Mercurial > repos > muon-spectroscopy-computational-project > pm_muairss_read
comparison test-data/Si_uep_min_cluster_1.cell @ 4:40071ff77285 draft
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 |
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date | Tue, 18 Jul 2023 13:26:40 +0000 |
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comparison
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3:276a25ab05f2 | 4:40071ff77285 |
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1 ####################################################### | |
2 #CASTEP cell file: Si_clusters/uep/Si_uep_min_cluster_1.cell | |
3 #Created using the Atomic Simulation Environment (ASE)# | |
4 ####################################################### | |
5 | |
6 %BLOCK LATTICE_CART | |
7 10.950902 0.000000 0.000000 | |
8 0.000000 10.950902 -0.000000 | |
9 0.000000 -0.000000 10.950902 | |
10 %ENDBLOCK LATTICE_CART | |
11 | |
12 %BLOCK POSITIONS_ABS | |
13 Si 0.000000 0.000000 0.000000 | |
14 Si 4.106588 4.106588 1.368863 | |
15 Si 2.737726 0.000000 2.737726 | |
16 Si 4.106588 1.368863 4.106588 | |
17 Si 0.000000 2.737726 2.737726 | |
18 Si 1.368863 1.368863 1.368863 | |
19 Si 1.368863 4.106588 4.106588 | |
20 Si 2.737726 2.737726 0.000000 | |
21 Si 0.000000 0.000000 5.475451 | |
22 Si 4.106588 4.106588 6.844314 | |
23 Si 2.737726 0.000000 8.213177 | |
24 Si 4.106588 1.368863 9.582039 | |
25 Si 0.000000 2.737726 8.213177 | |
26 Si 1.368863 1.368863 6.844314 | |
27 Si 1.368863 4.106588 9.582039 | |
28 Si 2.737726 2.737726 5.475451 | |
29 Si 0.000000 5.475451 0.000000 | |
30 Si 4.106588 9.582039 1.368863 | |
31 Si 2.737726 5.475451 2.737726 | |
32 Si 4.106588 6.844314 4.106588 | |
33 Si 0.000000 8.213177 2.737726 | |
34 Si 1.368863 6.844314 1.368863 | |
35 Si 1.368863 9.582039 4.106588 | |
36 Si 2.737726 8.213177 0.000000 | |
37 Si 0.000000 5.475451 5.475451 | |
38 Si 4.106588 9.582039 6.844314 | |
39 Si 2.737726 5.475451 8.213177 | |
40 Si 4.106588 6.844314 9.582039 | |
41 Si 0.000000 8.213177 8.213177 | |
42 Si 1.368863 6.844314 6.844314 | |
43 Si 1.368863 9.582039 9.582039 | |
44 Si 2.737726 8.213177 5.475451 | |
45 Si 5.475451 0.000000 0.000000 | |
46 Si 9.582039 4.106588 1.368863 | |
47 Si 8.213177 0.000000 2.737726 | |
48 Si 9.582039 1.368863 4.106588 | |
49 Si 5.475451 2.737726 2.737726 | |
50 Si 6.844314 1.368863 1.368863 | |
51 Si 6.844314 4.106588 4.106588 | |
52 Si 8.213177 2.737726 0.000000 | |
53 Si 5.475451 0.000000 5.475451 | |
54 Si 9.582039 4.106588 6.844314 | |
55 Si 8.213177 0.000000 8.213177 | |
56 Si 9.582039 1.368863 9.582039 | |
57 Si 5.475451 2.737726 8.213177 | |
58 Si 6.844314 1.368863 6.844314 | |
59 Si 6.844314 4.106588 9.582039 | |
60 Si 8.213177 2.737726 5.475451 | |
61 Si 5.475451 5.475451 0.000000 | |
62 Si 9.582039 9.582039 1.368863 | |
63 Si 8.213177 5.475451 2.737726 | |
64 Si 9.582039 6.844314 4.106588 | |
65 Si 5.475451 8.213177 2.737726 | |
66 Si 6.844314 6.844314 1.368863 | |
67 Si 6.844314 9.582039 4.106588 | |
68 Si 8.213177 8.213177 0.000000 | |
69 Si 5.475451 5.475451 5.475451 | |
70 Si 9.582039 9.582039 6.844314 | |
71 Si 8.213177 5.475451 8.213177 | |
72 Si 9.582039 6.844314 9.582039 | |
73 Si 5.475451 8.213177 8.213177 | |
74 Si 6.844314 6.844314 6.844314 | |
75 Si 6.844314 9.582039 9.582039 | |
76 Si 8.213177 8.213177 5.475451 | |
77 H:nu 2.737259 2.736006 2.738945 | |
78 %ENDBLOCK POSITIONS_ABS | |
79 | |
80 %BLOCK SPECIES_GAMMA | |
81 radsectesla | |
82 H:nu 851615456.5978916 | |
83 %ENDBLOCK SPECIES_GAMMA | |
84 | |
85 %BLOCK SPECIES_MASS | |
86 AMU | |
87 H:nu 0.1134289259 | |
88 %ENDBLOCK SPECIES_MASS | |
89 | |
90 KPOINT_MP_GRID: 1 1 1 | |
91 FIX_ALL_CELL: True |