annotate test-data/clustout-dftb.txt @ 0:49b6d76139da draft

planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_muairss_read commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4

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|                          |
|       PYMUON-SUITE       |
|  MuAirss Clusters report |
|                          |
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Name: Si
Date: 2022-06-21 09:31:14.069470
Structure file(s): input_structure.cell
Parameter file: params.yaml

Clustering method: Hierarchical
    t = 0.2


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Clusters for Si:
CALCULATOR: dftb+
	3 clusters found


	-----------
	Cluster 1
	-----------
	Structures: 27

	Energy (eV):
	Minimum		Average		StDev
	-280.60		-280.60		0.00

	Minimum energy structure: Si_2


	Structure list:
	Si_1	Si_2	Si_5	Si_7	
	Si_8	Si_10	Si_12	Si_15	
	Si_17	Si_19	Si_20	Si_21	
	Si_22	Si_23	Si_27	Si_28	
	Si_29	Si_30	Si_31	Si_32	
	Si_33	Si_34	Si_35	Si_37	
	Si_40	Si_41	Si_43	

	-----------
	Cluster 2
	-----------
	Structures: 3

	Energy (eV):
	Minimum		Average		StDev
	-284.54		-284.54		0.00

	Minimum energy structure: Si_9


	Structure list:
	Si_9	Si_25	Si_38	

	-----------
	Cluster 3
	-----------
	Structures: 14

	Energy (eV):
	Minimum		Average		StDev
	-282.63		-282.63		0.00

	Minimum energy structure: Si_42


	Structure list:
	Si_3	Si_4	Si_6	Si_11	
	Si_13	Si_14	Si_16	Si_18	
	Si_24	Si_26	Si_36	Si_39	
	Si_42	Si_44	

	----------

	Similarity (ranked):
	2 <--> 3 (distance = 1.917)
	1 <--> 3 (distance = 2.056)
	1 <--> 2 (distance = 3.951)

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