crysna 0.0.4
This diff represents the content of publicly available package versions that have been released to one of the supported registries. The information contained in this diff is provided for informational purposes only and reflects changes between package versions as they appear in their respective public registries.
- checksums.yaml +7 -0
- data/.document +5 -0
- data/CHANGES +24 -0
- data/Gemfile +26 -0
- data/Gemfile.lock +91 -0
- data/LICENSE.txt +20 -0
- data/README.rdoc +19 -0
- data/Rakefile +53 -0
- data/VERSION +1 -0
- data/bin/checkmodel +66 -0
- data/bin/collectcell +92 -0
- data/bin/fitframe +68 -0
- data/bin/occupiedpolyhedralsite +96 -0
- data/bin/occupiedscattersite +77 -0
- data/bin/site2poscar +66 -0
- data/bin/site2pov +30 -0
- data/bin/sitecombination +69 -0
- data/bin/sitemigration +80 -0
- data/bin/sitemigrationdistance +87 -0
- data/bin/siteoperation +109 -0
- data/bin/sitesingle +36 -0
- data/bin/siteuniq +32 -0
- data/bin/symidsite +65 -0
- data/bin/transitcell +46 -0
- data/crysna.gemspec +219 -0
- data/lib/crysna.rb +26 -0
- data/lib/crysna/atom.rb +97 -0
- data/lib/crysna/cell.rb +314 -0
- data/lib/crysna/frameatom.rb +13 -0
- data/lib/crysna/frameinterstitialcell.rb +309 -0
- data/lib/crysna/interstitialatom.rb +13 -0
- data/lib/crysna/modelstructure.rb +333 -0
- data/lib/crysna/optionmanager.rb +177 -0
- data/lib/crysna/site.rb +35 -0
- data/lib/crysna/siteconfiguration.rb +26 -0
- data/lib/crysna/sitenamelabeledcell.rb +220 -0
- data/lib/crysna/siteoperation.rb +56 -0
- data/lib/crysna/sitewithposition.rb +24 -0
- data/lib/crysna/transitionfinder.rb +448 -0
- data/lib/crysna/transitionfinder/cell.rb +144 -0
- data/lib/crysna/transitionfinder/cellmanager.rb +129 -0
- data/lib/crysna/transitionfinder/edge.rb +54 -0
- data/test/.gitignore +1 -0
- data/test/cell_orig/POSCAR +17 -0
- data/test/cell_orig/model.yaml +122 -0
- data/test/collectcells/.gitignore +2 -0
- data/test/collectcells/model.yaml +154 -0
- data/test/collectcells/nooutcar/minexpconfiguration.yaml +22 -0
- data/test/collectcells/normal-higher/OUTCAR +2406 -0
- data/test/collectcells/normal-higher/minexpconfiguration.yaml +22 -0
- data/test/collectcells/normal-lower/OUTCAR +2406 -0
- data/test/collectcells/normal-lower/minexpconfiguration.yaml +22 -0
- data/test/collectcells/normal/OUTCAR +2406 -0
- data/test/collectcells/normal/minexpconfiguration.yaml +22 -0
- data/test/collectcells/normalB/OUTCAR +2406 -0
- data/test/collectcells/normalB/minexpconfiguration.yaml +22 -0
- data/test/collectcells/unfinished/OUTCAR +40702 -0
- data/test/collectcells/unfinished/minexpconfiguration.yaml +22 -0
- data/test/collectcells/unidentified/OUTCAR +3541 -0
- data/test/collectcells/unidentified/minexpconfiguration.yaml +2 -0
- data/test/fitmodelstructure/.gitignore +1 -0
- data/test/fitmodelstructure/AgI/CONTCAR +17 -0
- data/test/fitmodelstructure/AgI/fitmodelstructure.log +1161 -0
- data/test/fitmodelstructure/AgI/model.yaml +45 -0
- data/test/fitmodelstructure/normal/CONTCAR +17 -0
- data/test/fitmodelstructure/normal/fitmodelstructure.log +5063 -0
- data/test/fitmodelstructure/normal/model.yaml +122 -0
- data/test/fitmodelstructure/unidentified/CONTCAR +44 -0
- data/test/fitmodelstructure/unidentified/fitmodelstructure.log +8833 -0
- data/test/fitmodelstructure/unidentified/model.yaml +154 -0
- data/test/helper.rb +17 -0
- data/test/identifypolyhedralsites/.gitignore +1 -0
- data/test/identifypolyhedralsites/identifyatomsites.log +333 -0
- data/test/identifypolyhedralsites/normal/fitmodelstructure.yaml +60 -0
- data/test/identifypolyhedralsites/normal/model.yaml +122 -0
- data/test/identifypolyhedralsites/unidentified/fitmodelstructure.yaml +2 -0
- data/test/identifypolyhedralsites/unidentified/model.yaml +154 -0
- data/test/identifypolyhedralsites/volumemismatch/fitmodelstructure.yaml +101 -0
- data/test/identifypolyhedralsites/volumemismatch/model.yaml +154 -0
- data/test/identifyscattersites/CONTCAR +17 -0
- data/test/identifyscattersites/POSCAR +12 -0
- data/test/identifyscattersites/fitmodelstructure.log +1 -0
- data/test/identifyscattersites/fitmodelstructure.yaml +0 -0
- data/test/identifyscattersites/identifyscattersites.yaml +5 -0
- data/test/identifyscattersites/model.yaml +45 -0
- data/test/minexpconfiguration/.gitignore +1 -0
- data/test/minexpconfiguration/collective/AgI/.gitignore +2 -0
- data/test/minexpconfiguration/collective/AgI/siteoperations.yaml +51265 -0
- data/test/minexpconfiguration/collective/AgI/sitesingle.yaml +15 -0
- data/test/minexpconfiguration/collective/AgI/test.sh +2 -0
- data/test/minexpconfiguration/normal/identifysites.yaml +22 -0
- data/test/minexpconfiguration/normal/minexpconfiguration.log +0 -0
- data/test/minexpconfiguration/normal/siteoperations.yaml +1793 -0
- data/test/minexpconfiguration/unidentified/identifysites.yaml +2 -0
- data/test/minexpconfiguration/unidentified/siteoperations.yaml +1793 -0
- data/test/sitecombination/initsites.yaml +7 -0
- data/test/sitecombination/initsites_test2.yaml +8 -0
- data/test/sitecombination/sitecombination.yaml +29 -0
- data/test/siteconfiguration/elements-sitenames.yaml +2 -0
- data/test/siteconfiguration/latticeaxes.yaml +3 -0
- data/test/siteconfiguration/sitenames-coordinates.yaml +4 -0
- data/test/sitemigrationsdistance/model.yaml +45 -0
- data/test/siteoperations/.gitignore +2 -0
- data/test/siteoperations/model.yaml +43 -0
- data/test/siteoperations/symmetryoperations.yaml +1441 -0
- data/test/sitesingle/.gitignore +1 -0
- data/test/sitesingle/sitecombination.yaml +29 -0
- data/test/siteuniq/minexpconfiguration.yaml +15 -0
- data/test/siteuniq/siteuniq.yaml +8 -0
- data/test/test_atom.rb +206 -0
- data/test/test_cell.rb +604 -0
- data/test/test_commands.rb +340 -0
- data/test/test_crystana.rb +7 -0
- data/test/test_frameatom.rb +22 -0
- data/test/test_frameinterstitialcell.rb +939 -0
- data/test/test_interstitialatom.rb +22 -0
- data/test/test_modelstructure.rb +807 -0
- data/test/test_optionmanager.rb +172 -0
- data/test/test_site.rb +40 -0
- data/test/test_siteconfiguration.rb +29 -0
- data/test/test_sitenamelabeledcell.rb +528 -0
- data/test/test_siteoperation.rb +79 -0
- data/test/test_sitewithposition.rb +20 -0
- data/test/test_transitionfinder.rb +432 -0
- data/test/transitcell/.gitignore +2 -0
- data/test/transitcell/collectcells.yaml +51 -0
- data/test/transitcell/sitemigrations.yaml +8 -0
- data/test/transitcell/siteoperations.yaml +17 -0
- data/test/transitcell/transitcell.log +1342 -0
- data/test/transitionfinder/collectcells.yaml +81 -0
- data/test/transitionfinder/sitemigrations.yaml +33 -0
- data/test/transitionfinder/siteoperations.yaml +16 -0
- data/test/transitionfinder/test_cell.rb +287 -0
- data/test/transitionfinder/test_cellmanager.rb +185 -0
- data/test/transitionfinder/test_edge.rb +49 -0
- data/test/uniquesitesgenerator/elements-sitenames.yaml +1 -0
- data/test/uniquesitesgenerator/siteoperations.yaml +9 -0
- metadata +406 -0
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@@ -0,0 +1 @@
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+
fitmodelstructure.yaml
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@@ -0,0 +1,17 @@
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Generated from by site2poscar.
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2
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+
1.00000000000000
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3
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+
5.2815302480857316 -0.0109682623825182 0.0296966417391429
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4
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+
0.0046979486530071 5.1521377563548096 -0.0197459709323261
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5
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+
-0.0189378697092417 0.0068809824097968 4.8749877587240036
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6
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+
Ag I
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7
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+
2 2
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8
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+
Direct
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9
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+
0.2521668593677973 0.5100686084449890 0.9722637433626815
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10
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+
0.9983686352379522 0.2930454238169418 0.4721429274917170
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11
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+
0.9826494191353916 0.0129587424193076 0.9703623011735445
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12
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+
0.5168150862588661 0.5689272253187596 0.4702310279720550
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13
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+
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14
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+
0.00000000E+00 0.00000000E+00 0.00000000E+00
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15
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+
0.00000000E+00 0.00000000E+00 0.00000000E+00
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16
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+
0.00000000E+00 0.00000000E+00 0.00000000E+00
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17
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+
0.00000000E+00 0.00000000E+00 0.00000000E+00
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@@ -0,0 +1,1161 @@
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==== Detecting frame structure ====
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Equivalent cell No.00: Original. \
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3
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Rough translation: (-0.48265, 0.48704, -0.47036), 0th atom of frame to IB
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4
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+
atom coordinates:
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5
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+
(-0.23048, 0.99711, 0.50190), Element:Ag, 00-th atom.
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6
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+
( 0.51572, 0.78009, 0.00178), Element:Ag, 01-th atom.
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7
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+
( 0.50000, 0.50000, 0.50000), Element:I, 02-th atom.
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8
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+
( 0.03417, 1.05597, -0.00013), Element:I, 03-th atom.
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9
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+
Found frame atoms:
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10
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+
( 0.98265, 0.01296 0.97036),
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11
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+
( 0.51682, 0.56893 0.47023),
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12
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+
Sum of square distances: 0.0578.
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13
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+
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14
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+
Equivalent cell No.00: Original. \
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15
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+
Rough translation: (-0.98265, -0.01296, -0.97036), 0th atom of frame to IA
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16
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+
atom coordinates:
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17
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+
(-0.73048, 0.49711, 0.00190), Element:Ag, 00-th atom.
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18
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+
( 0.01572, 0.28009, -0.49822), Element:Ag, 01-th atom.
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19
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+
( 0.00000, 0.00000, 0.00000), Element:I, 02-th atom.
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20
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+
(-0.46583, 0.55597, -0.50013), Element:I, 03-th atom.
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21
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+
Found frame atoms:
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22
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+
( 0.98265, 0.01296 0.97036),
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23
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+
( 0.51682, 0.56893 0.47023),
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24
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+
Sum of square distances: 0.0578.
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25
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+
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26
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+
Equivalent cell No.01: Original -> Axes exchanged(a,b,c -> b,c,a). \
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27
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+
Rough translation: ( 0.48704, -0.47036, -0.48265), 0th atom of frame to IB
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28
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+
atom coordinates:
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29
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+
( 0.99711, 0.50190, -0.23048), Element:Ag, 00-th atom.
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30
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+
( 0.78009, 0.00178, 0.51572), Element:Ag, 01-th atom.
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31
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+
( 0.50000, 0.50000, 0.50000), Element:I, 02-th atom.
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32
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+
( 1.05597, -0.00013, 0.03417), Element:I, 03-th atom.
|
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33
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+
Found frame atoms:
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34
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+
( 0.98265, 0.01296 0.97036),
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35
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+
( 0.51682, 0.56893 0.47023),
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36
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+
Sum of square distances: 0.0578.
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37
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+
|
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38
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+
Equivalent cell No.01: Original -> Axes exchanged(a,b,c -> b,c,a). \
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39
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+
Rough translation: (-0.01296, -0.97036, -0.98265), 0th atom of frame to IA
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40
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+
atom coordinates:
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41
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+
( 0.49711, 0.00190, -0.73048), Element:Ag, 00-th atom.
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42
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+
( 0.28009, -0.49822, 0.01572), Element:Ag, 01-th atom.
|
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43
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+
( 0.00000, 0.00000, 0.00000), Element:I, 02-th atom.
|
|
44
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+
( 0.55597, -0.50013, -0.46583), Element:I, 03-th atom.
|
|
45
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+
Found frame atoms:
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46
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+
( 0.98265, 0.01296 0.97036),
|
|
47
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+
( 0.51682, 0.56893 0.47023),
|
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48
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+
Sum of square distances: 0.0578.
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49
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+
|
|
50
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+
Equivalent cell No.02: Original -> Axes exchanged(a,b,c -> c,a,b). \
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51
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+
Rough translation: (-0.47036, -0.48265, 0.48704), 0th atom of frame to IB
|
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52
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+
atom coordinates:
|
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53
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+
( 0.50190, -0.23048, 0.99711), Element:Ag, 00-th atom.
