20"/>
+                </assert_contents>
+            </output>
+        </test>
+    </tests>
+    <help><![CDATA[
+        usage: pm-asephonons structure params
+
+        Given an input structure, this tool generates a phonon report for that structure using the parameters provided.
+
+    ]]></help>
+    <citations>
+        <citation type="bibtex">
+            @PYMUONSUITE_CITATION@
+        </citation>
+        <citation type="bibtex">
+            @article{doi:10.1063/1.5085197,
+                author = {Sturniolo,Simone  and Liborio,Leandro  and Jackson,Samuel },
+                title = {Comparison between density functional theory and density functional tight binding approaches for finding the muon stopping site in organic molecular crystals},
+                journal = {The Journal of Chemical Physics},
+                volume = {150},
+                number = {15},
+                pages = {154301},
+                year = {2019},
+                doi = {10.1063/1.5085197},
+                URL = {
+                        https://doi.org/10.1063/1.5085197
+                },
+                eprint = {
+                        https://doi.org/10.1063/1.5085197
+                }
+            }
+        </citation>
+        <citation type="bibtex">
+            @article{larsen2017atomic,
+                title={The atomic simulation environment—a Python library for working with atoms},
+                author={Larsen, Ask Hjorth and Mortensen, Jens J{\o}rgen and Blomqvist, Jakob and Castelli, Ivano E and Christensen, Rune and Du{\l}ak, Marcin and Friis, Jesper and Groves, Michael N and Hammer, Bj{\o}rk and Hargus, Cory and others},
+                journal={Journal of Physics: Condensed Matter},
+                volume={29},
+                number={27},
+                pages={273002},
+                year={2017},
+                publisher={IOP Publishing}
+            }
+        </citation>
+    </citations>
+</tool>
diff -r 000000000000 -r 4bc5e66259ca test-data/Si.cell
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/Si.cell	Thu Aug 25 16:17:41 2022 +0000
@@ -0,0 +1,1000 @@
+# 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
+
+FIX_COM : true
+
+%BLOCK species_pot
+   Si      3|1.8|5|6|7|30:31:32
+%ENDBLOCK species_pot
+
+SYMMETRY_TOL :     0.001000
+
+%BLOCK symmetry_ops
+# Symm. op. 1       E
+          1.000000000000000       0.000000000000000       0.000000000000000
+          0.000000000000000       1.000000000000000       0.000000000000000
+          0.000000000000000       0.000000000000000       1.000000000000000
+          0.000000000000000       0.000000000000000       0.000000000000000
+# 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
+
diff -r 000000000000 -r 4bc5e66259ca test-data/Si.cif
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/Si.cif	Thu Aug 25 16:17:41 2022 +0000
@@ -0,0 +1,33 @@
+data_image0
+_chemical_formula_structural       Si8
+_chemical_formula_sum              "Si8"
+_cell_length_a       5.47545
+_cell_length_b       5.47545
+_cell_length_c       5.47545
+_cell_angle_alpha    90
+_cell_angle_beta     90
+_cell_angle_gamma    90
+
+_space_group_name_H-M_alt    "P 1"
+_space_group_IT_number       1
+
+loop_
+  _space_group_symop_operation_xyz
+  'x, y, z'
+
+loop_
+  _atom_site_type_symbol
+  _atom_site_label
+  _atom_site_symmetry_multiplicity
+  _atom_site_fract_x
+  _atom_site_fract_y
+  _atom_site_fract_z
+  _atom_site_occupancy
+  Si  Si1       1.0  0.00000  0.00000  0.00000  1.0000
