view test-data/allpos.cell @ 5:eea73e1f65cb draft

planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_uep_opt commit 8e96fbcca17150ece3ee6bf15bf0969bd014a5ca
author muon-spectroscopy-computational-project
date Wed, 26 Jul 2023 17:23:11 +0000
parents ec5f6b22417c
children
line wrap: on
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#######################################################
#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