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54
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+
( 0.00178, 0.51572, 0.78009), Element:Ag, 01-th atom.
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55
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+
( 0.50000, 0.50000, 0.50000), Element:I, 02-th atom.
|
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56
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+
(-0.00013, 0.03417, 1.05597), Element:I, 03-th atom.
|
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57
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+
Found frame atoms:
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58
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+
( 0.98265, 0.01296 0.97036),
|
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59
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+
( 0.51682, 0.56893 0.47023),
|
|
60
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+
Sum of square distances: 0.0578.
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61
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+
|
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62
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+
Equivalent cell No.02: Original -> Axes exchanged(a,b,c -> c,a,b). \
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63
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+
Rough translation: (-0.97036, -0.98265, -0.01296), 0th atom of frame to IA
|
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64
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+
atom coordinates:
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65
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+
( 0.00190, -0.73048, 0.49711), Element:Ag, 00-th atom.
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66
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+
(-0.49822, 0.01572, 0.28009), Element:Ag, 01-th atom.
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|
67
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+
( 0.00000, 0.00000, 0.00000), Element:I, 02-th atom.
|
|
68
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+
(-0.50013, -0.46583, 0.55597), Element:I, 03-th atom.
|
|
69
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+
Found frame atoms:
|
|
70
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+
( 0.98265, 0.01296 0.97036),
|
|
71
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+
( 0.51682, 0.56893 0.47023),
|
|
72
|
+
Sum of square distances: 0.0578.
|
|
73
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+
|
|
74
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+
Equivalent cell No.03: Original -> Axes exchanged(a,b,c -> b,a,c). \
|
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75
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+
Rough translation: ( 0.48704, -0.48265, -0.47036), 0th atom of frame to IB
|
|
76
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+
atom coordinates:
|
|
77
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+
( 0.99711, -0.23048, 0.50190), Element:Ag, 00-th atom.
|
|
78
|
+
( 0.78009, 0.51572, 0.00178), Element:Ag, 01-th atom.
|
|
79
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+
( 0.50000, 0.50000, 0.50000), Element:I, 02-th atom.
|
|
80
|
+
( 1.05597, 0.03417, -0.00013), Element:I, 03-th atom.
|
|
81
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+
Found frame atoms:
|
|
82
|
+
( 0.98265, 0.01296 0.97036),
|
|
83
|
+
( 0.51682, 0.56893 0.47023),
|
|
84
|
+
Sum of square distances: 0.0578.
|
|
85
|
+
|
|
86
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+
Equivalent cell No.03: Original -> Axes exchanged(a,b,c -> b,a,c). \
|
|
87
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+
Rough translation: (-0.01296, -0.98265, -0.97036), 0th atom of frame to IA
|
|
88
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+
atom coordinates:
|
|
89
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+
( 0.49711, -0.73048, 0.00190), Element:Ag, 00-th atom.
|
|
90
|
+
( 0.28009, 0.01572, -0.49822), Element:Ag, 01-th atom.
|
|
91
|
+
( 0.00000, 0.00000, 0.00000), Element:I, 02-th atom.
|
|
92
|
+
( 0.55597, -0.46583, -0.50013), Element:I, 03-th atom.
|
|
93
|
+
Found frame atoms:
|
|
94
|
+
( 0.98265, 0.01296 0.97036),
|
|
95
|
+
( 0.51682, 0.56893 0.47023),
|
|
96
|
+
Sum of square distances: 0.0578.
|
|
97
|
+
|
|
98
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+
Equivalent cell No.04: Original -> Axes exchanged(a,b,c -> a,c,b). \
|
|
99
|
+
Rough translation: (-0.48265, -0.47036, 0.48704), 0th atom of frame to IB
|
|
100
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+
atom coordinates:
|
|
101
|
+
(-0.23048, 0.50190, 0.99711), Element:Ag, 00-th atom.
|
|
102
|
+
( 0.51572, 0.00178, 0.78009), Element:Ag, 01-th atom.
|
|
103
|
+
( 0.50000, 0.50000, 0.50000), Element:I, 02-th atom.
|
|
104
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+
( 0.03417, -0.00013, 1.05597), Element:I, 03-th atom.
|
|
105
|
+
Found frame atoms:
|
|
106
|
+
( 0.98265, 0.01296 0.97036),
|
|
107
|
+
( 0.51682, 0.56893 0.47023),
|
|
108
|
+
Sum of square distances: 0.0578.
|
|
109
|
+
|
|
110
|
+
Equivalent cell No.04: Original -> Axes exchanged(a,b,c -> a,c,b). \
|
|
111
|
+
Rough translation: (-0.98265, -0.97036, -0.01296), 0th atom of frame to IA
|
|
112
|
+
atom coordinates:
|
|
113
|
+
(-0.73048, 0.00190, 0.49711), Element:Ag, 00-th atom.
|
|
114
|
+
( 0.01572, -0.49822, 0.28009), Element:Ag, 01-th atom.
|
|
115
|
+
( 0.00000, 0.00000, 0.00000), Element:I, 02-th atom.
|
|
116
|
+
(-0.46583, -0.50013, 0.55597), Element:I, 03-th atom.
|
|
117
|
+
Found frame atoms:
|
|
118
|
+
( 0.98265, 0.01296 0.97036),
|
|
119
|
+
( 0.51682, 0.56893 0.47023),
|
|
120
|
+
Sum of square distances: 0.0578.
|
|
121
|
+
|
|
122
|
+
Equivalent cell No.05: Original -> Axes exchanged(a,b,c -> c,b,a). \
|
|
123
|
+
Rough translation: (-0.47036, 0.48704, -0.48265), 0th atom of frame to IB
|
|
124
|
+
atom coordinates:
|
|
125
|
+
( 0.50190, 0.99711, -0.23048), Element:Ag, 00-th atom.
|
|
126
|
+
( 0.00178, 0.78009, 0.51572), Element:Ag, 01-th atom.
|
|
127
|
+
( 0.50000, 0.50000, 0.50000), Element:I, 02-th atom.
|
|
128
|
+
(-0.00013, 1.05597, 0.03417), Element:I, 03-th atom.
|
|
129
|
+
Found frame atoms:
|
|
130
|
+
( 0.98265, 0.01296 0.97036),
|
|
131
|
+
( 0.51682, 0.56893 0.47023),
|
|
132
|
+
Sum of square distances: 0.0578.
|
|
133
|
+
|
|
134
|
+
Equivalent cell No.05: Original -> Axes exchanged(a,b,c -> c,b,a). \
|
|
135
|
+
Rough translation: (-0.97036, -0.01296, -0.98265), 0th atom of frame to IA
|
|
136
|
+
atom coordinates:
|
|
137
|
+
( 0.00190, 0.49711, -0.73048), Element:Ag, 00-th atom.
|
|
138
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+
(-0.49822, 0.28009, 0.01572), Element:Ag, 01-th atom.
|
|
139
|
+
( 0.00000, 0.00000, 0.00000), Element:I, 02-th atom.
|
|
140
|
+
(-0.50013, 0.55597, -0.46583), Element:I, 03-th atom.
|
|
141
|
+
Found frame atoms:
|
|
142
|
+
( 0.98265, 0.01296 0.97036),
|
|
143
|
+
( 0.51682, 0.56893 0.47023),
|
|
144
|
+
Sum of square distances: 0.0578.
|
|
145
|
+
|
|
146
|
+
Equivalent cell No.06: Original -> Axis 'a' inversed. \
|
|
147
|
+
Rough translation: ( 1.48265, 0.48704, -0.47036), 0th atom of frame to IB
|
|
148
|
+
atom coordinates:
|
|
149
|
+
( 1.23048, 0.99711, 0.50190), Element:Ag, 00-th atom.
|
|
150
|
+
( 0.48428, 0.78009, 0.00178), Element:Ag, 01-th atom.
|
|
151
|
+
( 0.50000, 0.50000, 0.50000), Element:I, 02-th atom.
|
|
152
|
+
( 0.96583, 1.05597, -0.00013), Element:I, 03-th atom.
|
|
153
|
+
Found frame atoms:
|
|
154
|
+
( 0.98265, 0.01296 0.97036),
|
|
155
|
+
( 0.51682, 0.56893 0.47023),
|
|
156
|
+
Sum of square distances: 0.0578.
|
|
157
|
+
|
|
158
|
+
Equivalent cell No.06: Original -> Axis 'a' inversed. \
|
|
159
|
+
Rough translation: ( 0.98265, -0.01296, -0.97036), 0th atom of frame to IA
|
|
160
|
+
atom coordinates:
|
|
161
|
+
( 0.73048, 0.49711, 0.00190), Element:Ag, 00-th atom.
|
|
162
|
+
(-0.01572, 0.28009, -0.49822), Element:Ag, 01-th atom.
|
|
163
|
+
( 0.00000, 0.00000, 0.00000), Element:I, 02-th atom.
|
|
164
|
+
( 0.46583, 0.55597, -0.50013), Element:I, 03-th atom.
|
|
165
|
+
Found frame atoms:
|
|
166
|
+
( 0.98265, 0.01296 0.97036),
|
|
167
|
+
( 0.51682, 0.56893 0.47023),
|
|
168
|
+
Sum of square distances: 0.0578.
|
|
169
|
+
|
|
170
|
+
Equivalent cell No.07: Original -> Axes exchanged(a,b,c -> b,c,a) -> Axis 'a' inversed. \
|
|
171
|
+
Rough translation: ( 0.51296, -0.47036, -0.48265), 0th atom of frame to IB
|
|
172
|
+
atom coordinates:
|
|
173
|
+
( 0.00289, 0.50190, -0.23048), Element:Ag, 00-th atom.
|
|
174
|
+
( 0.21991, 0.00178, 0.51572), Element:Ag, 01-th atom.
|
|
175
|
+
( 0.50000, 0.50000, 0.50000), Element:I, 02-th atom.
|
|
176
|
+
(-0.05597, -0.00013, 0.03417), Element:I, 03-th atom.
|
|
177
|
+
Found frame atoms:
|
|
178
|
+
( 0.98265, 0.01296 0.97036),
|
|
179
|
+
( 0.51682, 0.56893 0.47023),
|
|
180
|
+
Sum of square distances: 0.0578.
|
|
181
|
+
|
|
182
|
+
Equivalent cell No.07: Original -> Axes exchanged(a,b,c -> b,c,a) -> Axis 'a' inversed. \
|
|
183
|
+
Rough translation: ( 0.01296, -0.97036, -0.98265), 0th atom of frame to IA
|
|
184
|
+
atom coordinates:
|
|
185
|
+
(-0.49711, 0.00190, -0.73048), Element:Ag, 00-th atom.
|
|
186
|
+
(-0.28009, -0.49822, 0.01572), Element:Ag, 01-th atom.
|
|
187
|
+
( 0.00000, 0.00000, 0.00000), Element:I, 02-th atom.
|
|
188
|
+
(-0.55597, -0.50013, -0.46583), Element:I, 03-th atom.
|
|
189
|
+
Found frame atoms:
|
|
190
|
+
( 0.98265, 0.01296 0.97036),
|
|
191
|
+
( 0.51682, 0.56893 0.47023),
|
|
192
|
+
Sum of square distances: 0.0578.
|
|
193
|
+
|
|
194
|
+
Equivalent cell No.08: Original -> Axes exchanged(a,b,c -> c,a,b) -> Axis 'a' inversed. \
|
|
195
|
+
Rough translation: ( 1.47036, -0.48265, 0.48704), 0th atom of frame to IB
|
|
196
|
+
atom coordinates:
|
|
197
|
+
( 0.49810, -0.23048, 0.99711), Element:Ag, 00-th atom.
|
|
198
|
+
( 0.99822, 0.51572, 0.78009), Element:Ag, 01-th atom.
|
|
199
|
+
( 0.50000, 0.50000, 0.50000), Element:I, 02-th atom.
|
|
200
|
+
( 1.00013, 0.03417, 1.05597), Element:I, 03-th atom.
|
|
201
|
+
Found frame atoms:
|
|
202
|
+
( 0.98265, 0.01296 0.97036),
|
|
203
|
+
( 0.51682, 0.56893 0.47023),
|
|
204
|
+
Sum of square distances: 0.0578.
|
|
205
|
+
|
|
206
|
+
Equivalent cell No.08: Original -> Axes exchanged(a,b,c -> c,a,b) -> Axis 'a' inversed. \
|
|
207
|
+
Rough translation: ( 0.97036, -0.98265, -0.01296), 0th atom of frame to IA
|
|
208
|
+
atom coordinates:
|
|
209
|
+
(-0.00190, -0.73048, 0.49711), Element:Ag, 00-th atom.
|
|
210
|
+
( 0.49822, 0.01572, 0.28009), Element:Ag, 01-th atom.
|
|
211
|
+
( 0.00000, 0.00000, 0.00000), Element:I, 02-th atom.
|
|
212
|
+
( 0.50013, -0.46583, 0.55597), Element:I, 03-th atom.
|
|
213
|
+
Found frame atoms:
|
|
214
|
+
( 0.98265, 0.01296 0.97036),
|
|
215
|
+
( 0.51682, 0.56893 0.47023),
|
|
216
|
+
Sum of square distances: 0.0578.
