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
author muon-spectroscopy-computational-project
date Thu, 25 Aug 2022 16:18:39 +0000
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1
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2 ****************************
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3 | |
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4 | PYMUON-SUITE |
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5 | MuAirss Clusters report |
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6 | |
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7 ****************************
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9 Name: Si
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10 Date: 2022-06-21 09:31:14.069470
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11 Structure file(s): input_structure.cell
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12 Parameter file: params.yaml
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13
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14 Clustering method: Hierarchical
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15 t = 0.2
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18 *******************
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20 Clusters for Si:
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21 CALCULATOR: dftb+
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22 3 clusters found
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23
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25 -----------
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26 Cluster 1
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27 -----------
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28 Structures: 27
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29
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30 Energy (eV):
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31 Minimum Average StDev
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32 -280.60 -280.60 0.00
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33
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34 Minimum energy structure: Si_2
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35
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37 Structure list:
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38 Si_1 Si_2 Si_5 Si_7
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39 Si_8 Si_10 Si_12 Si_15
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40 Si_17 Si_19 Si_20 Si_21
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41 Si_22 Si_23 Si_27 Si_28
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42 Si_29 Si_30 Si_31 Si_32
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43 Si_33 Si_34 Si_35 Si_37
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44 Si_40 Si_41 Si_43
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45
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46 -----------
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47 Cluster 2
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48 -----------
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49 Structures: 3
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50
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51 Energy (eV):
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52 Minimum Average StDev
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53 -284.54 -284.54 0.00
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54
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55 Minimum energy structure: Si_9
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56
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57
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58 Structure list:
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59 Si_9 Si_25 Si_38
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60
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61 -----------
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62 Cluster 3
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63 -----------
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64 Structures: 14
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65
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66 Energy (eV):
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67 Minimum Average StDev
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68 -282.63 -282.63 0.00
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69
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70 Minimum energy structure: Si_42
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71
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72
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73 Structure list:
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74 Si_3 Si_4 Si_6 Si_11
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75 Si_13 Si_14 Si_16 Si_18
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76 Si_24 Si_26 Si_36 Si_39
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77 Si_42 Si_44
49b6d76139da planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_muairss_read commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
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78
49b6d76139da planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_muairss_read commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
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79 ----------
49b6d76139da planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_muairss_read commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
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80
49b6d76139da planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_muairss_read commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
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81 Similarity (ranked):
49b6d76139da planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_muairss_read commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
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82 2 <--> 3 (distance = 1.917)
49b6d76139da planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_muairss_read commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
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83 1 <--> 3 (distance = 2.056)
49b6d76139da planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_muairss_read commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
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84 1 <--> 2 (distance = 3.951)
49b6d76139da planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_muairss_read commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
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85
49b6d76139da planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_muairss_read commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
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86 --------------------------
49b6d76139da planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_muairss_read commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
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87
49b6d76139da planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_muairss_read commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
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89 ==========================
49b6d76139da planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_muairss_read commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
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90