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

diff test-data/allpos.cell @ 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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--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/allpos.cell	Tue Jul 18 13:27:15 2023 +0000
@@ -0,0 +1,38 @@
+#######################################################
+#CASTEP cell file: allpos.cell
+#Created using the Atomic Simulation Environment (ASE)#
+#######################################################
+
+%BLOCK LATTICE_CART
+ 5.475382  0.000000 -0.000000
+ 0.000000  5.475382  0.000000
+-0.000000  0.000000  5.475382
+%ENDBLOCK LATTICE_CART
+
+%BLOCK POSITIONS_ABS
+Si  0.000000  0.000000  0.000000
+Si -0.000000  2.737691  2.737691
+Si  1.368845  1.368845  1.368845
+Si  2.737691  0.000000  2.737691
+Si  1.368845  4.106536  4.106536
+Si  4.106536  1.368845  4.106536
+Si  4.106536  4.106536  1.368845
+Si  2.737691  2.737691 -0.000000
+H:mu  3.125152  3.041799  2.994236
+H:mu  4.170048  2.685234  3.919204
+H:mu  2.896190  3.055878  1.069474
+H:mu  2.499357  2.738732  5.011782
+H:mu  1.856384  1.305645  0.684300
+H:mu  0.710100  1.663543  1.366143
+H:mu  2.926805  4.554958  3.173796
+H:mu  4.041556  2.285971  2.357787
+H:mu  2.153772  1.685845  2.712357
+H:mu  3.369247  0.881320  2.641127
+H:mu  4.631185  3.830276  4.640470
+H:mu  2.828731  1.963913  1.697286
+H:mu  2.176625  2.144297  3.912156
+H:mu  1.805850  2.882961  2.746759
+H:mu  1.403305  0.559980  1.522521
+H:mu  3.251047  3.565876  4.157223
+%ENDBLOCK POSITIONS_ABS
+