|
|
217
|
+
|
|
218
|
+
Equivalent cell No.09: Original -> Axes exchanged(a,b,c -> b,a,c) -> Axis 'a' inversed. \
|
|
219
|
+
Rough translation: ( 0.51296, -0.48265, -0.47036), 0th atom of frame to IB
|
|
220
|
+
atom coordinates:
|
|
221
|
+
( 0.00289, -0.23048, 0.50190), Element:Ag, 00-th atom.
|
|
222
|
+
( 0.21991, 0.51572, 0.00178), Element:Ag, 01-th atom.
|
|
223
|
+
( 0.50000, 0.50000, 0.50000), Element:I, 02-th atom.
|
|
224
|
+
(-0.05597, 0.03417, -0.00013), Element:I, 03-th atom.
|
|
225
|
+
Found frame atoms:
|
|
226
|
+
( 0.98265, 0.01296 0.97036),
|
|
227
|
+
( 0.51682, 0.56893 0.47023),
|
|
228
|
+
Sum of square distances: 0.0578.
|
|
229
|
+
|
|
230
|
+
Equivalent cell No.09: Original -> Axes exchanged(a,b,c -> b,a,c) -> Axis 'a' inversed. \
|
|
231
|
+
Rough translation: ( 0.01296, -0.98265, -0.97036), 0th atom of frame to IA
|
|
232
|
+
atom coordinates:
|
|
233
|
+
(-0.49711, -0.73048, 0.00190), Element:Ag, 00-th atom.
|
|
234
|
+
(-0.28009, 0.01572, -0.49822), Element:Ag, 01-th atom.
|
|
235
|
+
( 0.00000, 0.00000, 0.00000), Element:I, 02-th atom.
|
|
236
|
+
(-0.55597, -0.46583, -0.50013), Element:I, 03-th atom.
|
|
237
|
+
Found frame atoms:
|
|
238
|
+
( 0.98265, 0.01296 0.97036),
|
|
239
|
+
( 0.51682, 0.56893 0.47023),
|
|
240
|
+
Sum of square distances: 0.0578.
|
|
241
|
+
|
|
242
|
+
Equivalent cell No.10: Original -> Axes exchanged(a,b,c -> a,c,b) -> Axis 'a' inversed. \
|
|
243
|
+
Rough translation: ( 1.48265, -0.47036, 0.48704), 0th atom of frame to IB
|
|
244
|
+
atom coordinates:
|
|
245
|
+
( 1.23048, 0.50190, 0.99711), Element:Ag, 00-th atom.
|
|
246
|
+
( 0.48428, 0.00178, 0.78009), Element:Ag, 01-th atom.
|
|
247
|
+
( 0.50000, 0.50000, 0.50000), Element:I, 02-th atom.
|
|
248
|
+
( 0.96583, -0.00013, 1.05597), Element:I, 03-th atom.
|
|
249
|
+
Found frame atoms:
|
|
250
|
+
( 0.98265, 0.01296 0.97036),
|
|
251
|
+
( 0.51682, 0.56893 0.47023),
|
|
252
|
+
Sum of square distances: 0.0578.
|
|
253
|
+
|
|
254
|
+
Equivalent cell No.10: Original -> Axes exchanged(a,b,c -> a,c,b) -> Axis 'a' inversed. \
|
|
255
|
+
Rough translation: ( 0.98265, -0.97036, -0.01296), 0th atom of frame to IA
|
|
256
|
+
atom coordinates:
|
|
257
|
+
( 0.73048, 0.00190, 0.49711), Element:Ag, 00-th atom.
|
|
258
|
+
(-0.01572, -0.49822, 0.28009), Element:Ag, 01-th atom.
|
|
259
|
+
( 0.00000, 0.00000, 0.00000), Element:I, 02-th atom.
|
|
260
|
+
( 0.46583, -0.50013, 0.55597), Element:I, 03-th atom.
|
|
261
|
+
Found frame atoms:
|
|
262
|
+
( 0.98265, 0.01296 0.97036),
|
|
263
|
+
( 0.51682, 0.56893 0.47023),
|
|
264
|
+
Sum of square distances: 0.0578.
|
|
265
|
+
|
|
266
|
+
Equivalent cell No.11: Original -> Axes exchanged(a,b,c -> c,b,a) -> Axis 'a' inversed. \
|
|
267
|
+
Rough translation: ( 1.47036, 0.48704, -0.48265), 0th atom of frame to IB
|
|
268
|
+
atom coordinates:
|
|
269
|
+
( 0.49810, 0.99711, -0.23048), Element:Ag, 00-th atom.
|
|
270
|
+
( 0.99822, 0.78009, 0.51572), Element:Ag, 01-th atom.
|
|
271
|
+
( 0.50000, 0.50000, 0.50000), Element:I, 02-th atom.
|
|
272
|
+
( 1.00013, 1.05597, 0.03417), Element:I, 03-th atom.
|
|
273
|
+
Found frame atoms:
|
|
274
|
+
( 0.98265, 0.01296 0.97036),
|
|
275
|
+
( 0.51682, 0.56893 0.47023),
|
|
276
|
+
Sum of square distances: 0.0578.
|
|
277
|
+
|
|
278
|
+
Equivalent cell No.11: Original -> Axes exchanged(a,b,c -> c,b,a) -> Axis 'a' inversed. \
|
|
279
|
+
Rough translation: ( 0.97036, -0.01296, -0.98265), 0th atom of frame to IA
|
|
280
|
+
atom coordinates:
|
|
281
|
+
(-0.00190, 0.49711, -0.73048), Element:Ag, 00-th atom.
|
|
282
|
+
( 0.49822, 0.28009, 0.01572), Element:Ag, 01-th atom.
|
|
283
|
+
( 0.00000, 0.00000, 0.00000), Element:I, 02-th atom.
|
|
284
|
+
( 0.50013, 0.55597, -0.46583), Element:I, 03-th atom.
|
|
285
|
+
Found frame atoms:
|
|
286
|
+
( 0.98265, 0.01296 0.97036),
|
|
287
|
+
( 0.51682, 0.56893 0.47023),
|
|
288
|
+
Sum of square distances: 0.0578.
|
|
289
|
+
|
|
290
|
+
Equivalent cell No.12: Original -> Axis 'b' inversed. \
|
|
291
|
+
Rough translation: (-0.48265, 0.51296, -0.47036), 0th atom of frame to IB
|
|
292
|
+
atom coordinates:
|
|
293
|
+
(-0.23048, 0.00289, 0.50190), Element:Ag, 00-th atom.
|
|
294
|
+
( 0.51572, 0.21991, 0.00178), Element:Ag, 01-th atom.
|
|
295
|
+
( 0.50000, 0.50000, 0.50000), Element:I, 02-th atom.
|
|
296
|
+
( 0.03417, -0.05597, -0.00013), Element:I, 03-th atom.
|
|
297
|
+
Found frame atoms:
|
|
298
|
+
( 0.98265, 0.01296 0.97036),
|
|
299
|
+
( 0.51682, 0.56893 0.47023),
|
|
300
|
+
Sum of square distances: 0.0578.
|
|
301
|
+
|
|
302
|
+
Equivalent cell No.12: Original -> Axis 'b' inversed. \
|
|
303
|
+
Rough translation: (-0.98265, 0.01296, -0.97036), 0th atom of frame to IA
|
|
304
|
+
atom coordinates:
|
|
305
|
+
(-0.73048, -0.49711, 0.00190), Element:Ag, 00-th atom.
|
|
306
|
+
( 0.01572, -0.28009, -0.49822), Element:Ag, 01-th atom.
|
|
307
|
+
( 0.00000, 0.00000, 0.00000), Element:I, 02-th atom.
|
|
308
|
+
(-0.46583, -0.55597, -0.50013), Element:I, 03-th atom.
|
|
309
|
+
Found frame atoms:
|
|
310
|
+
( 0.98265, 0.01296 0.97036),
|
|
311
|
+
( 0.51682, 0.56893 0.47023),
|
|
312
|
+
Sum of square distances: 0.0578.
|
|
313
|
+
|
|
314
|
+
Equivalent cell No.13: Original -> Axes exchanged(a,b,c -> b,c,a) -> Axis 'b' inversed. \
|
|
315
|
+
Rough translation: ( 0.48704, 1.47036, -0.48265), 0th atom of frame to IB
|
|
316
|
+
atom coordinates:
|
|
317
|
+
( 0.99711, 0.49810, -0.23048), Element:Ag, 00-th atom.
|
|
318
|
+
( 0.78009, 0.99822, 0.51572), Element:Ag, 01-th atom.
|
|
319
|
+
( 0.50000, 0.50000, 0.50000), Element:I, 02-th atom.
|
|
320
|
+
( 1.05597, 1.00013, 0.03417), Element:I, 03-th atom.
|
|
321
|
+
Found frame atoms:
|
|
322
|
+
( 0.98265, 0.01296 0.97036),
|
|
323
|
+
( 0.51682, 0.56893 0.47023),
|
|
324
|
+
Sum of square distances: 0.0578.
|
|
325
|
+
|
|
326
|
+
Equivalent cell No.13: Original -> Axes exchanged(a,b,c -> b,c,a) -> Axis 'b' inversed. \
|
|
327
|
+
Rough translation: (-0.01296, 0.97036, -0.98265), 0th atom of frame to IA
|
|
328
|
+
atom coordinates:
|
|
329
|
+
( 0.49711, -0.00190, -0.73048), Element:Ag, 00-th atom.
|
|
330
|
+
( 0.28009, 0.49822, 0.01572), Element:Ag, 01-th atom.
|
|
331
|
+
( 0.00000, 0.00000, 0.00000), Element:I, 02-th atom.
|
|
332
|
+
( 0.55597, 0.50013, -0.46583), Element:I, 03-th atom.
|
|
333
|
+
Found frame atoms:
|
|
334
|
+
( 0.98265, 0.01296 0.97036),
|
|
335
|
+
( 0.51682, 0.56893 0.47023),
|
|
336
|
+
Sum of square distances: 0.0578.
|
|
337
|
+
|
|
338
|
+
Equivalent cell No.14: Original -> Axes exchanged(a,b,c -> c,a,b) -> Axis 'b' inversed. \
|
|
339
|
+
Rough translation: (-0.47036, 1.48265, 0.48704), 0th atom of frame to IB
|
|
340
|
+
atom coordinates:
|
|
341
|
+
( 0.50190, 1.23048, 0.99711), Element:Ag, 00-th atom.
|
|
342
|
+
( 0.00178, 0.48428, 0.78009), Element:Ag, 01-th atom.
|
|
343
|
+
( 0.50000, 0.50000, 0.50000), Element:I, 02-th atom.
|
|
344
|
+
(-0.00013, 0.96583, 1.05597), Element:I, 03-th atom.
|
|
345
|
+
Found frame atoms:
|
|
346
|
+
( 0.98265, 0.01296 0.97036),
|
|
347
|
+
( 0.51682, 0.56893 0.47023),
|
|
348
|
+
Sum of square distances: 0.0578.
|
|
349
|
+
|
|
350
|
+
Equivalent cell No.14: Original -> Axes exchanged(a,b,c -> c,a,b) -> Axis 'b' inversed. \
|
|
351
|
+
Rough translation: (-0.97036, 0.98265, -0.01296), 0th atom of frame to IA
|
|
352
|
+
atom coordinates:
|
|
353
|
+
( 0.00190, 0.73048, 0.49711), Element:Ag, 00-th atom.
|
|
354
|
+
(-0.49822, -0.01572, 0.28009), Element:Ag, 01-th atom.
|
|
355
|
+
( 0.00000, 0.00000, 0.00000), Element:I, 02-th atom.
|
|
356
|
+
(-0.50013, 0.46583, 0.55597), Element:I, 03-th atom.
|
|
357
|
+
Found frame atoms:
|
|
358
|
+
( 0.98265, 0.01296 0.97036),
|
|
359
|
+
( 0.51682, 0.56893 0.47023),
|
|
360
|
+
Sum of square distances: 0.0578.
|
|
361
|
+
|
|
362
|
+
Equivalent cell No.15: Original -> Axes exchanged(a,b,c -> b,a,c) -> Axis 'b' inversed. \
|
|
363
|
+
Rough translation: ( 0.48704, 1.48265, -0.47036), 0th atom of frame to IB
|
|
364
|
+
atom coordinates:
|
|
365
|
+
( 0.99711, 1.23048, 0.50190), Element:Ag, 00-th atom.
|
|
366
|
+
( 0.78009, 0.48428, 0.00178), Element:Ag, 01-th atom.
|
|
367
|
+
( 0.50000, 0.50000, 0.50000), Element:I, 02-th atom.
|
|
368
|
+
( 1.05597, 0.96583, -0.00013), Element:I, 03-th atom.
|
|
369
|
+
Found frame atoms:
|
|
370
|
+
( 0.98265, 0.01296 0.97036),
|
|
371
|
+
( 0.51682, 0.56893 0.47023),
|
|
372
|
+
Sum of square distances: 0.0578.
|
|
373
|
+
|
|
374
|
+
Equivalent cell No.15: Original -> Axes exchanged(a,b,c -> b,a,c) -> Axis 'b' inversed. \
|
|
375
|
+
Rough translation: (-0.01296, 0.98265, -0.97036), 0th atom of frame to IA
|
|
376
|
+
atom coordinates:
|
|
377
|
+
( 0.49711, 0.73048, 0.00190), Element:Ag, 00-th atom.
|
|
378
|
+
( 0.28009, -0.01572, -0.49822), Element:Ag, 01-th atom.
|
|
379
|
+
( 0.00000, 0.00000, 0.00000), Element:I, 02-th atom.
