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

annotate test-data/Si.extxyz @ 6:da177c1ec3b4 draft default tip

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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
Ignore whitespace changes - Everywhere: Within whitespace: At end of lines:
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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
parents:
diff changeset
1 8
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
parents:
diff changeset
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 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
parents:
diff changeset
3 Si 0.00000000 0.00000000 0.00000000 0.00000000 NULL
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
parents:
diff changeset
4 Si 4.10658834 4.10658834 1.36886278 0.00000000 NULL
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
parents:
diff changeset
5 Si 2.73772556 0.00000000 2.73772556 0.00000000 NULL
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
parents:
diff changeset
6 Si 4.10658834 1.36886278 4.10658834 0.00000000 NULL
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
parents:
diff changeset
7 Si 0.00000000 2.73772556 2.73772556 0.00000000 NULL
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
parents:
diff changeset
8 Si 1.36886278 1.36886278 1.36886278 0.00000000 NULL
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
parents:
diff changeset
9 Si 1.36886278 4.10658834 4.10658834 0.00000000 NULL
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
parents:
diff changeset
10 Si 2.73772556 2.73772556 -0.00000000 0.00000000 NULL