Mercurial > repos > muon-spectroscopy-computational-project > pm_muairss_write
diff test-data/allpos.xyz @ 2:8e5dbded3070 draft default tip
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_muairss_write commit 4f06b404d8b7fb83995f3052faa7e2ec7811f507
| author | muon-spectroscopy-computational-project |
|---|---|
| date | Fri, 03 Feb 2023 15:39:39 +0000 |
| parents | |
| children |
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--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/allpos.xyz Fri Feb 03 15:39:39 2023 +0000 @@ -0,0 +1,26 @@ +24 +Lattice="5.47538171155659 5.3076732197316e-36 -1.31324260787022e-35 5.3076732197316e-36 5.47538171155659 3.13104997179767e-36 -1.31324260787022e-35 3.13104997179767e-36 5.47538171155659" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:castep_labels:S:1:masses:R:1:castep_custom_species:S:1 pbc="T T T" +Si 0.00000000 0.00000000 0.00000000 0.00000000 NULL 28.08500000 Si +Si -0.00000000 2.73769086 2.73769086 0.00000000 NULL 28.08500000 Si +Si 1.36884543 1.36884543 1.36884543 0.00000000 NULL 28.08500000 Si +Si 2.73769086 0.00000000 2.73769086 0.00000000 NULL 28.08500000 Si +Si 1.36884543 4.10653628 4.10653628 0.00000000 NULL 28.08500000 Si +Si 4.10653628 1.36884543 4.10653628 0.00000000 NULL 28.08500000 Si +Si 4.10653628 4.10653628 1.36884543 0.00000000 NULL 28.08500000 Si +Si 2.73769086 2.73769086 -0.00000000 0.00000000 NULL 28.08500000 Si +H 3.12515243 3.04179871 2.99423600 0.00000000 0.11342893 H:mu +H 4.17004836 2.68523378 3.91920412 0.00000000 0.11342893 H:mu +H 2.89619003 3.05587786 1.06947402 0.00000000 0.11342893 H:mu +H 2.49935677 2.73873164 5.01178210 0.00000000 0.11342893 H:mu +H 1.85638414 1.30564543 0.68430012 0.00000000 0.11342893 H:mu +H 0.71010028 1.66354263 1.36614343 0.00000000 0.11342893 H:mu +H 2.92680506 4.55495797 3.17379562 0.00000000 0.11342893 H:mu +H 4.04155613 2.28597057 2.35778713 0.00000000 0.11342893 H:mu +H 2.15377218 1.68584529 2.71235746 0.00000000 0.11342893 H:mu +H 3.36924728 0.88132020 2.64112709 0.00000000 0.11342893 H:mu +H 4.63118531 3.83027598 4.64047037 0.00000000 0.11342893 H:mu +H 2.82873101 1.96391263 1.69728627 0.00000000 0.11342893 H:mu +H 2.17662455 2.14429680 3.91215608 0.00000000 0.11342893 H:mu +H 1.80584952 2.88296106 2.74675920 0.00000000 0.11342893 H:mu +H 1.40330495 0.55998017 1.52252130 0.00000000 0.11342893 H:mu +H 3.25104718 3.56587562 4.15722314 0.00000000 0.11342893 H:mu