|
|
380
|
+
( 0.55597, 0.46583, -0.50013), Element:I, 03-th atom.
|
|
381
|
+
Found frame atoms:
|
|
382
|
+
( 0.98265, 0.01296 0.97036),
|
|
383
|
+
( 0.51682, 0.56893 0.47023),
|
|
384
|
+
Sum of square distances: 0.0578.
|
|
385
|
+
|
|
386
|
+
Equivalent cell No.16: Original -> Axes exchanged(a,b,c -> a,c,b) -> Axis 'b' inversed. \
|
|
387
|
+
Rough translation: (-0.48265, 1.47036, 0.48704), 0th atom of frame to IB
|
|
388
|
+
atom coordinates:
|
|
389
|
+
(-0.23048, 0.49810, 0.99711), Element:Ag, 00-th atom.
|
|
390
|
+
( 0.51572, 0.99822, 0.78009), Element:Ag, 01-th atom.
|
|
391
|
+
( 0.50000, 0.50000, 0.50000), Element:I, 02-th atom.
|
|
392
|
+
( 0.03417, 1.00013, 1.05597), Element:I, 03-th atom.
|
|
393
|
+
Found frame atoms:
|
|
394
|
+
( 0.98265, 0.01296 0.97036),
|
|
395
|
+
( 0.51682, 0.56893 0.47023),
|
|
396
|
+
Sum of square distances: 0.0578.
|
|
397
|
+
|
|
398
|
+
Equivalent cell No.16: Original -> Axes exchanged(a,b,c -> a,c,b) -> Axis 'b' inversed. \
|
|
399
|
+
Rough translation: (-0.98265, 0.97036, -0.01296), 0th atom of frame to IA
|
|
400
|
+
atom coordinates:
|
|
401
|
+
(-0.73048, -0.00190, 0.49711), Element:Ag, 00-th atom.
|
|
402
|
+
( 0.01572, 0.49822, 0.28009), Element:Ag, 01-th atom.
|
|
403
|
+
( 0.00000, 0.00000, 0.00000), Element:I, 02-th atom.
|
|
404
|
+
(-0.46583, 0.50013, 0.55597), Element:I, 03-th atom.
|
|
405
|
+
Found frame atoms:
|
|
406
|
+
( 0.98265, 0.01296 0.97036),
|
|
407
|
+
( 0.51682, 0.56893 0.47023),
|
|
408
|
+
Sum of square distances: 0.0578.
|
|
409
|
+
|
|
410
|
+
Equivalent cell No.17: Original -> Axes exchanged(a,b,c -> c,b,a) -> Axis 'b' inversed. \
|
|
411
|
+
Rough translation: (-0.47036, 0.51296, -0.48265), 0th atom of frame to IB
|
|
412
|
+
atom coordinates:
|
|
413
|
+
( 0.50190, 0.00289, -0.23048), Element:Ag, 00-th atom.
|
|
414
|
+
( 0.00178, 0.21991, 0.51572), Element:Ag, 01-th atom.
|
|
415
|
+
( 0.50000, 0.50000, 0.50000), Element:I, 02-th atom.
|
|
416
|
+
(-0.00013, -0.05597, 0.03417), Element:I, 03-th atom.
|
|
417
|
+
Found frame atoms:
|
|
418
|
+
( 0.98265, 0.01296 0.97036),
|
|
419
|
+
( 0.51682, 0.56893 0.47023),
|
|
420
|
+
Sum of square distances: 0.0578.
|
|
421
|
+
|
|
422
|
+
Equivalent cell No.17: Original -> Axes exchanged(a,b,c -> c,b,a) -> Axis 'b' inversed. \
|
|
423
|
+
Rough translation: (-0.97036, 0.01296, -0.98265), 0th atom of frame to IA
|
|
424
|
+
atom coordinates:
|
|
425
|
+
( 0.00190, -0.49711, -0.73048), Element:Ag, 00-th atom.
|
|
426
|
+
(-0.49822, -0.28009, 0.01572), Element:Ag, 01-th atom.
|
|
427
|
+
( 0.00000, 0.00000, 0.00000), Element:I, 02-th atom.
|
|
428
|
+
(-0.50013, -0.55597, -0.46583), Element:I, 03-th atom.
|
|
429
|
+
Found frame atoms:
|
|
430
|
+
( 0.98265, 0.01296 0.97036),
|
|
431
|
+
( 0.51682, 0.56893 0.47023),
|
|
432
|
+
Sum of square distances: 0.0578.
|
|
433
|
+
|
|
434
|
+
Equivalent cell No.18: Original -> Axis 'a' inversed -> Axis 'b' inversed. \
|
|
435
|
+
Rough translation: ( 1.48265, 0.51296, -0.47036), 0th atom of frame to IB
|
|
436
|
+
atom coordinates:
|
|
437
|
+
( 1.23048, 0.00289, 0.50190), Element:Ag, 00-th atom.
|
|
438
|
+
( 0.48428, 0.21991, 0.00178), Element:Ag, 01-th atom.
|
|
439
|
+
( 0.50000, 0.50000, 0.50000), Element:I, 02-th atom.
|
|
440
|
+
( 0.96583, -0.05597, -0.00013), Element:I, 03-th atom.
|
|
441
|
+
Found frame atoms:
|
|
442
|
+
( 0.98265, 0.01296 0.97036),
|
|
443
|
+
( 0.51682, 0.56893 0.47023),
|
|
444
|
+
Sum of square distances: 0.0578.
|
|
445
|
+
|
|
446
|
+
Equivalent cell No.18: Original -> Axis 'a' inversed -> Axis 'b' inversed. \
|
|
447
|
+
Rough translation: ( 0.98265, 0.01296, -0.97036), 0th atom of frame to IA
|
|
448
|
+
atom coordinates:
|
|
449
|
+
( 0.73048, -0.49711, 0.00190), Element:Ag, 00-th atom.
|
|
450
|
+
(-0.01572, -0.28009, -0.49822), Element:Ag, 01-th atom.
|
|
451
|
+
( 0.00000, 0.00000, 0.00000), Element:I, 02-th atom.
|
|
452
|
+
( 0.46583, -0.55597, -0.50013), Element:I, 03-th atom.
|
|
453
|
+
Found frame atoms:
|
|
454
|
+
( 0.98265, 0.01296 0.97036),
|
|
455
|
+
( 0.51682, 0.56893 0.47023),
|
|
456
|
+
Sum of square distances: 0.0578.
|
|
457
|
+
|
|
458
|
+
Equivalent cell No.19: Original -> Axes exchanged(a,b,c -> b,c,a) -> Axis 'a' inversed -> Axis 'b' inversed. \
|
|
459
|
+
Rough translation: ( 0.51296, 1.47036, -0.48265), 0th atom of frame to IB
|
|
460
|
+
atom coordinates:
|
|
461
|
+
( 0.00289, 0.49810, -0.23048), Element:Ag, 00-th atom.
|
|
462
|
+
( 0.21991, 0.99822, 0.51572), Element:Ag, 01-th atom.
|
|
463
|
+
( 0.50000, 0.50000, 0.50000), Element:I, 02-th atom.
|
|
464
|
+
(-0.05597, 1.00013, 0.03417), Element:I, 03-th atom.
|
|
465
|
+
Found frame atoms:
|
|
466
|
+
( 0.98265, 0.01296 0.97036),
|
|
467
|
+
( 0.51682, 0.56893 0.47023),
|
|
468
|
+
Sum of square distances: 0.0578.
|
|
469
|
+
|
|
470
|
+
Equivalent cell No.19: Original -> Axes exchanged(a,b,c -> b,c,a) -> Axis 'a' inversed -> Axis 'b' inversed. \
|
|
471
|
+
Rough translation: ( 0.01296, 0.97036, -0.98265), 0th atom of frame to IA
|
|
472
|
+
atom coordinates:
|
|
473
|
+
(-0.49711, -0.00190, -0.73048), Element:Ag, 00-th atom.
|
|
474
|
+
(-0.28009, 0.49822, 0.01572), Element:Ag, 01-th atom.
|
|
475
|
+
( 0.00000, 0.00000, 0.00000), Element:I, 02-th atom.
|
|
476
|
+
(-0.55597, 0.50013, -0.46583), Element:I, 03-th atom.
|
|
477
|
+
Found frame atoms:
|
|
478
|
+
( 0.98265, 0.01296 0.97036),
|
|
479
|
+
( 0.51682, 0.56893 0.47023),
|
|
480
|
+
Sum of square distances: 0.0578.
|
|
481
|
+
|
|
482
|
+
Equivalent cell No.20: Original -> Axes exchanged(a,b,c -> c,a,b) -> Axis 'a' inversed -> Axis 'b' inversed. \
|
|
483
|
+
Rough translation: ( 1.47036, 1.48265, 0.48704), 0th atom of frame to IB
|
|
484
|
+
atom coordinates:
|
|
485
|
+
( 0.49810, 1.23048, 0.99711), Element:Ag, 00-th atom.
|
|
486
|
+
( 0.99822, 0.48428, 0.78009), Element:Ag, 01-th atom.
|
|
487
|
+
( 0.50000, 0.50000, 0.50000), Element:I, 02-th atom.
|
|
488
|
+
( 1.00013, 0.96583, 1.05597), Element:I, 03-th atom.
|
|
489
|
+
Found frame atoms:
|
|
490
|
+
( 0.98265, 0.01296 0.97036),
|
|
491
|
+
( 0.51682, 0.56893 0.47023),
|
|
492
|
+
Sum of square distances: 0.0578.
|
|
493
|
+
|
|
494
|
+
Equivalent cell No.20: Original -> Axes exchanged(a,b,c -> c,a,b) -> Axis 'a' inversed -> Axis 'b' inversed. \
|
|
495
|
+
Rough translation: ( 0.97036, 0.98265, -0.01296), 0th atom of frame to IA
|
|
496
|
+
atom coordinates:
|
|
497
|
+
(-0.00190, 0.73048, 0.49711), Element:Ag, 00-th atom.
|
|
498
|
+
( 0.49822, -0.01572, 0.28009), Element:Ag, 01-th atom.
|
|
499
|
+
( 0.00000, 0.00000, 0.00000), Element:I, 02-th atom.
|
|
500
|
+
( 0.50013, 0.46583, 0.55597), Element:I, 03-th atom.
|
|
501
|
+
Found frame atoms:
|
|
502
|
+
( 0.98265, 0.01296 0.97036),
|
|
503
|
+
( 0.51682, 0.56893 0.47023),
|
|
504
|
+
Sum of square distances: 0.0578.
|
|
505
|
+
|
|
506
|
+
Equivalent cell No.21: Original -> Axes exchanged(a,b,c -> b,a,c) -> Axis 'a' inversed -> Axis 'b' inversed. \
|
|
507
|
+
Rough translation: ( 0.51296, 1.48265, -0.47036), 0th atom of frame to IB
|
|
508
|
+
atom coordinates:
|
|
509
|
+
( 0.00289, 1.23048, 0.50190), Element:Ag, 00-th atom.
|
|
510
|
+
( 0.21991, 0.48428, 0.00178), Element:Ag, 01-th atom.
|
|
511
|
+
( 0.50000, 0.50000, 0.50000), Element:I, 02-th atom.
|
|
512
|
+
(-0.05597, 0.96583, -0.00013), Element:I, 03-th atom.
|
|
513
|
+
Found frame atoms:
|
|
514
|
+
( 0.98265, 0.01296 0.97036),
|
|
515
|
+
( 0.51682, 0.56893 0.47023),
|
|
516
|
+
Sum of square distances: 0.0578.
|
|
517
|
+
|
|
518
|
+
Equivalent cell No.21: Original -> Axes exchanged(a,b,c -> b,a,c) -> Axis 'a' inversed -> Axis 'b' inversed. \
|
|
519
|
+
Rough translation: ( 0.01296, 0.98265, -0.97036), 0th atom of frame to IA
|
|
520
|
+
atom coordinates:
|
|
521
|
+
(-0.49711, 0.73048, 0.00190), Element:Ag, 00-th atom.
|
|
522
|
+
(-0.28009, -0.01572, -0.49822), Element:Ag, 01-th atom.
|
|
523
|
+
( 0.00000, 0.00000, 0.00000), Element:I, 02-th atom.
|
|
524
|
+
(-0.55597, 0.46583, -0.50013), Element:I, 03-th atom.
|
|
525
|
+
Found frame atoms:
|
|
526
|
+
( 0.98265, 0.01296 0.97036),
|
|
527
|
+
( 0.51682, 0.56893 0.47023),
|
|
528
|
+
Sum of square distances: 0.0578.
|
|
529
|
+
|
|
530
|
+
Equivalent cell No.22: Original -> Axes exchanged(a,b,c -> a,c,b) -> Axis 'a' inversed -> Axis 'b' inversed. \
|
|
531
|
+
Rough translation: ( 1.48265, 1.47036, 0.48704), 0th atom of frame to IB
|
|
532
|
+
atom coordinates:
|
|
533
|
+
( 1.23048, 0.49810, 0.99711), Element:Ag, 00-th atom.
|
|
534
|
+
( 0.48428, 0.99822, 0.78009), Element:Ag, 01-th atom.
|
|
535
|
+
( 0.50000, 0.50000, 0.50000), Element:I, 02-th atom.
|
|
536
|
+
( 0.96583, 1.00013, 1.05597), Element:I, 03-th atom.
