iterations/neb0_image06_iter48.sci output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
#MD System 2.0
@Title neb0_image06
@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 {} {0.84911061202 0.307627208035 0.0634593850368} Si1 1 0.0 1
14 {} {0.849827466336 0.385176066403 0.443883960372} Si2 2 0.0 1
14 {} {0.0990566877717 0.307442354992 0.192149806092} Si3 3 0.0 1
14 {} {0.0991010253276 0.383562746854 0.318323007373} Si4 4 0.0 1
14 {} {0.856386413764 0.540617370811 0.436822937921} Si5 5 0.0 1
14 {} {0.102892317354 0.537607618392 0.307345741374} Si6 6 0.0 1
14 {} {0.849780059873 0.458916915511 0.0660662023704} Si7 7 0.0 1
14 {} {0.845332715924 0.2297082123 0.441959308195} Si8 8 0.0 1
14 {} {0.0998294882255 0.458653910413 0.191853197694} Si9 9 0.0 1
14 {} {0.0951686704953 0.228964552416 0.314081662209} Si10 10 0.0 1
8 {} {0.356263278659 0.592997687531 0.518855038892} O1 11 0.0 1
14 {} {0.317806394613 0.655540718702 0.520571598911} Si11 12 0.0 1
8 {} {0.111378275997 0.59013333843 0.211543043478} O2 13 0.0 1
1 {} {0.0122080258282 0.593198357964 0.150292057987} H1 14 0.0 1
8 {} {0.334579449098 0.178057271462 0.540616909486} O3 15 0.0 1
1 {} {0.933417268547 0.175237900195 0.601326285016} H2 16 0.0 1
8 {} {0.084221035235 0.17713092552 0.216130092101} O4 17 0.0 1
1 {} {0.183099659977 0.173830028015 0.155797880057} H3 18 0.0 1
14 {} {0.849401833026 0.307985950583 0.565510822924} Si12 19 0.0 1
14 {} {0.849479532572 0.38417547574 0.938303158256} Si13 20 0.0 1
14 {} {0.0993436809953 0.308957969427 0.693472141752} Si14 21 0.0 1
14 {} {0.100090852904 0.387404303138 0.813508052186} Si15 22 0.0 1
14 {} {0.850190467721 0.537709632856 0.948095070262} Si16 23 0.0 1
14 {} {0.103660718385 0.542322041471 0.825808496306} Si17 24 0.0 1
14 {} {0.850975869802 0.463838095418 0.563442133795} Si18 25 0.0 1
14 {} {0.845324589816 0.228955691412 0.942398909831} Si19 26 0.0 1
14 {} {0.0997983489749 0.466487506218 0.69173458931} Si20 27 0.0 1
14 {} {0.0955247365958 0.229973715707 0.815190512283} Si21 28 0.0 1
8 {} {0.364410506857 0.589174293923 0.0463730667254} O5 29 0.0 1
1 {} {0.263853139429 0.593641508223 0.105464120069} H4 30 0.0 1
8 {} {0.141549823111 0.602648231102 0.768550799439} O6 31 0.0 1
1 {} {0.0524224445393 0.620369505713 0.720121064287} H5 32 0.0 1
8 {} {0.334359922985 0.177272601288 0.0409296834907} O7 33 0.0 1
1 {} {0.933331701298 0.173953878537 0.101121663044} H6 34 0.0 1
8 {} {0.0845711624842 0.179175129229 0.71436429923} O8 35 0.0 1
1 {} {0.183938304954 0.175729905162 0.654316701448} H7 36 0.0 1
14 {} {0.349120705169 0.30764347368 0.0635158199627} Si22 37 0.0 1
14 {} {0.349077538055 0.385585628265 0.443454421397} Si23 38 0.0 1
14 {} {0.599092342822 0.307719729889 0.192170985595} Si24 39 0.0 1
14 {} {0.599903748897 0.383802789087 0.318862205707} Si25 40 0.0 1
14 {} {0.354722618232 0.537994167897 0.429894648219} Si26 41 0.0 1
14 {} {0.607800175619 0.538957766964 0.309174979885} Si27 42 0.0 1