+  Si  Si2       1.0  0.75000  0.75000  0.25000  1.0000
+  Si  Si3       1.0  0.50000  0.00000  0.50000  1.0000
+  Si  Si4       1.0  0.75000  0.25000  0.75000  1.0000
+  Si  Si5       1.0  0.00000  0.50000  0.50000  1.0000
+  Si  Si6       1.0  0.25000  0.25000  0.25000  1.0000
+  Si  Si7       1.0  0.25000  0.75000  0.75000  1.0000
+  Si  Si8       1.0  0.50000  0.50000  0.00000  1.0000
diff -r 000000000000 -r 4bc5e66259ca test-data/Si.extxyz
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/Si.extxyz	Thu Aug 25 16:17:41 2022 +0000
@@ -0,0 +1,10 @@
+8
+Lattice="5.47545112629462 4.96819156878786e-36 1.10608096941637e-36 4.96819156878786e-36 5.47545112629462 -3.12695835139248e-36 1.10608096941637e-36 -3.12695835139248e-36 5.47545112629462" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:castep_labels:S:1 pbc="T T T"
+Si       0.00000000       0.00000000       0.00000000       0.00000000 NULL
+Si       4.10658834       4.10658834       1.36886278       0.00000000 NULL
+Si       2.73772556       0.00000000       2.73772556       0.00000000 NULL
+Si       4.10658834       1.36886278       4.10658834       0.00000000 NULL
+Si       0.00000000       2.73772556       2.73772556       0.00000000 NULL
+Si       1.36886278       1.36886278       1.36886278       0.00000000 NULL
+Si       1.36886278       4.10658834       4.10658834       0.00000000 NULL
+Si       2.73772556       2.73772556      -0.00000000       0.00000000 NULL
diff -r 000000000000 -r 4bc5e66259ca test-data/Si.xyz
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/Si.xyz	Thu Aug 25 16:17:41 2022 +0000
@@ -0,0 +1,10 @@
+8
+Generated by cif2cell 2.0.0.  :  Kitano, A. et al., Physical Review, Serie 3. B - Condensed Matter (18,1978-) 64, 0452061-0452069 (2001).
+Si    0.000000000000000   0.000000000000000   0.000000000000000
+Si    4.035750000000000   4.035750000000000   1.345250000000000
+Si    2.690500000000000   0.000000000000000   2.690500000000000
+Si    4.035750000000000   1.345250000000000   4.035750000000000
+Si    0.000000000000000   2.690500000000000   2.690500000000000
+Si    1.345250000000000   1.345250000000000   1.345250000000000
+Si    1.345250000000000   4.035750000000000   4.035750000000000
+Si    2.690500000000000   2.690500000000000   0.000000000000000
diff -r 000000000000 -r 4bc5e66259ca test-data/test_out.txt
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/test_out.txt	Thu Aug 25 16:17:41 2022 +0000
@@ -0,0 +1,290 @@
+
+    \*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*
+    \|                          \|
+    \|       PYMUON-SUITE       \|
+    \|    ASE Phonons report    \|
+    \|                          \|
+    \*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*
+
+    Name: Si
+    Date: \d{4}-\d{2}-\d{2} \d{2}:\d{2}:\d{2}.\d{6}
+    Structure file: input_structure.(cell|cif|xyz|extxyz)
+    Parameter file: pho_params.yaml
+
+    \*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*
+
+    K-point Path:
+	\[0. 0. 0.\]
+
+
+------------------
+
+K-point 1: \[0. 0. 0.\]
+
+	Frequencies \(cm\^-1\):
+	1\t-?\d+\.\d+(e[+-]?\d+)?
+	2\t-?\d+\.\d+(e[+-]?\d+)?
+	3\t-?\d+\.\d+(e[+-]?\d+)?
+	4\t-?\d+\.\d+(e[+-]?\d+)?
+	5\t-?\d+\.\d+(e[+-]?\d+)?
+	6\t-?\d+\.\d+(e[+-]?\d+)?
+	7\t-?\d+\.\d+(e[+-]?\d+)?
+	8\t-?\d+\.\d+(e[+-]?\d+)?
+	9\t-?\d+\.\d+(e[+-]?\d+)?
+	10\t-?\d+\.\d+(e[+-]?\d+)?
+	11\t-?\d+\.\d+(e[+-]?\d+)?
+	12\t-?\d+\.\d+(e[+-]?\d+)?
+	13\t-?\d+\.\d+(e[+-]?\d+)?
+	14\t-?\d+\.\d+(e[+-]?\d+)?
+	15\t-?\d+\.\d+(e[+-]?\d+)?
+	16\t-?\d+\.\d+(e[+-]?\d+)?
+	17\t-?\d+\.\d+(e[+-]?\d+)?
