Mercurial > repos > muon-spectroscopy-computational-project > pm_nq

annotate 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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16ef6bc73b17 planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_nq commit 4f06b404d8b7fb83995f3052faa7e2ec7811f507
muon-spectroscopy-computational-project
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1 7
16ef6bc73b17 planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_nq commit 4f06b404d8b7fb83995f3052faa7e2ec7811f507
muon-spectroscopy-computational-project
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2 Properties=species:S:1:pos:R:3:forces:R:3:charge:R:1 energy=-142.22711452331797 pbc="F F F"
16ef6bc73b17 planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_nq commit 4f06b404d8b7fb83995f3052faa7e2ec7811f507
muon-spectroscopy-computational-project
parents:
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3 C 0.23277597 -0.00000000 0.69727665 0.03325514 0.00000000 0.03920831 -0.15665483
16ef6bc73b17 planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_nq commit 4f06b404d8b7fb83995f3052faa7e2ec7811f507
muon-spectroscopy-computational-project
parents:
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4 C -0.07913384 0.00000000 -0.73538585 0.03264532 -0.00000000 0.01286867 -0.28286591
16ef6bc73b17 planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_nq commit 4f06b404d8b7fb83995f3052faa7e2ec7811f507
muon-spectroscopy-computational-project
parents:
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5 H -0.15520531 0.88835739 1.20202730 -0.01279691 -0.00215511 -0.00129848 0.07359524
16ef6bc73b17 planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_nq commit 4f06b404d8b7fb83995f3052faa7e2ec7811f507
muon-spectroscopy-computational-project
parents:
diff changeset
6 H -0.15520531 -0.88835739 1.20202730 -0.01279691 0.00215511 -0.00129848 0.07359524
16ef6bc73b17 planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_nq commit 4f06b404d8b7fb83995f3052faa7e2ec7811f507
muon-spectroscopy-computational-project
parents:
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7 H -0.08303631 0.92873166 -1.29389186 -0.00112412 0.00267043 0.00211906 0.10320936
16ef6bc73b17 planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_nq commit 4f06b404d8b7fb83995f3052faa7e2ec7811f507
muon-spectroscopy-computational-project
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8 H -0.08303631 -0.92873166 -1.29389186 -0.00112412 -0.00267043 0.00211906 0.10320936
16ef6bc73b17 planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_nq commit 4f06b404d8b7fb83995f3052faa7e2ec7811f507
muon-spectroscopy-computational-project
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9 H 1.32284112 -0.00000000 0.88931832 -0.03805839 -0.00000000 -0.05371812 0.08591154