14 {} {0.35159196718 0.458511203837 0.0686457612764} Si28 43 0.0 1
14 {} {0.345226263379 0.229572837114 0.441754661603} Si29 44 0.0 1
14 {} {0.601785222694 0.459503603308 0.194051039385} Si30 45 0.0 1
14 {} {0.595343523597 0.229279467047 0.314169307156} Si31 46 0.0 1
8 {} {0.857682710218 0.592507658203 0.533169987057} O9 47 0.0 1
1 {} {0.94056601926 0.621105680753 0.519973398896} H8 48 0.0 1
8 {} {0.613725304389 0.591368250394 0.213198443837} O10 49 0.0 1
1 {} {0.513656921343 0.593735766123 0.152337276576} H9 50 0.0 1
8 {} {0.834321951035 0.178256218453 0.54094624375} O11 51 0.0 1
1 {} {0.433597145256 0.174840624517 0.600972945501} H10 52 0.0 1
8 {} {0.584585156519 0.177523629278 0.21603392861} O12 53 0.0 1
1 {} {0.683437855735 0.174177695279 0.155703701009} H11 54 0.0 1
14 {} {0.348891442034 0.30807296925 0.565094764144} Si32 55 0.0 1
14 {} {0.350095806142 0.384347836229 0.939081687181} Si33 56 0.0 1
14 {} {0.599021691951 0.308370288498 0.692878597132} Si34 57 0.0 1
14 {} {0.599461979201 0.386294506815 0.813285219065} Si35 58 0.0 1
14 {} {0.349632190853 0.536391619824 0.951826284549} Si36 59 0.0 1
14 {} {0.597253838698 0.538882022588 0.825292507244} Si37 60 0.0 1
14 {} {0.3497268749 0.46418779497 0.564058731464} Si38 61 0.0 1
14 {} {0.345505858874 0.228932834803 0.942542438242} Si39 62 0.0 1
14 {} {0.600508951959 0.464447325301 0.690416099643} Si40 63 0.0 1
14 {} {0.595323228641 0.22965511902 0.814952818457} Si41 64 0.0 1
8 {} {0.861094574097 0.59025307569 0.0440840536712} O13 65 0.0 1
1 {} {0.762080030184 0.594019392018 0.104980413497} H12 66 0.0 1
8 {} {0.593721208341 0.595349134081 0.742907512664} O14 67 0.0 1
14 {} {0.602401130251 0.65877967617 0.739293741161} Si42 68 0.0 1
8 {} {0.834484715023 0.177298543707 0.0407746131668} O15 69 0.0 1
1 {} {0.433244198739 0.174025634095 0.101263838097} H13 70 0.0 1
8 {} {0.584465130341 0.178668162793 0.714679601902} O16 71 0.0 1
1 {} {0.68367922012 0.175447077883 0.6544338531} H14 72 0.0 1
7 {} {0.472226618948 0.6875532517 0.617816278447} N 73 0.0 1
1 {} {0.431692856188 0.753600217876 0.656485927872} H16 74 0.0 1
9 {} {0.796445666288 0.679720173566 0.716850852974} F4 75 0.0 1
9 {} {0.312363329375 0.679897521492 0.385342261886} F5 76 0.0 1
9 {} {0.539749559458 0.682591810339 0.867606075967} F3 77 0.0 1
9 {} {0.126581008764 0.669552898659 0.573224260868} F1 78 0.0 1
9 {} {0.430153692005 0.791273651953 0.666184644898} F2 79 0.0 1
9 {} {0.599314265328 0.700556948118 0.521081081199} 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
{a b c A B G} {0 0 0} {7.6631 25.3262 10.83726 90 90 90} {{1 0 0} {0 1 0} {0 0 1}} {{1 0 0} {0 1 0} {0 0 1}} P1 1 {{7.6631 0 0} {0 25.3262 0} {0 0 10.83726}} {{0.130495491381 0 0} {0 0.0394848022996 0} {0 0 0.0922742464424}}
@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
@data
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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