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

view test-data/Si_uep_min_cluster_1.cell @ 4:40071ff77285 draft

Find changesets by keywords (author, files, the commit message), revision number or hash, or revset expression.
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_muairss_read commit 70a4d37ecdf5d586703cfc509922311e95d3205c
author muon-spectroscopy-computational-project
date Tue, 18 Jul 2023 13:26:40 +0000
parents
children
line wrap: on
line source

#######################################################
#CASTEP cell file: Si_clusters/uep/Si_uep_min_cluster_1.cell
#Created using the Atomic Simulation Environment (ASE)#
#######################################################

%BLOCK LATTICE_CART
10.950902  0.000000  0.000000
 0.000000 10.950902 -0.000000
 0.000000 -0.000000 10.950902
%ENDBLOCK LATTICE_CART

%BLOCK POSITIONS_ABS
Si  0.000000  0.000000  0.000000
Si  4.106588  4.106588  1.368863
Si  2.737726  0.000000  2.737726
Si  4.106588  1.368863  4.106588
Si  0.000000  2.737726  2.737726
Si  1.368863  1.368863  1.368863
Si  1.368863  4.106588  4.106588
Si  2.737726  2.737726  0.000000
Si  0.000000  0.000000  5.475451
Si  4.106588  4.106588  6.844314
Si  2.737726  0.000000  8.213177
Si  4.106588  1.368863  9.582039
Si  0.000000  2.737726  8.213177
Si  1.368863  1.368863  6.844314
Si  1.368863  4.106588  9.582039
Si  2.737726  2.737726  5.475451
Si  0.000000  5.475451  0.000000
Si  4.106588  9.582039  1.368863
Si  2.737726  5.475451  2.737726
Si  4.106588  6.844314  4.106588
Si  0.000000  8.213177  2.737726
Si  1.368863  6.844314  1.368863
Si  1.368863  9.582039  4.106588
Si  2.737726  8.213177  0.000000
Si  0.000000  5.475451  5.475451
Si  4.106588  9.582039  6.844314
Si  2.737726  5.475451  8.213177
Si  4.106588  6.844314  9.582039
Si  0.000000  8.213177  8.213177
Si  1.368863  6.844314  6.844314
Si  1.368863  9.582039  9.582039
Si  2.737726  8.213177  5.475451
Si  5.475451  0.000000  0.000000
Si  9.582039  4.106588  1.368863
Si  8.213177  0.000000  2.737726
Si  9.582039  1.368863  4.106588
Si  5.475451  2.737726  2.737726
Si  6.844314  1.368863  1.368863
Si  6.844314  4.106588  4.106588
Si  8.213177  2.737726  0.000000
Si  5.475451  0.000000  5.475451
Si  9.582039  4.106588  6.844314
Si  8.213177  0.000000  8.213177
Si  9.582039  1.368863  9.582039
Si  5.475451  2.737726  8.213177
Si  6.844314  1.368863  6.844314
Si  6.844314  4.106588  9.582039
Si  8.213177  2.737726  5.475451
Si  5.475451  5.475451  0.000000
Si  9.582039  9.582039  1.368863
Si  8.213177  5.475451  2.737726
Si  9.582039  6.844314  4.106588
Si  5.475451  8.213177  2.737726
Si  6.844314  6.844314  1.368863
Si  6.844314  9.582039  4.106588
Si  8.213177  8.213177  0.000000
Si  5.475451  5.475451  5.475451
Si  9.582039  9.582039  6.844314
Si  8.213177  5.475451  8.213177
Si  9.582039  6.844314  9.582039
Si  5.475451  8.213177  8.213177
Si  6.844314  6.844314  6.844314
Si  6.844314  9.582039  9.582039
Si  8.213177  8.213177  5.475451
H:nu  2.737259  2.736006  2.738945
%ENDBLOCK POSITIONS_ABS

%BLOCK SPECIES_GAMMA
radsectesla
H:nu 851615456.5978916
%ENDBLOCK SPECIES_GAMMA

%BLOCK SPECIES_MASS
AMU
H:nu 0.1134289259
%ENDBLOCK SPECIES_MASS

KPOINT_MP_GRID: 1 1 1
FIX_ALL_CELL: True