Mercurial > repos > muon-spectroscopy-computational-project > pm_uep_opt
view 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
| author | muon-spectroscopy-computational-project |
|---|---|
| date | Fri, 26 Jul 2024 12:58:04 +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