iterations/neb0_image01_iter33.sci output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
#MD System 2.0
@Title neb0_image01
@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 {} {0.847823158061 0.30666190165 0.0634241791638} Si1 1 0.0 1
14 {} {0.848038872567 0.385028640687 0.444734440309} Si2 2 0.0 1
14 {} {0.0976898126329 0.30668588359 0.193201681844} Si3 3 0.0 1
14 {} {0.0979678913527 0.382913894091 0.318095114495} Si4 4 0.0 1
14 {} {0.853433204374 0.540661725296 0.434803491936} Si5 5 0.0 1
14 {} {0.103442314631 0.537171121385 0.308931432064} Si6 6 0.0 1
14 {} {0.849271886476 0.457984019352 0.0649492781377} Si7 7 0.0 1
14 {} {0.844258524836 0.228855492015 0.441944516851} Si8 8 0.0 1
14 {} {0.0991530345012 0.458169047402 0.19309665905} Si9 9 0.0 1
14 {} {0.0942773606039 0.228207326585 0.314256219967} Si10 10 0.0 1
8 {} {0.364313851241 0.593430944155 0.517881861027} O1 11 0.0 1
14 {} {0.345410242638 0.657359563808 0.521066137068} Si11 12 0.0 1
8 {} {0.111464992391 0.58952716272 0.212961851042} O2 13 0.0 1
1 {} {0.0116706182441 0.59306901861 0.152582801172} H1 14 0.0 1
8 {} {0.333395830268 0.177636811429 0.541587104418} O3 15 0.0 1
1 {} {0.93265148454 0.174517224449 0.601974838543} H2 16 0.0 1
8 {} {0.0832051713914 0.176556341517 0.21602316108} O4 17 0.0 1
1 {} {0.182234784527 0.173091789097 0.155852091318} H3 18 0.0 1
14 {} {0.847731995782 0.307306176258 0.564245200764} Si12 19 0.0 1
14 {} {0.849068610476 0.383019232163 0.938963631566} Si13 20 0.0 1
14 {} {0.0978199441592 0.30737565913 0.693092529366} Si14 21 0.0 1
14 {} {0.0989281740271 0.385275562755 0.812089220351} Si15 22 0.0 1
14 {} {0.849290594959 0.536805502287 0.948695671045} Si16 23 0.0 1
14 {} {0.098363396438 0.540684413182 0.822457435756} Si17 24 0.0 1
14 {} {0.849737410483 0.463890887088 0.562966544822} Si18 25 0.0 1
14 {} {0.844198567999 0.228107596482 0.942709231462} Si19 26 0.0 1
14 {} {0.098626653571 0.46410533617 0.693371157895} Si20 27 0.0 1
14 {} {0.0942109005017 0.228869140258 0.815016816874} Si21 28 0.0 1
8 {} {0.360991823532 0.588572186126 0.0460647791591} O5 29 0.0 1
1 {} {0.261248240763 0.593138404522 0.106052606948} H4 30 0.0 1
8 {} {0.113193282279 0.596189975957 0.742153461537} O6 31 0.0 1
1 {} {0.015524795161 0.621612051782 0.74008623557} H5 32 0.0 1
8 {} {0.333161964378 0.176436643154 0.0410969654914} O7 33 0.0 1
1 {} {0.932329101811 0.173154588548 0.101396282396} H6 34 0.0 1
8 {} {0.0833985654131 0.177865302678 0.714973234626} O8 35 0.0 1
1 {} {0.182750196 0.174531182296 0.654873753121} H7 36 0.0 1
14 {} {0.347620537674 0.306612481129 0.0634349442051} Si22 37 0.0 1
14 {} {0.34837933214 0.384864401248 0.444404864055} Si23 38 0.0 1
14 {} {0.597737592495 0.306552560519 0.192991139862} Si24 39 0.0 1
14 {} {0.5984553716 0.382753891822 0.317783316754} Si25 40 0.0 1
14 {} {0.355673004596 0.539176962032 0.4332849996} Si26 41 0.0 1
14 {} {0.605109600466 0.53692790567 0.307395100982} Si27 42 0.0 1
14 {} {0.348745432798 0.457866354009 0.0655403763545} Si28 43 0.0 1
14 {} {0.344408708096 0.228763020137 0.441897856026} Si29 44 0.0 1
14 {} {0.599581341987 0.457916765251 0.19245786011} Si30 45 0.0 1
14 {} {0.59434541497 0.228094605613 0.314042424056} Si31 46 0.0 1
8 {} {0.842660993739 0.595761525575 0.517357629989} O9 47 0.0 1
1 {} {0.939944527426 0.620858083558 0.518383679869} H8 48 0.0 1
8 {} {0.613609606452 0.588788707083 0.210509073757} O10 49 0.0 1
1 {} {0.512425345275 0.59282956088 0.151354411474} H9 50 0.0 1
8 {} {0.833353897799 0.177786403168 0.541786750004} O11 51 0.0 1
1 {} {0.432615666167 0.174360971654 0.601815883071} H10 52 0.0 1
8 {} {0.583383228129 0.17640893484 0.215907525578} O12 53 0.0 1
1 {} {0.68232266456 0.172996678595 0.155637993793} H11 54 0.0 1
14 {} {0.347886516505 0.307198668236 0.564257126217} Si32 55 0.0 1
14 {} {0.348451396976 0.383017863999 0.939227574021} Si33 56 0.0 1
14 {} {0.597834056546 0.307392830892 0.693276847835} Si34 57 0.0 1
14 {} {0.598747653815 0.385222793371 0.812617299699} Si35 58 0.0 1
14 {} {0.347183655988 0.536542540511 0.949879830609} Si36 59 0.0 1
14 {} {0.596553752652 0.538954185995 0.824499789021} Si37 60 0.0 1
14 {} {0.349096329403 0.463459502214 0.563774253891} Si38 61 0.0 1
14 {} {0.344055092633 0.22806022493 0.942797912135} Si39 62 0.0 1
14 {} {0.599618451121 0.463676334725 0.692799566578} Si40 63 0.0 1
14 {} {0.594108986469 0.228860573805 0.815151099456} Si41 64 0.0 1
8 {} {0.862043826412 0.589142745976 0.0444049687834} O13 65 0.0 1
1 {} {0.761944229568 0.593188194658 0.104724516965} H12 66 0.0 1
8 {} {0.59140197541 0.594042980459 0.742678743975} O14 67 0.0 1
14 {} {0.604245937004 0.658163176526 0.74089940344} Si42 68 0.0 1
8 {} {0.833407864568 0.176508284771 0.0410755933521} O15 69 0.0 1
1 {} {0.432211112509 0.173009084486 0.101275047428} H13 70 0.0 1
8 {} {0.583329366234 0.177887616559 0.715031904263} O16 71 0.0 1
1 {} {0.682694884823 0.174606765346 0.654910914803} H14 72 0.0 1
7 {} {0.469642024057 0.683893576594 0.633447944913} N 73 0.0 1
1 {} {0.45821667498 0.724957431508 0.640090999092} H16 74 0.0 1
9 {} {0.808168490774 0.672223389051 0.721495206219} F4 75 0.0 1
9 {} {0.391500007605 0.67997444963 0.387707484893} F5 76 0.0 1
9 {} {0.561962043857 0.681117691008 0.874899933965} F3 77 0.0 1
9 {} {0.140224272659 0.670717895768 0.537482135218} F1 78 0.0 1
9 {} {0.423268188913 0.793395358489 0.66649532918} F2 79 0.0 1
9 {} {0.577596353171 0.795432588036 0.565692445496} 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