+	18\t-?\d+\.\d+(e[+-]?\d+)?
+	19\t-?\d+\.\d+(e[+-]?\d+)?
+	20\t-?\d+\.\d+(e[+-]?\d+)?
+	21\t-?\d+\.\d+(e[+-]?\d+)?
+	22\t-?\d+\.\d+(e[+-]?\d+)?
+	23\t-?\d+\.\d+(e[+-]?\d+)?
+	24\t-?\d+\.\d+(e[+-]?\d+)?
+
+	Displacements:
+		Mode 1:
+		Atom x			 y			 z
+		1(\t[- ]\d+\.\d+){3}
+		2(\t[- ]\d+\.\d+){3}
+		3(\t[- ]\d+\.\d+){3}
+		4(\t[- ]\d+\.\d+){3}
+		5(\t[- ]\d+\.\d+){3}
+		6(\t[- ]\d+\.\d+){3}
+		7(\t[- ]\d+\.\d+){3}
+		8(\t[- ]\d+\.\d+){3}
+		Mode 2:
+		Atom x			 y			 z
+		1(\t[- ]\d+\.\d+){3}
+		2(\t[- ]\d+\.\d+){3}
+		3(\t[- ]\d+\.\d+){3}
+		4(\t[- ]\d+\.\d+){3}
+		5(\t[- ]\d+\.\d+){3}
+		6(\t[- ]\d+\.\d+){3}
+		7(\t[- ]\d+\.\d+){3}
+		8(\t[- ]\d+\.\d+){3}
+		Mode 3:
+		Atom x			 y			 z
+		1(\t[- ]\d+\.\d+){3}
+		2(\t[- ]\d+\.\d+){3}
+		3(\t[- ]\d+\.\d+){3}
+		4(\t[- ]\d+\.\d+){3}
+		5(\t[- ]\d+\.\d+){3}
+		6(\t[- ]\d+\.\d+){3}
+		7(\t[- ]\d+\.\d+){3}
+		8(\t[- ]\d+\.\d+){3}
+		Mode 4:
+		Atom x			 y			 z
+		1(\t[- ]\d+\.\d+){3}
+		2(\t[- ]\d+\.\d+){3}
+		3(\t[- ]\d+\.\d+){3}
+		4(\t[- ]\d+\.\d+){3}
+		5(\t[- ]\d+\.\d+){3}
+		6(\t[- ]\d+\.\d+){3}
+		7(\t[- ]\d+\.\d+){3}
+		8(\t[- ]\d+\.\d+){3}
+		Mode 5:
+		Atom x			 y			 z
+		1(\t[- ]\d+\.\d+){3}
+		2(\t[- ]\d+\.\d+){3}
+		3(\t[- ]\d+\.\d+){3}
+		4(\t[- ]\d+\.\d+){3}
+		5(\t[- ]\d+\.\d+){3}
+		6(\t[- ]\d+\.\d+){3}
+		7(\t[- ]\d+\.\d+){3}
+		8(\t[- ]\d+\.\d+){3}
+		Mode 6:
+		Atom x			 y			 z
+		1(\t[- ]\d+\.\d+){3}
+		2(\t[- ]\d+\.\d+){3}
+		3(\t[- ]\d+\.\d+){3}
+		4(\t[- ]\d+\.\d+){3}
+		5(\t[- ]\d+\.\d+){3}
+		6(\t[- ]\d+\.\d+){3}
+		7(\t[- ]\d+\.\d+){3}
+		8(\t[- ]\d+\.\d+){3}
+		Mode 7:
+		Atom x			 y			 z
+		1(\t[- ]\d+\.\d+){3}
+		2(\t[- ]\d+\.\d+){3}
+		3(\t[- ]\d+\.\d+){3}
+		4(\t[- ]\d+\.\d+){3}
+		5(\t[- ]\d+\.\d+){3}
+		6(\t[- ]\d+\.\d+){3}
+		7(\t[- ]\d+\.\d+){3}
+		8(\t[- ]\d+\.\d+){3}
+		Mode 8:
+		Atom x			 y			 z
+		1(\t[- ]\d+\.\d+){3}
+		2(\t[- ]\d+\.\d+){3}
