annotate 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

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