./iterations/neb0_image04_iter16.sci output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
#MD System 2.0
@Title neb0_image04
@Columns AsymmetricAtom
AtomicNumber int 0
Connections string {{}}
Fractional double {{0.0 0.0 0.0}}
Name string {{}}
Site int 1
Spin double 0.0
WyckoffPosition int -1
@end
@data
14 {} {0.848439434895 0.307170788273 0.0629038268384} Si1 1 0.0 1
14 {} {0.848899168882 0.385151842821 0.444647816993} Si2 2 0.0 1
14 {} {0.098327924531 0.307052091048 0.192981180505} Si3 3 0.0 1
14 {} {0.0985834152469 0.383186689363 0.317776252231} Si4 4 0.0 1
14 {} {0.856564402402 0.541555790816 0.436413991963} Si5 5 0.0 1
14 {} {0.103138866011 0.537344366113 0.30689553447} Si6 6 0.0 1
14 {} {0.848075123644 0.458428261281 0.0657745407215} Si7 7 0.0 1
14 {} {0.844848234424 0.229330773841 0.442126959608} Si8 8 0.0 1
14 {} {0.0991537397244 0.458325197156 0.192653649273} Si9 9 0.0 1
14 {} {0.0947723258354 0.228611448294 0.313974006987} Si10 10 0.0 1
8 {} {0.352848326443 0.592677022181 0.521093756665} O1 11 0.0 1
14 {} {0.338162446663 0.658385676066 0.523443395959} Si11 12 0.0 1
8 {} {0.112131979224 0.589484308667 0.211335484865} O2 13 0.0 1
1 {} {0.0123071436898 0.593610796613 0.151126470975} H1 14 0.0 1
8 {} {0.333892153376 0.177852288275 0.541122861942} O3 15 0.0 1
1 {} {0.932996823952 0.174809411463 0.601593012151} H2 16 0.0 1
8 {} {0.0836709656634 0.176976597329 0.215966396818} O4 17 0.0 1
1 {} {0.182659635756 0.173395376652 0.155875817907} H3 18 0.0 1
14 {} {0.848695768041 0.307716155779 0.564474572539} Si12 19 0.0 1
14 {} {0.84916762823 0.383754432149 0.939085714204} Si13 20 0.0 1
14 {} {0.0985595109507 0.308256741896 0.693955298823} Si14 21 0.0 1
14 {} {0.0995828393939 0.386435526576 0.812344231174} Si15 22 0.0 1
14 {} {0.849398689937 0.536913622289 0.95004373817} Si16 23 0.0 1
14 {} {0.098616536882 0.540554181277 0.824259431161} Si17 24 0.0 1
14 {} {0.850316251473 0.464027891851 0.561795318024} Si18 25 0.0 1
14 {} {0.84490542498 0.228551555209 0.942692935944} Si19 26 0.0 1
14 {} {0.099422591914 0.464545710662 0.691750285809} Si20 27 0.0 1
14 {} {0.0949428436121 0.229498897049 0.814900107525} Si21 28 0.0 1
8 {} {0.361838090334 0.588855618955 0.0462193258791} O5 29 0.0 1
1 {} {0.262070815894 0.593582992643 0.106339376961} H4 30 0.0 1
8 {} {0.123099202041 0.598484433163 0.757291999146} O6 31 0.0 1
1 {} {0.0415775612589 0.625905017964 0.724981477988} H5 32 0.0 1
8 {} {0.333770685735 0.177026805047 0.0411199689331} O7 33 0.0 1
1 {} {0.932830960406 0.173512775559 0.101259812354} H6 34 0.0 1
8 {} {0.0839757640289 0.178727418172 0.714505221475} O8 35 0.0 1
1 {} {0.183370181977 0.175121636267 0.654594261578} H7 36 0.0 1
14 {} {0.348346912615 0.307157674881 0.0629956330204} Si22 37 0.0 1
14 {} {0.349154289369 0.384727366822 0.444055122404} Si23 38 0.0 1
14 {} {0.59842058835 0.30721411328 0.192882435831} Si24 39 0.0 1
14 {} {0.599321981801 0.383386961158 0.317701287875} Si25 40 0.0 1
14 {} {0.353154334305 0.539360815017 0.43360515819} Si26 41 0.0 1
14 {} {0.606105767943 0.538884621511 0.309206852455} Si27 42 0.0 1
14 {} {0.351023235986 0.458312045011 0.0669229067979} Si28 43 0.0 1
14 {} {0.344838796197 0.229092725198 0.442017957948} Si29 44 0.0 1
14 {} {0.600520458832 0.459298765619 0.195544837547} Si30 45 0.0 1
14 {} {0.594877820182 0.228727724069 0.313919999018} Si31 46 0.0 1