+		3(\t[- ]\d+\.\d+){3}
+		4(\t[- ]\d+\.\d+){3}
+		5(\t[- ]\d+\.\d+){3}
+		6(\t[- ]\d+\.\d+){3}
+		7(\t[- ]\d+\.\d+){3}
+		8(\t[- ]\d+\.\d+){3}
+		Mode 9:
+		Atom x			 y			 z
+		1(\t[- ]\d+\.\d+){3}
+		2(\t[- ]\d+\.\d+){3}
+		3(\t[- ]\d+\.\d+){3}
+		4(\t[- ]\d+\.\d+){3}
+		5(\t[- ]\d+\.\d+){3}
+		6(\t[- ]\d+\.\d+){3}
+		7(\t[- ]\d+\.\d+){3}
+		8(\t[- ]\d+\.\d+){3}
+		Mode 10:
+		Atom x			 y			 z
+		1(\t[- ]\d+\.\d+){3}
+		2(\t[- ]\d+\.\d+){3}
+		3(\t[- ]\d+\.\d+){3}
+		4(\t[- ]\d+\.\d+){3}
+		5(\t[- ]\d+\.\d+){3}
+		6(\t[- ]\d+\.\d+){3}
+		7(\t[- ]\d+\.\d+){3}
+		8(\t[- ]\d+\.\d+){3}
+		Mode 11:
+		Atom x			 y			 z
+		1(\t[- ]\d+\.\d+){3}
+		2(\t[- ]\d+\.\d+){3}
+		3(\t[- ]\d+\.\d+){3}
+		4(\t[- ]\d+\.\d+){3}
+		5(\t[- ]\d+\.\d+){3}
+		6(\t[- ]\d+\.\d+){3}
+		7(\t[- ]\d+\.\d+){3}
+		8(\t[- ]\d+\.\d+){3}
+		Mode 12:
+		Atom x			 y			 z
+		1(\t[- ]\d+\.\d+){3}
+		2(\t[- ]\d+\.\d+){3}
+		3(\t[- ]\d+\.\d+){3}
+		4(\t[- ]\d+\.\d+){3}
+		5(\t[- ]\d+\.\d+){3}
+		6(\t[- ]\d+\.\d+){3}
+		7(\t[- ]\d+\.\d+){3}
+		8(\t[- ]\d+\.\d+){3}
+		Mode 13:
+		Atom x			 y			 z
+		1(\t[- ]\d+\.\d+){3}
+		2(\t[- ]\d+\.\d+){3}
+		3(\t[- ]\d+\.\d+){3}
+		4(\t[- ]\d+\.\d+){3}
+		5(\t[- ]\d+\.\d+){3}
+		6(\t[- ]\d+\.\d+){3}
+		7(\t[- ]\d+\.\d+){3}
+		8(\t[- ]\d+\.\d+){3}
+		Mode 14:
+		Atom x			 y			 z
+		1(\t[- ]\d+\.\d+){3}
+		2(\t[- ]\d+\.\d+){3}
+		3(\t[- ]\d+\.\d+){3}
+		4(\t[- ]\d+\.\d+){3}
+		5(\t[- ]\d+\.\d+){3}
+		6(\t[- ]\d+\.\d+){3}
+		7(\t[- ]\d+\.\d+){3}
+		8(\t[- ]\d+\.\d+){3}
+		Mode 15:
+		Atom x			 y			 z
+		1(\t[- ]\d+\.\d+){3}
+		2(\t[- ]\d+\.\d+){3}
+		3(\t[- ]\d+\.\d+){3}
+		4(\t[- ]\d+\.\d+){3}
+		5(\t[- ]\d+\.\d+){3}
+		6(\t[- ]\d+\.\d+){3}
+		7(\t[- ]\d+\.\d+){3}
+		8(\t[- ]\d+\.\d+){3}
+		Mode 16:
+		Atom x			 y			 z
+		1(\t[- ]\d+\.\d+){3}
+		2(\t[- ]\d+\.\d+){3}
+		3(\t[- ]\d+\.\d+){3}
+		4(\t[- ]\d+\.\d+){3}
+		5(\t[- ]\d+\.\d+){3}
+		6(\t[- ]\d+\.\d+){3}
