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view test-data/ethyleneMu_opt.xyz @ 1:f08b8c705e74 draft

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planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_nq commit 70a4d37ecdf5d586703cfc509922311e95d3205c
author muon-spectroscopy-computational-project
date Tue, 18 Jul 2023 13:26:57 +0000
parents 16ef6bc73b17
children
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Properties=species:S:1:pos:R:3:forces:R:3:charge:R:1 energy=-142.22711452331797 pbc="F F F"
C        0.23277597      -0.00000000       0.69727665       0.03325514       0.00000000       0.03920831      -0.15665483
C       -0.07913384       0.00000000      -0.73538585       0.03264532      -0.00000000       0.01286867      -0.28286591
H       -0.15520531       0.88835739       1.20202730      -0.01279691      -0.00215511      -0.00129848       0.07359524
H       -0.15520531      -0.88835739       1.20202730      -0.01279691       0.00215511      -0.00129848       0.07359524
H       -0.08303631       0.92873166      -1.29389186      -0.00112412       0.00267043       0.00211906       0.10320936
H       -0.08303631      -0.92873166      -1.29389186      -0.00112412      -0.00267043       0.00211906       0.10320936
H        1.32284112      -0.00000000       0.88931832      -0.03805839      -0.00000000      -0.05371812       0.08591154