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

comparison test-data/Si.extxyz @ 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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3:523d44fcd03f 4:ec5f6b22417c
1 8
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"
3 Si 0.00000000 0.00000000 0.00000000 0.00000000 NULL
4 Si 4.10658834 4.10658834 1.36886278 0.00000000 NULL
5 Si 2.73772556 0.00000000 2.73772556 0.00000000 NULL
6 Si 4.10658834 1.36886278 4.10658834 0.00000000 NULL
7 Si 0.00000000 2.73772556 2.73772556 0.00000000 NULL
8 Si 1.36886278 1.36886278 1.36886278 0.00000000 NULL
9 Si 1.36886278 4.10658834 4.10658834 0.00000000 NULL
10 Si 2.73772556 2.73772556 -0.00000000 0.00000000 NULL