crysna 0.0.4

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Files changed (138) hide show
  1. checksums.yaml +7 -0
  2. data/.document +5 -0
  3. data/CHANGES +24 -0
  4. data/Gemfile +26 -0
  5. data/Gemfile.lock +91 -0
  6. data/LICENSE.txt +20 -0
  7. data/README.rdoc +19 -0
  8. data/Rakefile +53 -0
  9. data/VERSION +1 -0
  10. data/bin/checkmodel +66 -0
  11. data/bin/collectcell +92 -0
  12. data/bin/fitframe +68 -0
  13. data/bin/occupiedpolyhedralsite +96 -0
  14. data/bin/occupiedscattersite +77 -0
  15. data/bin/site2poscar +66 -0
  16. data/bin/site2pov +30 -0
  17. data/bin/sitecombination +69 -0
  18. data/bin/sitemigration +80 -0
  19. data/bin/sitemigrationdistance +87 -0
  20. data/bin/siteoperation +109 -0
  21. data/bin/sitesingle +36 -0
  22. data/bin/siteuniq +32 -0
  23. data/bin/symidsite +65 -0
  24. data/bin/transitcell +46 -0
  25. data/crysna.gemspec +219 -0
  26. data/lib/crysna.rb +26 -0
  27. data/lib/crysna/atom.rb +97 -0
  28. data/lib/crysna/cell.rb +314 -0
  29. data/lib/crysna/frameatom.rb +13 -0
  30. data/lib/crysna/frameinterstitialcell.rb +309 -0
  31. data/lib/crysna/interstitialatom.rb +13 -0
  32. data/lib/crysna/modelstructure.rb +333 -0
  33. data/lib/crysna/optionmanager.rb +177 -0
  34. data/lib/crysna/site.rb +35 -0
  35. data/lib/crysna/siteconfiguration.rb +26 -0
  36. data/lib/crysna/sitenamelabeledcell.rb +220 -0
  37. data/lib/crysna/siteoperation.rb +56 -0
  38. data/lib/crysna/sitewithposition.rb +24 -0
  39. data/lib/crysna/transitionfinder.rb +448 -0
  40. data/lib/crysna/transitionfinder/cell.rb +144 -0
  41. data/lib/crysna/transitionfinder/cellmanager.rb +129 -0
  42. data/lib/crysna/transitionfinder/edge.rb +54 -0
  43. data/test/.gitignore +1 -0
  44. data/test/cell_orig/POSCAR +17 -0
  45. data/test/cell_orig/model.yaml +122 -0
  46. data/test/collectcells/.gitignore +2 -0
  47. data/test/collectcells/model.yaml +154 -0
  48. data/test/collectcells/nooutcar/minexpconfiguration.yaml +22 -0
  49. data/test/collectcells/normal-higher/OUTCAR +2406 -0
  50. data/test/collectcells/normal-higher/minexpconfiguration.yaml +22 -0
  51. data/test/collectcells/normal-lower/OUTCAR +2406 -0
  52. data/test/collectcells/normal-lower/minexpconfiguration.yaml +22 -0
  53. data/test/collectcells/normal/OUTCAR +2406 -0
  54. data/test/collectcells/normal/minexpconfiguration.yaml +22 -0
  55. data/test/collectcells/normalB/OUTCAR +2406 -0
  56. data/test/collectcells/normalB/minexpconfiguration.yaml +22 -0
  57. data/test/collectcells/unfinished/OUTCAR +40702 -0
  58. data/test/collectcells/unfinished/minexpconfiguration.yaml +22 -0
  59. data/test/collectcells/unidentified/OUTCAR +3541 -0
  60. data/test/collectcells/unidentified/minexpconfiguration.yaml +2 -0
  61. data/test/fitmodelstructure/.gitignore +1 -0
  62. data/test/fitmodelstructure/AgI/CONTCAR +17 -0
  63. data/test/fitmodelstructure/AgI/fitmodelstructure.log +1161 -0
  64. data/test/fitmodelstructure/AgI/model.yaml +45 -0
  65. data/test/fitmodelstructure/normal/CONTCAR +17 -0
  66. data/test/fitmodelstructure/normal/fitmodelstructure.log +5063 -0
  67. data/test/fitmodelstructure/normal/model.yaml +122 -0
  68. data/test/fitmodelstructure/unidentified/CONTCAR +44 -0
  69. data/test/fitmodelstructure/unidentified/fitmodelstructure.log +8833 -0
  70. data/test/fitmodelstructure/unidentified/model.yaml +154 -0
  71. data/test/helper.rb +17 -0
  72. data/test/identifypolyhedralsites/.gitignore +1 -0
  73. data/test/identifypolyhedralsites/identifyatomsites.log +333 -0
  74. data/test/identifypolyhedralsites/normal/fitmodelstructure.yaml +60 -0
  75. data/test/identifypolyhedralsites/normal/model.yaml +122 -0