|
|
537
|
+
Found frame atoms:
|
|
538
|
+
( 0.98265, 0.01296 0.97036),
|
|
539
|
+
( 0.51682, 0.56893 0.47023),
|
|
540
|
+
Sum of square distances: 0.0578.
|
|
541
|
+
|
|
542
|
+
Equivalent cell No.22: Original -> Axes exchanged(a,b,c -> a,c,b) -> Axis 'a' inversed -> Axis 'b' inversed. \
|
|
543
|
+
Rough translation: ( 0.98265, 0.97036, -0.01296), 0th atom of frame to IA
|
|
544
|
+
atom coordinates:
|
|
545
|
+
( 0.73048, -0.00190, 0.49711), Element:Ag, 00-th atom.
|
|
546
|
+
(-0.01572, 0.49822, 0.28009), Element:Ag, 01-th atom.
|
|
547
|
+
( 0.00000, 0.00000, 0.00000), Element:I, 02-th atom.
|
|
548
|
+
( 0.46583, 0.50013, 0.55597), Element:I, 03-th atom.
|
|
549
|
+
Found frame atoms:
|
|
550
|
+
( 0.98265, 0.01296 0.97036),
|
|
551
|
+
( 0.51682, 0.56893 0.47023),
|
|
552
|
+
Sum of square distances: 0.0578.
|
|
553
|
+
|
|
554
|
+
Equivalent cell No.23: Original -> Axes exchanged(a,b,c -> c,b,a) -> Axis 'a' inversed -> Axis 'b' inversed. \
|
|
555
|
+
Rough translation: ( 1.47036, 0.51296, -0.48265), 0th atom of frame to IB
|
|
556
|
+
atom coordinates:
|
|
557
|
+
( 0.49810, 0.00289, -0.23048), Element:Ag, 00-th atom.
|
|
558
|
+
( 0.99822, 0.21991, 0.51572), Element:Ag, 01-th atom.
|
|
559
|
+
( 0.50000, 0.50000, 0.50000), Element:I, 02-th atom.
|
|
560
|
+
( 1.00013, -0.05597, 0.03417), Element:I, 03-th atom.
|
|
561
|
+
Found frame atoms:
|
|
562
|
+
( 0.98265, 0.01296 0.97036),
|
|
563
|
+
( 0.51682, 0.56893 0.47023),
|
|
564
|
+
Sum of square distances: 0.0578.
|
|
565
|
+
|
|
566
|
+
Equivalent cell No.23: Original -> Axes exchanged(a,b,c -> c,b,a) -> Axis 'a' inversed -> Axis 'b' inversed. \
|
|
567
|
+
Rough translation: ( 0.97036, 0.01296, -0.98265), 0th atom of frame to IA
|
|
568
|
+
atom coordinates:
|
|
569
|
+
(-0.00190, -0.49711, -0.73048), Element:Ag, 00-th atom.
|
|
570
|
+
( 0.49822, -0.28009, 0.01572), Element:Ag, 01-th atom.
|
|
571
|
+
( 0.00000, 0.00000, 0.00000), Element:I, 02-th atom.
|
|
572
|
+
( 0.50013, -0.55597, -0.46583), Element:I, 03-th atom.
|
|
573
|
+
Found frame atoms:
|
|
574
|
+
( 0.98265, 0.01296 0.97036),
|
|
575
|
+
( 0.51682, 0.56893 0.47023),
|
|
576
|
+
Sum of square distances: 0.0578.
|
|
577
|
+
|
|
578
|
+
Equivalent cell No.24: Original -> Axis 'c' inversed. \
|
|
579
|
+
Rough translation: (-0.48265, 0.48704, 1.47036), 0th atom of frame to IB
|
|
580
|
+
atom coordinates:
|
|
581
|
+
(-0.23048, 0.99711, 0.49810), Element:Ag, 00-th atom.
|
|
582
|
+
( 0.51572, 0.78009, 0.99822), Element:Ag, 01-th atom.
|
|
583
|
+
( 0.50000, 0.50000, 0.50000), Element:I, 02-th atom.
|
|
584
|
+
( 0.03417, 1.05597, 1.00013), Element:I, 03-th atom.
|
|
585
|
+
Found frame atoms:
|
|
586
|
+
( 0.98265, 0.01296 0.97036),
|
|
587
|
+
( 0.51682, 0.56893 0.47023),
|
|
588
|
+
Sum of square distances: 0.0578.
|
|
589
|
+
|
|
590
|
+
Equivalent cell No.24: Original -> Axis 'c' inversed. \
|
|
591
|
+
Rough translation: (-0.98265, -0.01296, 0.97036), 0th atom of frame to IA
|
|
592
|
+
atom coordinates:
|
|
593
|
+
(-0.73048, 0.49711, -0.00190), Element:Ag, 00-th atom.
|
|
594
|
+
( 0.01572, 0.28009, 0.49822), Element:Ag, 01-th atom.
|
|
595
|
+
( 0.00000, 0.00000, 0.00000), Element:I, 02-th atom.
|
|
596
|
+
(-0.46583, 0.55597, 0.50013), Element:I, 03-th atom.
|
|
597
|
+
Found frame atoms:
|
|
598
|
+
( 0.98265, 0.01296 0.97036),
|
|
599
|
+
( 0.51682, 0.56893 0.47023),
|
|
600
|
+
Sum of square distances: 0.0578.
|
|
601
|
+
|
|
602
|
+
Equivalent cell No.25: Original -> Axes exchanged(a,b,c -> b,c,a) -> Axis 'c' inversed. \
|
|
603
|
+
Rough translation: ( 0.48704, -0.47036, 1.48265), 0th atom of frame to IB
|
|
604
|
+
atom coordinates:
|
|
605
|
+
( 0.99711, 0.50190, 1.23048), Element:Ag, 00-th atom.
|
|
606
|
+
( 0.78009, 0.00178, 0.48428), Element:Ag, 01-th atom.
|
|
607
|
+
( 0.50000, 0.50000, 0.50000), Element:I, 02-th atom.
|
|
608
|
+
( 1.05597, -0.00013, 0.96583), Element:I, 03-th atom.
|
|
609
|
+
Found frame atoms:
|
|
610
|
+
( 0.98265, 0.01296 0.97036),
|
|
611
|
+
( 0.51682, 0.56893 0.47023),
|
|
612
|
+
Sum of square distances: 0.0578.
|
|
613
|
+
|
|
614
|
+
Equivalent cell No.25: Original -> Axes exchanged(a,b,c -> b,c,a) -> Axis 'c' inversed. \
|
|
615
|
+
Rough translation: (-0.01296, -0.97036, 0.98265), 0th atom of frame to IA
|
|
616
|
+
atom coordinates:
|
|
617
|
+
( 0.49711, 0.00190, 0.73048), Element:Ag, 00-th atom.
|
|
618
|
+
( 0.28009, -0.49822, -0.01572), Element:Ag, 01-th atom.
|
|
619
|
+
( 0.00000, 0.00000, 0.00000), Element:I, 02-th atom.
|
|
620
|
+
( 0.55597, -0.50013, 0.46583), Element:I, 03-th atom.
|
|
621
|
+
Found frame atoms:
|
|
622
|
+
( 0.98265, 0.01296 0.97036),
|
|
623
|
+
( 0.51682, 0.56893 0.47023),
|
|
624
|
+
Sum of square distances: 0.0578.
|
|
625
|
+
|
|
626
|
+
Equivalent cell No.26: Original -> Axes exchanged(a,b,c -> c,a,b) -> Axis 'c' inversed. \
|
|
627
|
+
Rough translation: (-0.47036, -0.48265, 0.51296), 0th atom of frame to IB
|
|
628
|
+
atom coordinates:
|
|
629
|
+
( 0.50190, -0.23048, 0.00289), Element:Ag, 00-th atom.
|
|
630
|
+
( 0.00178, 0.51572, 0.21991), Element:Ag, 01-th atom.
|
|
631
|
+
( 0.50000, 0.50000, 0.50000), Element:I, 02-th atom.
|
|
632
|
+
(-0.00013, 0.03417, -0.05597), Element:I, 03-th atom.
|
|
633
|
+
Found frame atoms:
|
|
634
|
+
( 0.98265, 0.01296 0.97036),
|
|
635
|
+
( 0.51682, 0.56893 0.47023),
|
|
636
|
+
Sum of square distances: 0.0578.
|
|
637
|
+
|
|
638
|
+
Equivalent cell No.26: Original -> Axes exchanged(a,b,c -> c,a,b) -> Axis 'c' inversed. \
|
|
639
|
+
Rough translation: (-0.97036, -0.98265, 0.01296), 0th atom of frame to IA
|
|
640
|
+
atom coordinates:
|
|
641
|
+
( 0.00190, -0.73048, -0.49711), Element:Ag, 00-th atom.
|
|
642
|
+
(-0.49822, 0.01572, -0.28009), Element:Ag, 01-th atom.
|
|
643
|
+
( 0.00000, 0.00000, 0.00000), Element:I, 02-th atom.
|
|
644
|
+
(-0.50013, -0.46583, -0.55597), Element:I, 03-th atom.
|
|
645
|
+
Found frame atoms:
|
|
646
|
+
( 0.98265, 0.01296 0.97036),
|
|
647
|
+
( 0.51682, 0.56893 0.47023),
|
|
648
|
+
Sum of square distances: 0.0578.
|
|
649
|
+
|
|
650
|
+
Equivalent cell No.27: Original -> Axes exchanged(a,b,c -> b,a,c) -> Axis 'c' inversed. \
|
|
651
|
+
Rough translation: ( 0.48704, -0.48265, 1.47036), 0th atom of frame to IB
|
|
652
|
+
atom coordinates:
|
|
653
|
+
( 0.99711, -0.23048, 0.49810), Element:Ag, 00-th atom.
|
|
654
|
+
( 0.78009, 0.51572, 0.99822), Element:Ag, 01-th atom.
|
|
655
|
+
( 0.50000, 0.50000, 0.50000), Element:I, 02-th atom.
|
|
656
|
+
( 1.05597, 0.03417, 1.00013), Element:I, 03-th atom.
|
|
657
|
+
Found frame atoms:
|
|
658
|
+
( 0.98265, 0.01296 0.97036),
|
|
659
|
+
( 0.51682, 0.56893 0.47023),
|
|
660
|
+
Sum of square distances: 0.0578.
|
|
661
|
+
|
|
662
|
+
Equivalent cell No.27: Original -> Axes exchanged(a,b,c -> b,a,c) -> Axis 'c' inversed. \
|
|
663
|
+
Rough translation: (-0.01296, -0.98265, 0.97036), 0th atom of frame to IA
|
|
664
|
+
atom coordinates:
|
|
665
|
+
( 0.49711, -0.73048, -0.00190), Element:Ag, 00-th atom.
|
|
666
|
+
( 0.28009, 0.01572, 0.49822), Element:Ag, 01-th atom.
|
|
667
|
+
( 0.00000, 0.00000, 0.00000), Element:I, 02-th atom.
|
|
668
|
+
( 0.55597, -0.46583, 0.50013), Element:I, 03-th atom.
|
|
669
|
+
Found frame atoms:
|
|
670
|
+
( 0.98265, 0.01296 0.97036),
|
|
671
|
+
( 0.51682, 0.56893 0.47023),
|
|
672
|
+
Sum of square distances: 0.0578.
|
|
673
|
+
|
|
674
|
+
Equivalent cell No.28: Original -> Axes exchanged(a,b,c -> a,c,b) -> Axis 'c' inversed. \
|
|
675
|
+
Rough translation: (-0.48265, -0.47036, 0.51296), 0th atom of frame to IB
|
|
676
|
+
atom coordinates:
|
|
677
|
+
(-0.23048, 0.50190, 0.00289), Element:Ag, 00-th atom.
|
|
678
|
+
( 0.51572, 0.00178, 0.21991), Element:Ag, 01-th atom.
|
|
679
|
+
( 0.50000, 0.50000, 0.50000), Element:I, 02-th atom.
|
|
680
|
+
( 0.03417, -0.00013, -0.05597), Element:I, 03-th atom.
|
|
681
|
+
Found frame atoms:
|
|
682
|
+
( 0.98265, 0.01296 0.97036),
|
|
683
|
+
( 0.51682, 0.56893 0.47023),
|
|
684
|
+
Sum of square distances: 0.0578.
|
|
685
|
+
|
|
686
|
+
Equivalent cell No.28: Original -> Axes exchanged(a,b,c -> a,c,b) -> Axis 'c' inversed. \
|
|
687
|
+
Rough translation: (-0.98265, -0.97036, 0.01296), 0th atom of frame to IA
|
|
688
|
+
atom coordinates:
|
|
689
|
+
(-0.73048, 0.00190, -0.49711), Element:Ag, 00-th atom.
|
|
690
|
+
( 0.01572, -0.49822, -0.28009), Element:Ag, 01-th atom.
|
|
691
|
+
( 0.00000, 0.00000, 0.00000), Element:I, 02-th atom.
|
|
692
|
+
(-0.46583, -0.50013, -0.55597), Element:I, 03-th atom.
|
|
693
|
+
Found frame atoms:
|
|
694
|
+
( 0.98265, 0.01296 0.97036),
|
|
695
|
+
( 0.51682, 0.56893 0.47023),
|
|
696
|
+
Sum of square distances: 0.0578.
|
|
697
|
+
|
|
698
|
+
Equivalent cell No.29: Original -> Axes exchanged(a,b,c -> c,b,a) -> Axis 'c' inversed. \
|
|
699
|
+
Rough translation: (-0.47036, 0.48704, 1.48265), 0th atom of frame to IB
|
|
700
|
+
atom coordinates:
|
|
701
|
+
( 0.50190, 0.99711, 1.23048), Element:Ag, 00-th atom.
