Mercurial > repos > muon-spectroscopy-computational-project > pm_uep_opt
diff test-data/allpos.xyz @ 4:ec5f6b22417c draft
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit 70a4d37ecdf5d586703cfc509922311e95d3205c
| author | muon-spectroscopy-computational-project |
|---|---|
| date | Tue, 18 Jul 2023 13:27:15 +0000 |
| parents | |
| children |
line wrap: on
line diff
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/allpos.xyz Tue Jul 18 13:27:15 2023 +0000 @@ -0,0 +1,26 @@ +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