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comparison test-data/Si.cell @ 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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-1:000000000000 0:0679aeb7cefc
1 # CELL file written 11:14:42 (GMT-0.0) 17th February 2021 from run Si
2
3 %BLOCK lattice_cart
4 ANG
5 5.47538171155659 0.530767321973160E-35 -0.131324260787022E-34
6 0.530767321973160E-35 5.47538171155659 0.313104997179767E-35
7 -0.131324260787022E-34 0.313104997179767E-35 5.47538171155659
8 %ENDBLOCK lattice_cart
9
10 %BLOCK cell_constraints
11 1 1 1
12 0 0 0
13 %ENDBLOCK cell_constraints
14
15 %BLOCK positions_frac
16 Si 0.000000000000000 0.000000000000000 0.000000000000000
17 Si 0.000000000000000 0.500000000000000 0.500000000000000
18 Si 0.250000000000000 0.250000000000000 0.250000000000000
19 Si 0.500000000000000 0.000000000000000 0.500000000000000
20 Si 0.250000000000000 0.750000000000000 0.750000000000000
21 Si 0.750000000000000 0.250000000000000 0.750000000000000
22 Si 0.750000000000000 0.750000000000000 0.250000000000000
23 Si 0.500000000000000 0.500000000000000 0.000000000000000
24 %ENDBLOCK positions_frac
25
26 FIX_COM : true
27
28 %BLOCK species_pot
29 Si 3|1.8|5|6|7|30:31:32
30 %ENDBLOCK species_pot
31
32 SYMMETRY_TOL : 0.001000
33
34 %BLOCK symmetry_ops
35 # Symm. op. 1 E
36 1.000000000000000 0.000000000000000 0.000000000000000
37 0.000000000000000 1.000000000000000 0.000000000000000
38 0.000000000000000 0.000000000000000 1.000000000000000
39 0.000000000000000 0.000000000000000 0.000000000000000
40 %ENDBLOCK symmetry_ops
41
42 kpoint_mp_grid : 2 2 2
43