|
|
702
|
+
( 0.00178, 0.78009, 0.48428), Element:Ag, 01-th atom.
|
|
703
|
+
( 0.50000, 0.50000, 0.50000), Element:I, 02-th atom.
|
|
704
|
+
(-0.00013, 1.05597, 0.96583), Element:I, 03-th atom.
|
|
705
|
+
Found frame atoms:
|
|
706
|
+
( 0.98265, 0.01296 0.97036),
|
|
707
|
+
( 0.51682, 0.56893 0.47023),
|
|
708
|
+
Sum of square distances: 0.0578.
|
|
709
|
+
|
|
710
|
+
Equivalent cell No.29: Original -> Axes exchanged(a,b,c -> c,b,a) -> Axis 'c' inversed. \
|
|
711
|
+
Rough translation: (-0.97036, -0.01296, 0.98265), 0th atom of frame to IA
|
|
712
|
+
atom coordinates:
|
|
713
|
+
( 0.00190, 0.49711, 0.73048), Element:Ag, 00-th atom.
|
|
714
|
+
(-0.49822, 0.28009, -0.01572), Element:Ag, 01-th atom.
|
|
715
|
+
( 0.00000, 0.00000, 0.00000), Element:I, 02-th atom.
|
|
716
|
+
(-0.50013, 0.55597, 0.46583), Element:I, 03-th atom.
|
|
717
|
+
Found frame atoms:
|
|
718
|
+
( 0.98265, 0.01296 0.97036),
|
|
719
|
+
( 0.51682, 0.56893 0.47023),
|
|
720
|
+
Sum of square distances: 0.0578.
|
|
721
|
+
|
|
722
|
+
Equivalent cell No.30: Original -> Axis 'a' inversed -> Axis 'c' inversed. \
|
|
723
|
+
Rough translation: ( 1.48265, 0.48704, 1.47036), 0th atom of frame to IB
|
|
724
|
+
atom coordinates:
|
|
725
|
+
( 1.23048, 0.99711, 0.49810), Element:Ag, 00-th atom.
|
|
726
|
+
( 0.48428, 0.78009, 0.99822), Element:Ag, 01-th atom.
|
|
727
|
+
( 0.50000, 0.50000, 0.50000), Element:I, 02-th atom.
|
|
728
|
+
( 0.96583, 1.05597, 1.00013), Element:I, 03-th atom.
|
|
729
|
+
Found frame atoms:
|
|
730
|
+
( 0.98265, 0.01296 0.97036),
|
|
731
|
+
( 0.51682, 0.56893 0.47023),
|
|
732
|
+
Sum of square distances: 0.0578.
|
|
733
|
+
|
|
734
|
+
Equivalent cell No.30: Original -> Axis 'a' inversed -> Axis 'c' inversed. \
|
|
735
|
+
Rough translation: ( 0.98265, -0.01296, 0.97036), 0th atom of frame to IA
|
|
736
|
+
atom coordinates:
|
|
737
|
+
( 0.73048, 0.49711, -0.00190), Element:Ag, 00-th atom.
|
|
738
|
+
(-0.01572, 0.28009, 0.49822), Element:Ag, 01-th atom.
|
|
739
|
+
( 0.00000, 0.00000, 0.00000), Element:I, 02-th atom.
|
|
740
|
+
( 0.46583, 0.55597, 0.50013), Element:I, 03-th atom.
|
|
741
|
+
Found frame atoms:
|
|
742
|
+
( 0.98265, 0.01296 0.97036),
|
|
743
|
+
( 0.51682, 0.56893 0.47023),
|
|
744
|
+
Sum of square distances: 0.0578.
|
|
745
|
+
|
|
746
|
+
Equivalent cell No.31: Original -> Axes exchanged(a,b,c -> b,c,a) -> Axis 'a' inversed -> Axis 'c' inversed. \
|
|
747
|
+
Rough translation: ( 0.51296, -0.47036, 1.48265), 0th atom of frame to IB
|
|
748
|
+
atom coordinates:
|
|
749
|
+
( 0.00289, 0.50190, 1.23048), Element:Ag, 00-th atom.
|
|
750
|
+
( 0.21991, 0.00178, 0.48428), Element:Ag, 01-th atom.
|
|
751
|
+
( 0.50000, 0.50000, 0.50000), Element:I, 02-th atom.
|
|
752
|
+
(-0.05597, -0.00013, 0.96583), Element:I, 03-th atom.
|
|
753
|
+
Found frame atoms:
|
|
754
|
+
( 0.98265, 0.01296 0.97036),
|
|
755
|
+
( 0.51682, 0.56893 0.47023),
|
|
756
|
+
Sum of square distances: 0.0578.
|
|
757
|
+
|
|
758
|
+
Equivalent cell No.31: Original -> Axes exchanged(a,b,c -> b,c,a) -> Axis 'a' inversed -> Axis 'c' inversed. \
|
|
759
|
+
Rough translation: ( 0.01296, -0.97036, 0.98265), 0th atom of frame to IA
|
|
760
|
+
atom coordinates:
|
|
761
|
+
(-0.49711, 0.00190, 0.73048), Element:Ag, 00-th atom.
|
|
762
|
+
(-0.28009, -0.49822, -0.01572), Element:Ag, 01-th atom.
|
|
763
|
+
( 0.00000, 0.00000, 0.00000), Element:I, 02-th atom.
|
|
764
|
+
(-0.55597, -0.50013, 0.46583), Element:I, 03-th atom.
|
|
765
|
+
Found frame atoms:
|
|
766
|
+
( 0.98265, 0.01296 0.97036),
|
|
767
|
+
( 0.51682, 0.56893 0.47023),
|
|
768
|
+
Sum of square distances: 0.0578.
|
|
769
|
+
|
|
770
|
+
Equivalent cell No.32: Original -> Axes exchanged(a,b,c -> c,a,b) -> Axis 'a' inversed -> Axis 'c' inversed. \
|
|
771
|
+
Rough translation: ( 1.47036, -0.48265, 0.51296), 0th atom of frame to IB
|
|
772
|
+
atom coordinates:
|
|
773
|
+
( 0.49810, -0.23048, 0.00289), Element:Ag, 00-th atom.
|
|
774
|
+
( 0.99822, 0.51572, 0.21991), Element:Ag, 01-th atom.
|
|
775
|
+
( 0.50000, 0.50000, 0.50000), Element:I, 02-th atom.
|
|
776
|
+
( 1.00013, 0.03417, -0.05597), Element:I, 03-th atom.
|
|
777
|
+
Found frame atoms:
|
|
778
|
+
( 0.98265, 0.01296 0.97036),
|
|
779
|
+
( 0.51682, 0.56893 0.47023),
|
|
780
|
+
Sum of square distances: 0.0578.
|
|
781
|
+
|
|
782
|
+
Equivalent cell No.32: Original -> Axes exchanged(a,b,c -> c,a,b) -> Axis 'a' inversed -> Axis 'c' inversed. \
|
|
783
|
+
Rough translation: ( 0.97036, -0.98265, 0.01296), 0th atom of frame to IA
|
|
784
|
+
atom coordinates:
|
|
785
|
+
(-0.00190, -0.73048, -0.49711), Element:Ag, 00-th atom.
|
|
786
|
+
( 0.49822, 0.01572, -0.28009), Element:Ag, 01-th atom.
|
|
787
|
+
( 0.00000, 0.00000, 0.00000), Element:I, 02-th atom.
|
|
788
|
+
( 0.50013, -0.46583, -0.55597), Element:I, 03-th atom.
|
|
789
|
+
Found frame atoms:
|
|
790
|
+
( 0.98265, 0.01296 0.97036),
|
|
791
|
+
( 0.51682, 0.56893 0.47023),
|
|
792
|
+
Sum of square distances: 0.0578.
|
|
793
|
+
|
|
794
|
+
Equivalent cell No.33: Original -> Axes exchanged(a,b,c -> b,a,c) -> Axis 'a' inversed -> Axis 'c' inversed. \
|
|
795
|
+
Rough translation: ( 0.51296, -0.48265, 1.47036), 0th atom of frame to IB
|
|
796
|
+
atom coordinates:
|
|
797
|
+
( 0.00289, -0.23048, 0.49810), Element:Ag, 00-th atom.
|
|
798
|
+
( 0.21991, 0.51572, 0.99822), Element:Ag, 01-th atom.
|
|
799
|
+
( 0.50000, 0.50000, 0.50000), Element:I, 02-th atom.
|
|
800
|
+
(-0.05597, 0.03417, 1.00013), Element:I, 03-th atom.
|
|
801
|
+
Found frame atoms:
|
|
802
|
+
( 0.98265, 0.01296 0.97036),
|
|
803
|
+
( 0.51682, 0.56893 0.47023),
|
|
804
|
+
Sum of square distances: 0.0578.
|
|
805
|
+
|
|
806
|
+
Equivalent cell No.33: Original -> Axes exchanged(a,b,c -> b,a,c) -> Axis 'a' inversed -> Axis 'c' inversed. \
|
|
807
|
+
Rough translation: ( 0.01296, -0.98265, 0.97036), 0th atom of frame to IA
|
|
808
|
+
atom coordinates:
|
|
809
|
+
(-0.49711, -0.73048, -0.00190), Element:Ag, 00-th atom.
|
|
810
|
+
(-0.28009, 0.01572, 0.49822), Element:Ag, 01-th atom.
|
|
811
|
+
( 0.00000, 0.00000, 0.00000), Element:I, 02-th atom.
|
|
812
|
+
(-0.55597, -0.46583, 0.50013), Element:I, 03-th atom.
|
|
813
|
+
Found frame atoms:
|
|
814
|
+
( 0.98265, 0.01296 0.97036),
|
|
815
|
+
( 0.51682, 0.56893 0.47023),
|
|
816
|
+
Sum of square distances: 0.0578.
|
|
817
|
+
|
|
818
|
+
Equivalent cell No.34: Original -> Axes exchanged(a,b,c -> a,c,b) -> Axis 'a' inversed -> Axis 'c' inversed. \
|
|
819
|
+
Rough translation: ( 1.48265, -0.47036, 0.51296), 0th atom of frame to IB
|
|
820
|
+
atom coordinates:
|
|
821
|
+
( 1.23048, 0.50190, 0.00289), Element:Ag, 00-th atom.
|
|
822
|
+
( 0.48428, 0.00178, 0.21991), Element:Ag, 01-th atom.
|
|
823
|
+
( 0.50000, 0.50000, 0.50000), Element:I, 02-th atom.
|
|
824
|
+
( 0.96583, -0.00013, -0.05597), Element:I, 03-th atom.
|
|
825
|
+
Found frame atoms:
|
|
826
|
+
( 0.98265, 0.01296 0.97036),
|
|
827
|
+
( 0.51682, 0.56893 0.47023),
|
|
828
|
+
Sum of square distances: 0.0578.
|
|
829
|
+
|
|
830
|
+
Equivalent cell No.34: Original -> Axes exchanged(a,b,c -> a,c,b) -> Axis 'a' inversed -> Axis 'c' inversed. \
|
|
831
|
+
Rough translation: ( 0.98265, -0.97036, 0.01296), 0th atom of frame to IA
|
|
832
|
+
atom coordinates:
|
|
833
|
+
( 0.73048, 0.00190, -0.49711), Element:Ag, 00-th atom.
|
|
834
|
+
(-0.01572, -0.49822, -0.28009), Element:Ag, 01-th atom.
|
|
835
|
+
( 0.00000, 0.00000, 0.00000), Element:I, 02-th atom.
|
|
836
|
+
( 0.46583, -0.50013, -0.55597), Element:I, 03-th atom.
|
|
837
|
+
Found frame atoms:
|
|
838
|
+
( 0.98265, 0.01296 0.97036),
|
|
839
|
+
( 0.51682, 0.56893 0.47023),
|
|
840
|
+
Sum of square distances: 0.0578.
|
|
841
|
+
|
|
842
|
+
Equivalent cell No.35: Original -> Axes exchanged(a,b,c -> c,b,a) -> Axis 'a' inversed -> Axis 'c' inversed. \
|
|
843
|
+
Rough translation: ( 1.47036, 0.48704, 1.48265), 0th atom of frame to IB
|
|
844
|
+
atom coordinates:
|
|
845
|
+
( 0.49810, 0.99711, 1.23048), Element:Ag, 00-th atom.
|
|
846
|
+
( 0.99822, 0.78009, 0.48428), Element:Ag, 01-th atom.
|
|
847
|
+
( 0.50000, 0.50000, 0.50000), Element:I, 02-th atom.
|
|
848
|
+
( 1.00013, 1.05597, 0.96583), Element:I, 03-th atom.
|
|
849
|
+
Found frame atoms:
|
|
850
|
+
( 0.98265, 0.01296 0.97036),
|
|
851
|
+
( 0.51682, 0.56893 0.47023),
|
|
852
|
+
Sum of square distances: 0.0578.
|
|
853
|
+
|
|
854
|
+
Equivalent cell No.35: Original -> Axes exchanged(a,b,c -> c,b,a) -> Axis 'a' inversed -> Axis 'c' inversed. \
|
|
855
|
+
Rough translation: ( 0.97036, -0.01296, 0.98265), 0th atom of frame to IA
|
|
856
|
+
atom coordinates:
|
|
857
|
+
(-0.00190, 0.49711, 0.73048), Element:Ag, 00-th atom.