  76. data/test/identifypolyhedralsites/unidentified/fitmodelstructure.yaml +2 -0
  77. data/test/identifypolyhedralsites/unidentified/model.yaml +154 -0
  78. data/test/identifypolyhedralsites/volumemismatch/fitmodelstructure.yaml +101 -0
  79. data/test/identifypolyhedralsites/volumemismatch/model.yaml +154 -0
  80. data/test/identifyscattersites/CONTCAR +17 -0
  81. data/test/identifyscattersites/POSCAR +12 -0
  82. data/test/identifyscattersites/fitmodelstructure.log +1 -0
  83. data/test/identifyscattersites/fitmodelstructure.yaml +0 -0
  84. data/test/identifyscattersites/identifyscattersites.yaml +5 -0
  85. data/test/identifyscattersites/model.yaml +45 -0
  86. data/test/minexpconfiguration/.gitignore +1 -0
  87. data/test/minexpconfiguration/collective/AgI/.gitignore +2 -0
  88. data/test/minexpconfiguration/collective/AgI/siteoperations.yaml +51265 -0
  89. data/test/minexpconfiguration/collective/AgI/sitesingle.yaml +15 -0
  90. data/test/minexpconfiguration/collective/AgI/test.sh +2 -0
  91. data/test/minexpconfiguration/normal/identifysites.yaml +22 -0
  92. data/test/minexpconfiguration/normal/minexpconfiguration.log +0 -0
  93. data/test/minexpconfiguration/normal/siteoperations.yaml +1793 -0
  94. data/test/minexpconfiguration/unidentified/identifysites.yaml +2 -0
  95. data/test/minexpconfiguration/unidentified/siteoperations.yaml +1793 -0
  96. data/test/sitecombination/initsites.yaml +7 -0
  97. data/test/sitecombination/initsites_test2.yaml +8 -0
  98. data/test/sitecombination/sitecombination.yaml +29 -0
  99. data/test/siteconfiguration/elements-sitenames.yaml +2 -0
  100. data/test/siteconfiguration/latticeaxes.yaml +3 -0
  101. data/test/siteconfiguration/sitenames-coordinates.yaml +4 -0
  102. data/test/sitemigrationsdistance/model.yaml +45 -0
  103. data/test/siteoperations/.gitignore +2 -0
  104. data/test/siteoperations/model.yaml +43 -0
  105. data/test/siteoperations/symmetryoperations.yaml +1441 -0
  106. data/test/sitesingle/.gitignore +1 -0
  107. data/test/sitesingle/sitecombination.yaml +29 -0
  108. data/test/siteuniq/minexpconfiguration.yaml +15 -0
  109. data/test/siteuniq/siteuniq.yaml +8 -0
  110. data/test/test_atom.rb +206 -0
  111. data/test/test_cell.rb +604 -0
  112. data/test/test_commands.rb +340 -0
  113. data/test/test_crystana.rb +7 -0
  114. data/test/test_frameatom.rb +22 -0
  115. data/test/test_frameinterstitialcell.rb +939 -0
  116. data/test/test_interstitialatom.rb +22 -0
  117. data/test/test_modelstructure.rb +807 -0
  118. data/test/test_optionmanager.rb +172 -0
  119. data/test/test_site.rb +40 -0
  120. data/test/test_siteconfiguration.rb +29 -0
  121. data/test/test_sitenamelabeledcell.rb +528 -0
  122. data/test/test_siteoperation.rb +79 -0
  123. data/test/test_sitewithposition.rb +20 -0
  124. data/test/test_transitionfinder.rb +432 -0
  125. data/test/transitcell/.gitignore +2 -0
  126. data/test/transitcell/collectcells.yaml +51 -0
  127. data/test/transitcell/sitemigrations.yaml +8 -0
  128. data/test/transitcell/siteoperations.yaml +17 -0
  129. data/test/transitcell/transitcell.log +1342 -0
  130. data/test/transitionfinder/collectcells.yaml +81 -0
  131. data/test/transitionfinder/sitemigrations.yaml +33 -0
  132. data/test/transitionfinder/siteoperations.yaml +16 -0
  133. data/test/transitionfinder/test_cell.rb +287 -0
  134. data/test/transitionfinder/test_cellmanager.rb +185 -0
  135. data/test/transitionfinder/test_edge.rb +49 -0
  136. data/test/uniquesitesgenerator/elements-sitenames.yaml +1 -0
  137. data/test/uniquesitesgenerator/siteoperations.yaml +9 -0
  138. metadata +406 -0
data/test/collectcells/unidentified/minexpconfiguration.yaml ADDED
@@ -0,0 +1,2 @@
1
+ --- Structure cannot be identified.
