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

diff test-data/Si.extxyz @ 0:0679aeb7cefc draft

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planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_muairss_write commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
author muon-spectroscopy-computational-project
date Thu, 25 Aug 2022 16:19:08 +0000
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--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/Si.extxyz	Thu Aug 25 16:19:08 2022 +0000
@@ -0,0 +1,10 @@
+8
+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"
+Si       0.00000000       0.00000000       0.00000000       0.00000000 NULL
+Si       4.10658834       4.10658834       1.36886278       0.00000000 NULL
+Si       2.73772556       0.00000000       2.73772556       0.00000000 NULL
+Si       4.10658834       1.36886278       4.10658834       0.00000000 NULL
+Si       0.00000000       2.73772556       2.73772556       0.00000000 NULL
+Si       1.36886278       1.36886278       1.36886278       0.00000000 NULL
+Si       1.36886278       4.10658834       4.10658834       0.00000000 NULL
+Si       2.73772556       2.73772556      -0.00000000       0.00000000 NULL