|
|
858
|
+
( 0.49822, 0.28009, -0.01572), Element:Ag, 01-th atom.
|
|
859
|
+
( 0.00000, 0.00000, 0.00000), Element:I, 02-th atom.
|
|
860
|
+
( 0.50013, 0.55597, 0.46583), Element:I, 03-th atom.
|
|
861
|
+
Found frame atoms:
|
|
862
|
+
( 0.98265, 0.01296 0.97036),
|
|
863
|
+
( 0.51682, 0.56893 0.47023),
|
|
864
|
+
Sum of square distances: 0.0578.
|
|
865
|
+
|
|
866
|
+
Equivalent cell No.36: Original -> Axis 'b' inversed -> Axis 'c' inversed. \
|
|
867
|
+
Rough translation: (-0.48265, 0.51296, 1.47036), 0th atom of frame to IB
|
|
868
|
+
atom coordinates:
|
|
869
|
+
(-0.23048, 0.00289, 0.49810), Element:Ag, 00-th atom.
|
|
870
|
+
( 0.51572, 0.21991, 0.99822), Element:Ag, 01-th atom.
|
|
871
|
+
( 0.50000, 0.50000, 0.50000), Element:I, 02-th atom.
|
|
872
|
+
( 0.03417, -0.05597, 1.00013), Element:I, 03-th atom.
|
|
873
|
+
Found frame atoms:
|
|
874
|
+
( 0.98265, 0.01296 0.97036),
|
|
875
|
+
( 0.51682, 0.56893 0.47023),
|
|
876
|
+
Sum of square distances: 0.0578.
|
|
877
|
+
|
|
878
|
+
Equivalent cell No.36: Original -> Axis 'b' inversed -> Axis 'c' inversed. \
|
|
879
|
+
Rough translation: (-0.98265, 0.01296, 0.97036), 0th atom of frame to IA
|
|
880
|
+
atom coordinates:
|
|
881
|
+
(-0.73048, -0.49711, -0.00190), Element:Ag, 00-th atom.
|
|
882
|
+
( 0.01572, -0.28009, 0.49822), Element:Ag, 01-th atom.
|
|
883
|
+
( 0.00000, 0.00000, 0.00000), Element:I, 02-th atom.
|
|
884
|
+
(-0.46583, -0.55597, 0.50013), Element:I, 03-th atom.
|
|
885
|
+
Found frame atoms:
|
|
886
|
+
( 0.98265, 0.01296 0.97036),
|
|
887
|
+
( 0.51682, 0.56893 0.47023),
|
|
888
|
+
Sum of square distances: 0.0578.
|
|
889
|
+
|
|
890
|
+
Equivalent cell No.37: Original -> Axes exchanged(a,b,c -> b,c,a) -> Axis 'b' inversed -> Axis 'c' inversed. \
|
|
891
|
+
Rough translation: ( 0.48704, 1.47036, 1.48265), 0th atom of frame to IB
|
|
892
|
+
atom coordinates:
|
|
893
|
+
( 0.99711, 0.49810, 1.23048), Element:Ag, 00-th atom.
|
|
894
|
+
( 0.78009, 0.99822, 0.48428), Element:Ag, 01-th atom.
|
|
895
|
+
( 0.50000, 0.50000, 0.50000), Element:I, 02-th atom.
|
|
896
|
+
( 1.05597, 1.00013, 0.96583), Element:I, 03-th atom.
|
|
897
|
+
Found frame atoms:
|
|
898
|
+
( 0.98265, 0.01296 0.97036),
|
|
899
|
+
( 0.51682, 0.56893 0.47023),
|
|
900
|
+
Sum of square distances: 0.0578.
|
|
901
|
+
|
|
902
|
+
Equivalent cell No.37: Original -> Axes exchanged(a,b,c -> b,c,a) -> Axis 'b' inversed -> Axis 'c' inversed. \
|
|
903
|
+
Rough translation: (-0.01296, 0.97036, 0.98265), 0th atom of frame to IA
|
|
904
|
+
atom coordinates:
|
|
905
|
+
( 0.49711, -0.00190, 0.73048), Element:Ag, 00-th atom.
|
|
906
|
+
( 0.28009, 0.49822, -0.01572), Element:Ag, 01-th atom.
|
|
907
|
+
( 0.00000, 0.00000, 0.00000), Element:I, 02-th atom.
|
|
908
|
+
( 0.55597, 0.50013, 0.46583), Element:I, 03-th atom.
|
|
909
|
+
Found frame atoms:
|
|
910
|
+
( 0.98265, 0.01296 0.97036),
|
|
911
|
+
( 0.51682, 0.56893 0.47023),
|
|
912
|
+
Sum of square distances: 0.0578.
|
|
913
|
+
|
|
914
|
+
Equivalent cell No.38: Original -> Axes exchanged(a,b,c -> c,a,b) -> Axis 'b' inversed -> Axis 'c' inversed. \
|
|
915
|
+
Rough translation: (-0.47036, 1.48265, 0.51296), 0th atom of frame to IB
|
|
916
|
+
atom coordinates:
|
|
917
|
+
( 0.50190, 1.23048, 0.00289), Element:Ag, 00-th atom.
|
|
918
|
+
( 0.00178, 0.48428, 0.21991), Element:Ag, 01-th atom.
|
|
919
|
+
( 0.50000, 0.50000, 0.50000), Element:I, 02-th atom.
|
|
920
|
+
(-0.00013, 0.96583, -0.05597), Element:I, 03-th atom.
|
|
921
|
+
Found frame atoms:
|
|
922
|
+
( 0.98265, 0.01296 0.97036),
|
|
923
|
+
( 0.51682, 0.56893 0.47023),
|
|
924
|
+
Sum of square distances: 0.0578.
|
|
925
|
+
|
|
926
|
+
Equivalent cell No.38: Original -> Axes exchanged(a,b,c -> c,a,b) -> Axis 'b' inversed -> Axis 'c' inversed. \
|
|
927
|
+
Rough translation: (-0.97036, 0.98265, 0.01296), 0th atom of frame to IA
|
|
928
|
+
atom coordinates:
|
|
929
|
+
( 0.00190, 0.73048, -0.49711), Element:Ag, 00-th atom.
|
|
930
|
+
(-0.49822, -0.01572, -0.28009), Element:Ag, 01-th atom.
|
|
931
|
+
( 0.00000, 0.00000, 0.00000), Element:I, 02-th atom.
|
|
932
|
+
(-0.50013, 0.46583, -0.55597), Element:I, 03-th atom.
|
|
933
|
+
Found frame atoms:
|
|
934
|
+
( 0.98265, 0.01296 0.97036),
|
|
935
|
+
( 0.51682, 0.56893 0.47023),
|
|
936
|
+
Sum of square distances: 0.0578.
|
|
937
|
+
|
|
938
|
+
Equivalent cell No.39: Original -> Axes exchanged(a,b,c -> b,a,c) -> Axis 'b' inversed -> Axis 'c' inversed. \
|
|
939
|
+
Rough translation: ( 0.48704, 1.48265, 1.47036), 0th atom of frame to IB
|
|
940
|
+
atom coordinates:
|
|
941
|
+
( 0.99711, 1.23048, 0.49810), Element:Ag, 00-th atom.
|
|
942
|
+
( 0.78009, 0.48428, 0.99822), Element:Ag, 01-th atom.
|
|
943
|
+
( 0.50000, 0.50000, 0.50000), Element:I, 02-th atom.
|
|
944
|
+
( 1.05597, 0.96583, 1.00013), Element:I, 03-th atom.
|
|
945
|
+
Found frame atoms:
|
|
946
|
+
( 0.98265, 0.01296 0.97036),
|
|
947
|
+
( 0.51682, 0.56893 0.47023),
|
|
948
|
+
Sum of square distances: 0.0578.
|
|
949
|
+
|
|
950
|
+
Equivalent cell No.39: Original -> Axes exchanged(a,b,c -> b,a,c) -> Axis 'b' inversed -> Axis 'c' inversed. \
|
|
951
|
+
Rough translation: (-0.01296, 0.98265, 0.97036), 0th atom of frame to IA
|
|
952
|
+
atom coordinates:
|
|
953
|
+
( 0.49711, 0.73048, -0.00190), Element:Ag, 00-th atom.
|
|
954
|
+
( 0.28009, -0.01572, 0.49822), Element:Ag, 01-th atom.
|
|
955
|
+
( 0.00000, 0.00000, 0.00000), Element:I, 02-th atom.
|
|
956
|
+
( 0.55597, 0.46583, 0.50013), Element:I, 03-th atom.
|
|
957
|
+
Found frame atoms:
|
|
958
|
+
( 0.98265, 0.01296 0.97036),
|
|
959
|
+
( 0.51682, 0.56893 0.47023),
|
|
960
|
+
Sum of square distances: 0.0578.
|
|
961
|
+
|
|
962
|
+
Equivalent cell No.40: Original -> Axes exchanged(a,b,c -> a,c,b) -> Axis 'b' inversed -> Axis 'c' inversed. \
|
|
963
|
+
Rough translation: (-0.48265, 1.47036, 0.51296), 0th atom of frame to IB
|
|
964
|
+
atom coordinates:
|
|
965
|
+
(-0.23048, 0.49810, 0.00289), Element:Ag, 00-th atom.
|
|
966
|
+
( 0.51572, 0.99822, 0.21991), Element:Ag, 01-th atom.
|
|
967
|
+
( 0.50000, 0.50000, 0.50000), Element:I, 02-th atom.
|
|
968
|
+
( 0.03417, 1.00013, -0.05597), Element:I, 03-th atom.
|
|
969
|
+
Found frame atoms:
|
|
970
|
+
( 0.98265, 0.01296 0.97036),
|
|
971
|
+
( 0.51682, 0.56893 0.47023),
|
|
972
|
+
Sum of square distances: 0.0578.
|
|
973
|
+
|
|
974
|
+
Equivalent cell No.40: Original -> Axes exchanged(a,b,c -> a,c,b) -> Axis 'b' inversed -> Axis 'c' inversed. \
|
|
975
|
+
Rough translation: (-0.98265, 0.97036, 0.01296), 0th atom of frame to IA
|
|
976
|
+
atom coordinates:
|
|
977
|
+
(-0.73048, -0.00190, -0.49711), Element:Ag, 00-th atom.
|
|
978
|
+
( 0.01572, 0.49822, -0.28009), Element:Ag, 01-th atom.
|
|
979
|
+
( 0.00000, 0.00000, 0.00000), Element:I, 02-th atom.
|
|
980
|
+
(-0.46583, 0.50013, -0.55597), Element:I, 03-th atom.
|
|
981
|
+
Found frame atoms:
|
|
982
|
+
( 0.98265, 0.01296 0.97036),
|
|
983
|
+
( 0.51682, 0.56893 0.47023),
|
|
984
|
+
Sum of square distances: 0.0578.
|
|
985
|
+
|
|
986
|
+
Equivalent cell No.41: Original -> Axes exchanged(a,b,c -> c,b,a) -> Axis 'b' inversed -> Axis 'c' inversed. \
|
|
987
|
+
Rough translation: (-0.47036, 0.51296, 1.48265), 0th atom of frame to IB
|
|
988
|
+
atom coordinates:
|
|
989
|
+
( 0.50190, 0.00289, 1.23048), Element:Ag, 00-th atom.
|
|
990
|
+
( 0.00178, 0.21991, 0.48428), Element:Ag, 01-th atom.
|
|
991
|
+
( 0.50000, 0.50000, 0.50000), Element:I, 02-th atom.
|
|
992
|
+
(-0.00013, -0.05597, 0.96583), Element:I, 03-th atom.
|
|
993
|
+
Found frame atoms:
|
|
994
|
+
( 0.98265, 0.01296 0.97036),
|
|
995
|
+
( 0.51682, 0.56893 0.47023),
|
|
996
|
+
Sum of square distances: 0.0578.
|
|
997
|
+
|
|
998
|
+
Equivalent cell No.41: Original -> Axes exchanged(a,b,c -> c,b,a) -> Axis 'b' inversed -> Axis 'c' inversed. \
|
|
999
|
+
Rough translation: (-0.97036, 0.01296, 0.98265), 0th atom of frame to IA
|
|
1000
|
+
atom coordinates:
|
|
1001
|
+
( 0.00190, -0.49711, 0.73048), Element:Ag, 00-th atom.
|
|
1002
|
+
(-0.49822, -0.28009, -0.01572), Element:Ag, 01-th atom.
|
|
1003
|
+
( 0.00000, 0.00000, 0.00000), Element:I, 02-th atom.
|
|
1004
|
+
(-0.50013, -0.55597, 0.46583), Element:I, 03-th atom.
|
|
1005
|
+
Found frame atoms:
|
|
1006
|
+
( 0.98265, 0.01296 0.97036),
|
|
1007
|
+
( 0.51682, 0.56893 0.47023),
|
|
1008
|
+
Sum of square distances: 0.0578.
|
|
1009
|
+
|
|
1010
|
+
Equivalent cell No.42: Original -> Axis 'a' inversed -> Axis 'b' inversed -> Axis 'c' inversed. \
|
|
1011
|
+
Rough translation: ( 1.48265, 0.51296, 1.47036), 0th atom of frame to IB
|
|
1012
|
+
atom coordinates:
|
|
1013
|
+
( 1.23048, 0.00289, 0.49810), Element:Ag, 00-th atom.
