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

diff test-data/ethyleneMu_opt.xyz @ 0:16ef6bc73b17 draft

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planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_nq commit 4f06b404d8b7fb83995f3052faa7e2ec7811f507
author muon-spectroscopy-computational-project
date Fri, 03 Feb 2023 15:39:49 +0000
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--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/ethyleneMu_opt.xyz	Fri Feb 03 15:39:49 2023 +0000
@@ -0,0 +1,9 @@
+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