2
+ ...
data/test/fitmodelstructure/.gitignore ADDED
@@ -0,0 +1 @@
1
+ fitmodelstructure.yaml
data/test/fitmodelstructure/AgI/CONTCAR ADDED
@@ -0,0 +1,17 @@
1
+ Generated from by site2poscar.
2
+ 1.00000000000000
3
+ 5.2815302480857316 -0.0109682623825182 0.0296966417391429
4
+ 0.0046979486530071 5.1521377563548096 -0.0197459709323261
5
+ -0.0189378697092417 0.0068809824097968 4.8749877587240036
6
+ Ag I
7
+ 2 2
8
+ Direct
9
+ 0.2521668593677973 0.5100686084449890 0.9722637433626815
10
+ 0.9983686352379522 0.2930454238169418 0.4721429274917170
11
+ 0.9826494191353916 0.0129587424193076 0.9703623011735445
12
+ 0.5168150862588661 0.5689272253187596 0.4702310279720550
13
+
14
+ 0.00000000E+00 0.00000000E+00 0.00000000E+00
15
+ 0.00000000E+00 0.00000000E+00 0.00000000E+00
16
+ 0.00000000E+00 0.00000000E+00 0.00000000E+00
17
+ 0.00000000E+00 0.00000000E+00 0.00000000E+00
data/test/fitmodelstructure/AgI/fitmodelstructure.log ADDED
@@ -0,0 +1,1161 @@
1
+ ==== Detecting frame structure ====
2
+ Equivalent cell No.00: Original. \
3
+ Rough translation: (-0.48265, 0.48704, -0.47036), 0th atom of frame to IB
4
+ atom coordinates:
5
+ (-0.23048, 0.99711, 0.50190), Element:Ag, 00-th atom.
6
+ ( 0.51572, 0.78009, 0.00178), Element:Ag, 01-th atom.
7
+ ( 0.50000, 0.50000, 0.50000), Element:I, 02-th atom.
8
+ ( 0.03417, 1.05597, -0.00013), Element:I, 03-th atom.
9
+ Found frame atoms:
10
+ ( 0.98265, 0.01296 0.97036),
11
+ ( 0.51682, 0.56893 0.47023),
12
+ Sum of square distances: 0.0578.
13
+
14
+ Equivalent cell No.00: Original. \
15
+ Rough translation: (-0.98265, -0.01296, -0.97036), 0th atom of frame to IA
16
+ atom coordinates:
17
+ (-0.73048, 0.49711, 0.00190), Element:Ag, 00-th atom.
18
+ ( 0.01572, 0.28009, -0.49822), Element:Ag, 01-th atom.
19
+ ( 0.00000, 0.00000, 0.00000), Element:I, 02-th atom.
20
+ (-0.46583, 0.55597, -0.50013), Element:I, 03-th atom.
21
+ Found frame atoms:
22
+ ( 0.98265, 0.01296 0.97036),
23
+ ( 0.51682, 0.56893 0.47023),
24
+ Sum of square distances: 0.0578.