+		7(\t[- ]\d+\.\d+){3}
+		8(\t[- ]\d+\.\d+){3}
+		Mode 17:
+		Atom x			 y			 z
+		1(\t[- ]\d+\.\d+){3}
+		2(\t[- ]\d+\.\d+){3}
+		3(\t[- ]\d+\.\d+){3}
+		4(\t[- ]\d+\.\d+){3}
+		5(\t[- ]\d+\.\d+){3}
+		6(\t[- ]\d+\.\d+){3}
+		7(\t[- ]\d+\.\d+){3}
+		8(\t[- ]\d+\.\d+){3}
+		Mode 18:
+		Atom x			 y			 z
+		1(\t[- ]\d+\.\d+){3}
+		2(\t[- ]\d+\.\d+){3}
+		3(\t[- ]\d+\.\d+){3}
+		4(\t[- ]\d+\.\d+){3}
+		5(\t[- ]\d+\.\d+){3}
+		6(\t[- ]\d+\.\d+){3}
+		7(\t[- ]\d+\.\d+){3}
+		8(\t[- ]\d+\.\d+){3}
+		Mode 19:
+		Atom x			 y			 z
+		1(\t[- ]\d+\.\d+){3}
+		2(\t[- ]\d+\.\d+){3}
+		3(\t[- ]\d+\.\d+){3}
+		4(\t[- ]\d+\.\d+){3}
+		5(\t[- ]\d+\.\d+){3}
+		6(\t[- ]\d+\.\d+){3}
+		7(\t[- ]\d+\.\d+){3}
+		8(\t[- ]\d+\.\d+){3}
+		Mode 20:
+		Atom x			 y			 z
+		1(\t[- ]\d+\.\d+){3}
+		2(\t[- ]\d+\.\d+){3}
+		3(\t[- ]\d+\.\d+){3}
+		4(\t[- ]\d+\.\d+){3}
+		5(\t[- ]\d+\.\d+){3}
+		6(\t[- ]\d+\.\d+){3}
+		7(\t[- ]\d+\.\d+){3}
+		8(\t[- ]\d+\.\d+){3}
+		Mode 21:
+		Atom x			 y			 z
+		1(\t[- ]\d+\.\d+){3}
+		2(\t[- ]\d+\.\d+){3}
+		3(\t[- ]\d+\.\d+){3}
+		4(\t[- ]\d+\.\d+){3}
+		5(\t[- ]\d+\.\d+){3}
+		6(\t[- ]\d+\.\d+){3}
+		7(\t[- ]\d+\.\d+){3}
+		8(\t[- ]\d+\.\d+){3}
+		Mode 22:
+		Atom x			 y			 z
+		1(\t[- ]\d+\.\d+){3}
+		2(\t[- ]\d+\.\d+){3}
+		3(\t[- ]\d+\.\d+){3}
+		4(\t[- ]\d+\.\d+){3}
+		5(\t[- ]\d+\.\d+){3}
+		6(\t[- ]\d+\.\d+){3}
+		7(\t[- ]\d+\.\d+){3}
+		8(\t[- ]\d+\.\d+){3}
+		Mode 23:
+		Atom x			 y			 z
+		1(\t[- ]\d+\.\d+){3}
+		2(\t[- ]\d+\.\d+){3}
+		3(\t[- ]\d+\.\d+){3}
+		4(\t[- ]\d+\.\d+){3}
+		5(\t[- ]\d+\.\d+){3}
+		6(\t[- ]\d+\.\d+){3}
+		7(\t[- ]\d+\.\d+){3}
+		8(\t[- ]\d+\.\d+){3}
+		Mode 24:
+		Atom x			 y			 z
+		1(\t[- ]\d+\.\d+){3}
+		2(\t[- ]\d+\.\d+){3}
+		3(\t[- ]\d+\.\d+){3}
+		4(\t[- ]\d+\.\d+){3}
+		5(\t[- ]\d+\.\d+){3}
+		6(\t[- ]\d+\.\d+){3}
+		7(\t[- ]\d+\.\d+){3}
+		8(\t[- ]\d+\.\d+){3}
\ No newline at end of file