Mercurial > repos > muon-spectroscopy-computational-project > pm_asephonons
changeset 0:4bc5e66259ca draft
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_asephonons commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
| author | muon-spectroscopy-computational-project |
|---|---|
| date | Thu, 25 Aug 2022 16:17:41 +0000 |
| parents | |
| children | 641fda3dfb62 |
| files | pm_asephonons.xml test-data/Si.cell test-data/Si.cif test-data/Si.extxyz test-data/Si.xyz test-data/test_out.txt |
| diffstat | 6 files changed, 1492 insertions(+), 0 deletions(-) [+] |
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--- /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>
--- /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 +
--- /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
--- /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
--- /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
--- /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