25
+
26
+ Equivalent cell No.01: Original -> Axes exchanged(a,b,c -> b,c,a). \
27
+ Rough translation: ( 0.48704, -0.47036, -0.48265), 0th atom of frame to IB
28
+ atom coordinates:
29
+ ( 0.99711, 0.50190, -0.23048), Element:Ag, 00-th atom.
30
+ ( 0.78009, 0.00178, 0.51572), Element:Ag, 01-th atom.
31
+ ( 0.50000, 0.50000, 0.50000), Element:I, 02-th atom.
32
+ ( 1.05597, -0.00013, 0.03417), Element:I, 03-th atom.
33
+ Found frame atoms:
34
+ ( 0.98265, 0.01296 0.97036),
35
+ ( 0.51682, 0.56893 0.47023),
36
+ Sum of square distances: 0.0578.
37
+
38
+ Equivalent cell No.01: Original -> Axes exchanged(a,b,c -> b,c,a). \
39
+ Rough translation: (-0.01296, -0.97036, -0.98265), 0th atom of frame to IA
40
+ atom coordinates:
41
+ ( 0.49711, 0.00190, -0.73048), Element:Ag, 00-th atom.
42
+ ( 0.28009, -0.49822, 0.01572), Element:Ag, 01-th atom.
43
+ ( 0.00000, 0.00000, 0.00000), Element:I, 02-th atom.
44
+ ( 0.55597, -0.50013, -0.46583), Element:I, 03-th atom.
45
+ Found frame atoms:
46
+ ( 0.98265, 0.01296 0.97036),
47
+ ( 0.51682, 0.56893 0.47023),
48
+ Sum of square distances: 0.0578.
49
+
50
+ Equivalent cell No.02: Original -> Axes exchanged(a,b,c -> c,a,b). \
51
+ Rough translation: (-0.47036, -0.48265, 0.48704), 0th atom of frame to IB
52
+ atom coordinates:
53
+ ( 0.50190, -0.23048, 0.99711), Element:Ag, 00-th atom.
54
+ ( 0.00178, 0.51572, 0.78009), Element:Ag, 01-th atom.
55
+ ( 0.50000, 0.50000, 0.50000), Element:I, 02-th atom.
56
+ (-0.00013, 0.03417, 1.05597), Element:I, 03-th atom.
57
+ Found frame atoms:
58
+ ( 0.98265, 0.01296 0.97036),
59
+ ( 0.51682, 0.56893 0.47023),
60
+ Sum of square distances: 0.0578.
61
+
62
+ Equivalent cell No.02: Original -> Axes exchanged(a,b,c -> c,a,b). \
63
+ Rough translation: (-0.97036, -0.98265, -0.01296), 0th atom of frame to IA
64
+ atom coordinates:
65
+ ( 0.00190, -0.73048, 0.49711), Element:Ag, 00-th atom.
66
+ (-0.49822, 0.01572, 0.28009), Element:Ag, 01-th atom.
67
+ ( 0.00000, 0.00000, 0.00000), Element:I, 02-th atom.
68
+ (-0.50013, -0.46583, 0.55597), Element:I, 03-th atom.
69
+ Found frame atoms:
70
+ ( 0.98265, 0.01296 0.97036),
71
+ ( 0.51682, 0.56893 0.47023),
72
+ Sum of square distances: 0.0578.
73
+
74
+ Equivalent cell No.03: Original -> Axes exchanged(a,b,c -> b,a,c). \
75
+ Rough translation: ( 0.48704, -0.48265, -0.47036), 0th atom of frame to IB
76
+ atom coordinates:
77
+ ( 0.99711, -0.23048, 0.50190), Element:Ag, 00-th atom.
78
+ ( 0.78009, 0.51572, 0.00178), Element:Ag, 01-th atom.
79
+ ( 0.50000, 0.50000, 0.50000), Element:I, 02-th atom.
80
+ ( 1.05597, 0.03417, -0.00013), Element:I, 03-th atom.
81
+ 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
+ Equivalent cell No.03: Original -> Axes exchanged(a,b,c -> b,a,c). \
87
+ Rough translation: (-0.01296, -0.98265, -0.97036), 0th atom of frame to IA
88
+ atom coordinates:
89
+ ( 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
+ 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
+ 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
+ ( 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
+ (-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
+