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comparison test-data/clustout-uep.txt @ 0:49b6d76139da draft

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planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_muairss_read commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
author muon-spectroscopy-computational-project
date Thu, 25 Aug 2022 16:18:39 +0000
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1
2 ****************************
3 | |
4 | PYMUON-SUITE |
5 | MuAirss Clusters report |
6 | |
7 ****************************
8
9 Name: Si
10 Date: 2022-06-21 09:32:03.839222
11 Structure file(s): input_structure.cell
12 Parameter file: params.yaml
13
14 Clustering method: Hierarchical
15 t = 0.2
16
17
18 *******************
19
20 Clusters for Si:
21 CALCULATOR: uep
22 2 clusters found
23
24
25 -----------
26 Cluster 1
27 -----------
28 Structures: 12
29
30 Energy (eV):
31 Minimum Average StDev
32 -8.49 -8.49 0.00
33
34 Minimum energy structure: Si_1
35
36
37 Structure list:
38 Si_1 Si_2 Si_5 Si_6
39 Si_7 Si_8 Si_9 Si_10
40 Si_11 Si_12 Si_13 Si_14
41
42 -----------
43 Cluster 2
44 -----------
45 Structures: 2
46
47 Energy (eV):
48 Minimum Average StDev
49 -8.43 -8.43 0.00
50
51 Minimum energy structure: Si_3
52
53
54 Structure list:
55 Si_3 Si_4
56
57 ----------
58
59 Similarity (ranked):
60 1 <--> 2 (distance = 0.218)
61
62 --------------------------
63
64
65 ==========================
66