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diff test-data/Si_uep_min_cluster_2.cell @ 4:40071ff77285 draft default tip

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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
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--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/Si_uep_min_cluster_2.cell	Tue Jul 18 13:26:40 2023 +0000
@@ -0,0 +1,91 @@
+#######################################################
+#CASTEP cell file: Si_clusters/uep/Si_uep_min_cluster_2.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  4.793737  3.419626  4.793651
+%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