annotate test-data/allpos.xyz @ 6:da177c1ec3b4 draft default tip

planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit 389608650050596b28bc0c055de9f98c513a6f65

24
Lattice="5.47545112629462 4.96819156878786e-36 1.10608096941637e-36 4.96819156878786e-36 5.47545112629462 -3.12695835139248e-36 1.10608096941637e-36 -3.12695835139248e-36 5.47545112629462" 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       4.10658834       4.10658834       1.36886278       0.00000000 NULL      28.08500000 Si
Si       2.73772556       0.00000000       2.73772556       0.00000000 NULL      28.08500000 Si
Si       4.10658834       1.36886278       4.10658834       0.00000000 NULL      28.08500000 Si
Si       0.00000000       2.73772556       2.73772556       0.00000000 NULL      28.08500000 Si
Si       1.36886278       1.36886278       1.36886278       0.00000000 NULL      28.08500000 Si
Si       1.36886278       4.10658834       4.10658834       0.00000000 NULL      28.08500000 Si
Si       2.73772556       2.73772556      -0.00000000       0.00000000 NULL      28.08500000 Si
H        3.12519205       3.04183727       2.99427396       0.00000000 0       0.11342893 H:mu
H        4.17010122       2.68526782       3.91925381       0.00000000 0       0.11342893 H:mu
H        2.89622675       3.05591660       1.06948758       0.00000000 0       0.11342893 H:mu
H        2.49938846       2.73876636       5.01184564       0.00000000 0       0.11342893 H:mu
H        1.85640768       1.30566198       0.68430879       0.00000000 0       0.11342893 H:mu
H        0.71010928       1.66356372       1.36616075       0.00000000 0       0.11342893 H:mu
H        2.92684216       4.55501571       3.17383586       0.00000000 0       0.11342893 H:mu
H        4.04160737       2.28599955       2.35781702       0.00000000 0       0.11342893 H:mu
H        2.15379948       1.68586666       2.71239184       0.00000000 0       0.11342893 H:mu
H        3.36928999       0.88133137       2.64116057       0.00000000 0       0.11342893 H:mu
H        4.63124403       3.83032454       4.64052920       0.00000000 0       0.11342893 H:mu
H        2.82876687       1.96393752       1.69730779       0.00000000 0       0.11342893 H:mu
H        2.17665215       2.14432399       3.91220567       0.00000000 0       0.11342893 H:mu
H        1.80587242       2.88299761       2.74679403       0.00000000 0       0.11342893 H:mu
H        1.40332274       0.55998727       1.52254060       0.00000000 0       0.11342893 H:mu
H        3.25108839       3.56592083       4.15727584       0.00000000 0       0.11342893 H:mu