|
|
1014
|
+
( 0.48428, 0.21991, 0.99822), Element:Ag, 01-th atom.
|
|
1015
|
+
( 0.50000, 0.50000, 0.50000), Element:I, 02-th atom.
|
|
1016
|
+
( 0.96583, -0.05597, 1.00013), Element:I, 03-th atom.
|
|
1017
|
+
Found frame atoms:
|
|
1018
|
+
( 0.98265, 0.01296 0.97036),
|
|
1019
|
+
( 0.51682, 0.56893 0.47023),
|
|
1020
|
+
Sum of square distances: 0.0578.
|
|
1021
|
+
|
|
1022
|
+
Equivalent cell No.42: Original -> Axis 'a' inversed -> Axis 'b' inversed -> Axis 'c' inversed. \
|
|
1023
|
+
Rough translation: ( 0.98265, 0.01296, 0.97036), 0th atom of frame to IA
|
|
1024
|
+
atom coordinates:
|
|
1025
|
+
( 0.73048, -0.49711, -0.00190), Element:Ag, 00-th atom.
|
|
1026
|
+
(-0.01572, -0.28009, 0.49822), Element:Ag, 01-th atom.
|
|
1027
|
+
( 0.00000, 0.00000, 0.00000), Element:I, 02-th atom.
|
|
1028
|
+
( 0.46583, -0.55597, 0.50013), Element:I, 03-th atom.
|
|
1029
|
+
Found frame atoms:
|
|
1030
|
+
( 0.98265, 0.01296 0.97036),
|
|
1031
|
+
( 0.51682, 0.56893 0.47023),
|
|
1032
|
+
Sum of square distances: 0.0578.
|
|
1033
|
+
|
|
1034
|
+
Equivalent cell No.43: Original -> Axes exchanged(a,b,c -> b,c,a) -> Axis 'a' inversed -> Axis 'b' inversed -> Axis 'c' inversed. \
|
|
1035
|
+
Rough translation: ( 0.51296, 1.47036, 1.48265), 0th atom of frame to IB
|
|
1036
|
+
atom coordinates:
|
|
1037
|
+
( 0.00289, 0.49810, 1.23048), Element:Ag, 00-th atom.
|
|
1038
|
+
( 0.21991, 0.99822, 0.48428), Element:Ag, 01-th atom.
|
|
1039
|
+
( 0.50000, 0.50000, 0.50000), Element:I, 02-th atom.
|
|
1040
|
+
(-0.05597, 1.00013, 0.96583), Element:I, 03-th atom.
|
|
1041
|
+
Found frame atoms:
|
|
1042
|
+
( 0.98265, 0.01296 0.97036),
|
|
1043
|
+
( 0.51682, 0.56893 0.47023),
|
|
1044
|
+
Sum of square distances: 0.0578.
|
|
1045
|
+
|
|
1046
|
+
Equivalent cell No.43: Original -> Axes exchanged(a,b,c -> b,c,a) -> Axis 'a' inversed -> Axis 'b' inversed -> Axis 'c' inversed. \
|
|
1047
|
+
Rough translation: ( 0.01296, 0.97036, 0.98265), 0th atom of frame to IA
|
|
1048
|
+
atom coordinates:
|
|
1049
|
+
(-0.49711, -0.00190, 0.73048), Element:Ag, 00-th atom.
|
|
1050
|
+
(-0.28009, 0.49822, -0.01572), Element:Ag, 01-th atom.
|
|
1051
|
+
( 0.00000, 0.00000, 0.00000), Element:I, 02-th atom.
|
|
1052
|
+
(-0.55597, 0.50013, 0.46583), Element:I, 03-th atom.
|
|
1053
|
+
Found frame atoms:
|
|
1054
|
+
( 0.98265, 0.01296 0.97036),
|
|
1055
|
+
( 0.51682, 0.56893 0.47023),
|
|
1056
|
+
Sum of square distances: 0.0578.
|
|
1057
|
+
|
|
1058
|
+
Equivalent cell No.44: Original -> Axes exchanged(a,b,c -> c,a,b) -> Axis 'a' inversed -> Axis 'b' inversed -> Axis 'c' inversed. \
|
|
1059
|
+
Rough translation: ( 1.47036, 1.48265, 0.51296), 0th atom of frame to IB
|
|
1060
|
+
atom coordinates:
|
|
1061
|
+
( 0.49810, 1.23048, 0.00289), Element:Ag, 00-th atom.
|
|
1062
|
+
( 0.99822, 0.48428, 0.21991), Element:Ag, 01-th atom.
|
|
1063
|
+
( 0.50000, 0.50000, 0.50000), Element:I, 02-th atom.
|
|
1064
|
+
( 1.00013, 0.96583, -0.05597), Element:I, 03-th atom.
|
|
1065
|
+
Found frame atoms:
|
|
1066
|
+
( 0.98265, 0.01296 0.97036),
|
|
1067
|
+
( 0.51682, 0.56893 0.47023),
|
|
1068
|
+
Sum of square distances: 0.0578.
|
|
1069
|
+
|
|
1070
|
+
Equivalent cell No.44: Original -> Axes exchanged(a,b,c -> c,a,b) -> Axis 'a' inversed -> Axis 'b' inversed -> Axis 'c' inversed. \
|
|
1071
|
+
Rough translation: ( 0.97036, 0.98265, 0.01296), 0th atom of frame to IA
|
|
1072
|
+
atom coordinates:
|
|
1073
|
+
(-0.00190, 0.73048, -0.49711), Element:Ag, 00-th atom.
|
|
1074
|
+
( 0.49822, -0.01572, -0.28009), Element:Ag, 01-th atom.
|
|
1075
|
+
( 0.00000, 0.00000, 0.00000), Element:I, 02-th atom.
|
|
1076
|
+
( 0.50013, 0.46583, -0.55597), Element:I, 03-th atom.
|
|
1077
|
+
Found frame atoms:
|
|
1078
|
+
( 0.98265, 0.01296 0.97036),
|
|
1079
|
+
( 0.51682, 0.56893 0.47023),
|
|
1080
|
+
Sum of square distances: 0.0578.
|
|
1081
|
+
|
|
1082
|
+
Equivalent cell No.45: Original -> Axes exchanged(a,b,c -> b,a,c) -> Axis 'a' inversed -> Axis 'b' inversed -> Axis 'c' inversed. \
|
|
1083
|
+
Rough translation: ( 0.51296, 1.48265, 1.47036), 0th atom of frame to IB
|
|
1084
|
+
atom coordinates:
|
|
1085
|
+
( 0.00289, 1.23048, 0.49810), Element:Ag, 00-th atom.
|
|
1086
|
+
( 0.21991, 0.48428, 0.99822), Element:Ag, 01-th atom.
|
|
1087
|
+
( 0.50000, 0.50000, 0.50000), Element:I, 02-th atom.
|
|
1088
|
+
(-0.05597, 0.96583, 1.00013), Element:I, 03-th atom.
|
|
1089
|
+
Found frame atoms:
|
|
1090
|
+
( 0.98265, 0.01296 0.97036),
|
|
1091
|
+
( 0.51682, 0.56893 0.47023),
|
|
1092
|
+
Sum of square distances: 0.0578.
|
|
1093
|
+
|
|
1094
|
+
Equivalent cell No.45: Original -> Axes exchanged(a,b,c -> b,a,c) -> Axis 'a' inversed -> Axis 'b' inversed -> Axis 'c' inversed. \
|
|
1095
|
+
Rough translation: ( 0.01296, 0.98265, 0.97036), 0th atom of frame to IA
|
|
1096
|
+
atom coordinates:
|
|
1097
|
+
(-0.49711, 0.73048, -0.00190), Element:Ag, 00-th atom.
|
|
1098
|
+
(-0.28009, -0.01572, 0.49822), Element:Ag, 01-th atom.
|
|
1099
|
+
( 0.00000, 0.00000, 0.00000), Element:I, 02-th atom.
|
|
1100
|
+
(-0.55597, 0.46583, 0.50013), Element:I, 03-th atom.
|
|
1101
|
+
Found frame atoms:
|
|
1102
|
+
( 0.98265, 0.01296 0.97036),
|
|
1103
|
+
( 0.51682, 0.56893 0.47023),
|
|
1104
|
+
Sum of square distances: 0.0578.
|
|
1105
|
+
|
|
1106
|
+
Equivalent cell No.46: Original -> Axes exchanged(a,b,c -> a,c,b) -> Axis 'a' inversed -> Axis 'b' inversed -> Axis 'c' inversed. \
|
|
1107
|
+
Rough translation: ( 1.48265, 1.47036, 0.51296), 0th atom of frame to IB
|
|
1108
|
+
atom coordinates:
|
|
1109
|
+
( 1.23048, 0.49810, 0.00289), Element:Ag, 00-th atom.
|
|
1110
|
+
( 0.48428, 0.99822, 0.21991), Element:Ag, 01-th atom.
|
|
1111
|
+
( 0.50000, 0.50000, 0.50000), Element:I, 02-th atom.
|
|
1112
|
+
( 0.96583, 1.00013, -0.05597), Element:I, 03-th atom.
|
|
1113
|
+
Found frame atoms:
|
|
1114
|
+
( 0.98265, 0.01296 0.97036),
|
|
1115
|
+
( 0.51682, 0.56893 0.47023),
|
|
1116
|
+
Sum of square distances: 0.0578.
|
|
1117
|
+
|
|
1118
|
+
Equivalent cell No.46: Original -> Axes exchanged(a,b,c -> a,c,b) -> Axis 'a' inversed -> Axis 'b' inversed -> Axis 'c' inversed. \
|
|
1119
|
+
Rough translation: ( 0.98265, 0.97036, 0.01296), 0th atom of frame to IA
|
|
1120
|
+
atom coordinates:
|
|
1121
|
+
( 0.73048, -0.00190, -0.49711), Element:Ag, 00-th atom.
|
|
1122
|
+
(-0.01572, 0.49822, -0.28009), Element:Ag, 01-th atom.
|
|
1123
|
+
( 0.00000, 0.00000, 0.00000), Element:I, 02-th atom.
|
|
1124
|
+
( 0.46583, 0.50013, -0.55597), Element:I, 03-th atom.
|
|
1125
|
+
Found frame atoms:
|
|
1126
|
+
( 0.98265, 0.01296 0.97036),
|
|
1127
|
+
( 0.51682, 0.56893 0.47023),
|
|
1128
|
+
Sum of square distances: 0.0578.
|
|
1129
|
+
|
|
1130
|
+
Equivalent cell No.47: Original -> Axes exchanged(a,b,c -> c,b,a) -> Axis 'a' inversed -> Axis 'b' inversed -> Axis 'c' inversed. \
|
|
1131
|
+
Rough translation: ( 1.47036, 0.51296, 1.48265), 0th atom of frame to IB
|
|
1132
|
+
atom coordinates:
|
|
1133
|
+
( 0.49810, 0.00289, 1.23048), Element:Ag, 00-th atom.
|
|
1134
|
+
( 0.99822, 0.21991, 0.48428), Element:Ag, 01-th atom.
|
|
1135
|
+
( 0.50000, 0.50000, 0.50000), Element:I, 02-th atom.
|
|
1136
|
+
( 1.00013, -0.05597, 0.96583), Element:I, 03-th atom.
|
|
1137
|
+
Found frame atoms:
|
|
1138
|
+
( 0.98265, 0.01296 0.97036),
|
|
1139
|
+
( 0.51682, 0.56893 0.47023),
|
|
1140
|
+
Sum of square distances: 0.0578.
|
|
1141
|
+
|
|
1142
|
+
Equivalent cell No.47: Original -> Axes exchanged(a,b,c -> c,b,a) -> Axis 'a' inversed -> Axis 'b' inversed -> Axis 'c' inversed. \
|
|
1143
|
+
Rough translation: ( 0.97036, 0.01296, 0.98265), 0th atom of frame to IA
|
|
1144
|
+
atom coordinates:
|
|
1145
|
+
(-0.00190, -0.49711, 0.73048), Element:Ag, 00-th atom.
|
|
1146
|
+
( 0.49822, -0.28009, -0.01572), Element:Ag, 01-th atom.
|
|
1147
|
+
( 0.00000, 0.00000, 0.00000), Element:I, 02-th atom.
|
|
1148
|
+
( 0.50013, -0.55597, 0.46583), Element:I, 03-th atom.
|
|
1149
|
+
Found frame atoms:
|
|
1150
|
+
( 0.98265, 0.01296 0.97036),
|
|
1151
|
+
( 0.51682, 0.56893 0.47023),
|
|
1152
|
+
Sum of square distances: 0.0578.
|
|
1153
|
+
|
|
1154
|
+
Chosen cell: Equivalent cell No.47: Original -> Axes exchanged(a,b,c -> c,b,a) -> Axis 'a' inversed -> Axis 'b' inversed -> Axis 'c' inversed.; Rough translation: ( 0.97036, 0.01296, 0.98265), 0th atom of frame to IA; Precise translation: (-0.00007, 0.02798, 0.01708)
|
|
1155
|
+
sum of square distances: 0.057795485176966664
|
|
1156
|
+
Atoms:
|
|
1157
|
+
(-0.00007, 0.02798, 0.01708), element I, IA.
|
|
1158
|
+
( 0.50007, 0.47202, 0.48292), element I, IB.
|
|
1159
|
+
( 0.99803, 0.53087, 0.74757), element Ag, .
|
|
1160
|
+
( 0.49815, 0.74790, 1.00136), element Ag, .
|
|
1161
|
+
|