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

comparison test-data/allpos.xyz @ 2:8e5dbded3070 draft default tip

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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
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1:150301c057b0 2:8e5dbded3070
1 24
2 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"
3 Si 0.00000000 0.00000000 0.00000000 0.00000000 NULL 28.08500000 Si
4 Si -0.00000000 2.73769086 2.73769086 0.00000000 NULL 28.08500000 Si
5 Si 1.36884543 1.36884543 1.36884543 0.00000000 NULL 28.08500000 Si
6 Si 2.73769086 0.00000000 2.73769086 0.00000000 NULL 28.08500000 Si
7 Si 1.36884543 4.10653628 4.10653628 0.00000000 NULL 28.08500000 Si
8 Si 4.10653628 1.36884543 4.10653628 0.00000000 NULL 28.08500000 Si
9 Si 4.10653628 4.10653628 1.36884543 0.00000000 NULL 28.08500000 Si
10 Si 2.73769086 2.73769086 -0.00000000 0.00000000 NULL 28.08500000 Si
11 H 3.12515243 3.04179871 2.99423600 0.00000000 0.11342893 H:mu
12 H 4.17004836 2.68523378 3.91920412 0.00000000 0.11342893 H:mu
13 H 2.89619003 3.05587786 1.06947402 0.00000000 0.11342893 H:mu
14 H 2.49935677 2.73873164 5.01178210 0.00000000 0.11342893 H:mu
15 H 1.85638414 1.30564543 0.68430012 0.00000000 0.11342893 H:mu
16 H 0.71010028 1.66354263 1.36614343 0.00000000 0.11342893 H:mu
17 H 2.92680506 4.55495797 3.17379562 0.00000000 0.11342893 H:mu
18 H 4.04155613 2.28597057 2.35778713 0.00000000 0.11342893 H:mu
19 H 2.15377218 1.68584529 2.71235746 0.00000000 0.11342893 H:mu
20 H 3.36924728 0.88132020 2.64112709 0.00000000 0.11342893 H:mu
21 H 4.63118531 3.83027598 4.64047037 0.00000000 0.11342893 H:mu
22 H 2.82873101 1.96391263 1.69728627 0.00000000 0.11342893 H:mu
23 H 2.17662455 2.14429680 3.91215608 0.00000000 0.11342893 H:mu
24 H 1.80584952 2.88296106 2.74675920 0.00000000 0.11342893 H:mu
25 H 1.40330495 0.55998017 1.52252130 0.00000000 0.11342893 H:mu
26 H 3.25104718 3.56587562 4.15722314 0.00000000 0.11342893 H:mu