Mercurial > repos > muon-spectroscopy-computational-project > pm_uep_opt
view test-data/allpos.xyz @ 5:eea73e1f65cb draft
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit 8e96fbcca17150ece3ee6bf15bf0969bd014a5ca
| author | muon-spectroscopy-computational-project |
|---|---|
| date | Wed, 26 Jul 2023 17:23:11 +0000 |
| parents | ec5f6b22417c |
| children |
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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