8 {} {0.853347592958 0.594151942216 0.526333161571} O9 47 0.0 1
1 {} {0.945234545841 0.621251740425 0.524326042106} H8 48 0.0 1
8 {} {0.614790697245 0.589772354473 0.210205063911} O10 49 0.0 1
1 {} {0.513559390628 0.593939856819 0.150852597428} H9 50 0.0 1
8 {} {0.833784236472 0.178163873258 0.54144602031} O11 51 0.0 1
1 {} {0.432963906526 0.174467023043 0.601337666453} H10 52 0.0 1
8 {} {0.583980198848 0.17711474142 0.215847581384} O12 53 0.0 1
1 {} {0.682894115586 0.173536782207 0.155676379095} H11 54 0.0 1
14 {} {0.348294363395 0.307451402119 0.56441372574} Si32 55 0.0 1
14 {} {0.349664591014 0.383782878145 0.939463051672} Si33 56 0.0 1
14 {} {0.598473128059 0.307918357478 0.693471227673} Si34 57 0.0 1
14 {} {0.599349449427 0.385843038502 0.81218043322} Si35 58 0.0 1
14 {} {0.350165587239 0.536715822312 0.951314513019} Si36 59 0.0 1
14 {} {0.598166466881 0.540096135085 0.822738275605} Si37 60 0.0 1
14 {} {0.350100116475 0.46315755876 0.562674750521} Si38 61 0.0 1
14 {} {0.344864755859 0.228543157734 0.942795900399} Si39 62 0.0 1
14 {} {0.600311801525 0.464194499943 0.691930501017} Si40 63 0.0 1
14 {} {0.594833460148 0.2293136562 0.814888283559} Si41 64 0.0 1
8 {} {0.862307668899 0.589430021076 0.0439593452161} O13 65 0.0 1
1 {} {0.762634227542 0.593600115903 0.104853096198} H12 66 0.0 1
8 {} {0.592741419872 0.595171370119 0.742674693891} O14 67 0.0 1
14 {} {0.602641996616 0.660060155308 0.741857477464} Si42 68 0.0 1
8 {} {0.833924689361 0.177050080519 0.0410569947464} O15 69 0.0 1
1 {} {0.432790242997 0.173481420305 0.101209757937} H13 70 0.0 1
8 {} {0.58380819433 0.178466307205 0.714701511251} O16 71 0.0 1
1 {} {0.683134431658 0.175016875242 0.654672012329} H14 72 0.0 1
7 {} {0.463086777879 0.687090605576 0.636284301722} N 73 0.0 1
1 {} {0.44600307969 0.74029850455 0.646420258191} H16 74 0.0 1
9 {} {0.803344043882 0.675380627672 0.720969888076} F4 75 0.0 1
9 {} {0.355150633454 0.679520166941 0.387595138024} F5 76 0.0 1
9 {} {0.553067615737 0.680679804681 0.876607300056} F3 77 0.0 1
9 {} {0.132569595647 0.667969287531 0.557969694993} F1 78 0.0 1
9 {} {0.427436790339 0.784936082065 0.666543745403} F2 79 0.0 1
9 {} {0.575245221967 0.745885112932 0.516810706732} F6 80 0.0 1
@end
@Columns Cell
Constraints string {a b c A B G}
Origin int {{0 0 0}}
Parameters double {{10.0 10.0 10.0 90.0 90.0 90.0}}
PrimitiveData double {{{1.0 0.0 0.0} {0.0 1.0 0.0} {0.0 0.0 1.0}}}
RotationMatrix double {{{1.0 0.0 0.0} {0.0 1.0 0.0} {0.0 0.0 1.0}}}
SpaceGroup string P1
SpaceGroupNumber int 1
ToCartesians double {{{10.0 0.0 0.0} {0.0 10.0 0.0} {0.0 0.0 10.0}}}
ToFractionals double {{{0.10000000000000001 0.0 0.0} {0.0 0.10000000000000001 0.0} {0.0 0.0 0.10000000000000001}}}
@end
@data
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@end
@Columns AsymmetricBond
Atom1 reference AsymmetricAtom
Atom2 reference AsymmetricAtom
Key int 0
Order int 0
@end
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@end
@Columns Bond
AsymmetricBond reference AsymmetricBond
Atom1 reference Atom
Atom2 reference Atom
CellOffset2 int {{0 0 0}}
Key int 0
@end
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@Columns Subset
Color string {{#65d9f0}}
Criteria string {{}}
DisplayLine int 0
IeqJ int 1
IgtJ int 0
IltJ int 0
Length int 1
Name string {{}}
Table string {{}}
Type string atom
UseColor int 0
@end
@data
@end