Mercurial > repos > muon-spectroscopy-computational-project > pm_nq
view test-data/ethyleneMu_opt.xyz @ 0:16ef6bc73b17 draft
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_nq commit 4f06b404d8b7fb83995f3052faa7e2ec7811f507
author | muon-spectroscopy-computational-project |
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date | Fri, 03 Feb 2023 15:39:49 +0000 |
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7 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