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view 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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****************************
|                          |
|       PYMUON-SUITE       |
|  MuAirss Clusters report |
|                          |
****************************

Name: Si
Date: 2022-06-21 09:32:03.839222
Structure file(s): input_structure.cell
Parameter file: params.yaml

Clustering method: Hierarchical
    t = 0.2


*******************

Clusters for Si:
CALCULATOR: uep
	2 clusters found


	-----------
	Cluster 1
	-----------
	Structures: 12

	Energy (eV):
	Minimum		Average		StDev
	-8.49		-8.49		0.00

	Minimum energy structure: Si_1


	Structure list:
	Si_1	Si_2	Si_5	Si_6	
	Si_7	Si_8	Si_9	Si_10	
	Si_11	Si_12	Si_13	Si_14	

	-----------
	Cluster 2
	-----------
	Structures: 2

	Energy (eV):
	Minimum		Average		StDev
	-8.43		-8.43		0.00

	Minimum energy structure: Si_3


	Structure list:
	Si_3	Si_4	

	----------

	Similarity (ranked):
	1 <--> 2 (distance = 0.218)

--------------------------


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