Mercurial > repos > muon-spectroscopy-computational-project > pm_uep_opt

annotate test-data/allpos.xyz @ 4:ec5f6b22417c draft

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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
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4
ec5f6b22417c planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit 70a4d37ecdf5d586703cfc509922311e95d3205c
muon-spectroscopy-computational-project
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1 24
ec5f6b22417c planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit 70a4d37ecdf5d586703cfc509922311e95d3205c
muon-spectroscopy-computational-project
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2 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"
ec5f6b22417c planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit 70a4d37ecdf5d586703cfc509922311e95d3205c
muon-spectroscopy-computational-project
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3 Si 0.00000000 0.00000000 0.00000000 0.00000000 NULL 28.08500000 Si
ec5f6b22417c planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit 70a4d37ecdf5d586703cfc509922311e95d3205c
muon-spectroscopy-computational-project
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4 Si 4.10658834 4.10658834 1.36886278 0.00000000 NULL 28.08500000 Si
ec5f6b22417c planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit 70a4d37ecdf5d586703cfc509922311e95d3205c
muon-spectroscopy-computational-project
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5 Si 2.73772556 0.00000000 2.73772556 0.00000000 NULL 28.08500000 Si
ec5f6b22417c planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit 70a4d37ecdf5d586703cfc509922311e95d3205c
muon-spectroscopy-computational-project
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6 Si 4.10658834 1.36886278 4.10658834 0.00000000 NULL 28.08500000 Si
ec5f6b22417c planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit 70a4d37ecdf5d586703cfc509922311e95d3205c
muon-spectroscopy-computational-project
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7 Si 0.00000000 2.73772556 2.73772556 0.00000000 NULL 28.08500000 Si
ec5f6b22417c planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit 70a4d37ecdf5d586703cfc509922311e95d3205c
muon-spectroscopy-computational-project
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8 Si 1.36886278 1.36886278 1.36886278 0.00000000 NULL 28.08500000 Si
ec5f6b22417c planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit 70a4d37ecdf5d586703cfc509922311e95d3205c
muon-spectroscopy-computational-project
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9 Si 1.36886278 4.10658834 4.10658834 0.00000000 NULL 28.08500000 Si
ec5f6b22417c planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit 70a4d37ecdf5d586703cfc509922311e95d3205c
muon-spectroscopy-computational-project
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10 Si 2.73772556 2.73772556 -0.00000000 0.00000000 NULL 28.08500000 Si
ec5f6b22417c planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit 70a4d37ecdf5d586703cfc509922311e95d3205c
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11 H 3.12519205 3.04183727 2.99427396 0.00000000 0 0.11342893 H:mu
ec5f6b22417c planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit 70a4d37ecdf5d586703cfc509922311e95d3205c
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12 H 4.17010122 2.68526782 3.91925381 0.00000000 0 0.11342893 H:mu
ec5f6b22417c planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit 70a4d37ecdf5d586703cfc509922311e95d3205c
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13 H 2.89622675 3.05591660 1.06948758 0.00000000 0 0.11342893 H:mu
ec5f6b22417c planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit 70a4d37ecdf5d586703cfc509922311e95d3205c
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14 H 2.49938846 2.73876636 5.01184564 0.00000000 0 0.11342893 H:mu
ec5f6b22417c planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit 70a4d37ecdf5d586703cfc509922311e95d3205c
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15 H 1.85640768 1.30566198 0.68430879 0.00000000 0 0.11342893 H:mu
ec5f6b22417c planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit 70a4d37ecdf5d586703cfc509922311e95d3205c
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16 H 0.71010928 1.66356372 1.36616075 0.00000000 0 0.11342893 H:mu
ec5f6b22417c planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit 70a4d37ecdf5d586703cfc509922311e95d3205c
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17 H 2.92684216 4.55501571 3.17383586 0.00000000 0 0.11342893 H:mu
ec5f6b22417c planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit 70a4d37ecdf5d586703cfc509922311e95d3205c
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18 H 4.04160737 2.28599955 2.35781702 0.00000000 0 0.11342893 H:mu
ec5f6b22417c planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit 70a4d37ecdf5d586703cfc509922311e95d3205c
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19 H 2.15379948 1.68586666 2.71239184 0.00000000 0 0.11342893 H:mu
ec5f6b22417c planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit 70a4d37ecdf5d586703cfc509922311e95d3205c
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20 H 3.36928999 0.88133137 2.64116057 0.00000000 0 0.11342893 H:mu
ec5f6b22417c planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit 70a4d37ecdf5d586703cfc509922311e95d3205c
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21 H 4.63124403 3.83032454 4.64052920 0.00000000 0 0.11342893 H:mu
ec5f6b22417c planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit 70a4d37ecdf5d586703cfc509922311e95d3205c
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22 H 2.82876687 1.96393752 1.69730779 0.00000000 0 0.11342893 H:mu
ec5f6b22417c planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit 70a4d37ecdf5d586703cfc509922311e95d3205c
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23 H 2.17665215 2.14432399 3.91220567 0.00000000 0 0.11342893 H:mu
ec5f6b22417c planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit 70a4d37ecdf5d586703cfc509922311e95d3205c
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24 H 1.80587242 2.88299761 2.74679403 0.00000000 0 0.11342893 H:mu
ec5f6b22417c planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit 70a4d37ecdf5d586703cfc509922311e95d3205c
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25 H 1.40332274 0.55998727 1.52254060 0.00000000 0 0.11342893 H:mu
ec5f6b22417c planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit 70a4d37ecdf5d586703cfc509922311e95d3205c
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26 H 3.25108839 3.56592083 4.15727584 0.00000000 0 0.11342893 H:mu