iterations/neb0_image01_iter58.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 {} {0.847942084066 0.306719448062 0.0634239491835} Si1 1 0.0 1
14 {} {0.848038031983 0.385096497541 0.444824717942} Si2 2 0.0 1
14 {} {0.0977780035074 0.306744110372 0.193294647034} Si3 3 0.0 1
14 {} {0.0979060847492 0.383031378421 0.318094105854} Si4 4 0.0 1
14 {} {0.853486297981 0.54066507199 0.435109454061} Si5 5 0.0 1
14 {} {0.102906912964 0.537109406626 0.308668437558} Si6 6 0.0 1
14 {} {0.8499273708 0.458223031046 0.0646599265779} Si7 7 0.0 1
14 {} {0.844362879665 0.228879208775 0.441991525041} Si8 8 0.0 1
14 {} {0.0989736790252 0.458225179262 0.193135864308} Si9 9 0.0 1
14 {} {0.0943940149171 0.228218271857 0.314240978487} Si10 10 0.0 1
8 {} {0.361949846783 0.592951341647 0.51802459024} O1 11 0.0 1
14 {} {0.345065157626 0.656939118855 0.521252476734} Si11 12 0.0 1
8 {} {0.111306502673 0.589583686358 0.213088793268} O2 13 0.0 1
1 {} {0.0115608472244 0.593075819912 0.152764230631} H1 14 0.0 1
8 {} {0.333631415265 0.177681850008 0.541549403242} O3 15 0.0 1
1 {} {0.932833228364 0.174506902244 0.601881386623} H2 16 0.0 1
8 {} {0.0834077750541 0.176568857491 0.2160137161} O4 17 0.0 1
1 {} {0.182393515519 0.173107867284 0.155806408045} H3 18 0.0 1
14 {} {0.847870269753 0.307353505466 0.564247170474} Si12 19 0.0 1
14 {} {0.849143887427 0.383162976815 0.939080928451} Si13 20 0.0 1
14 {} {0.0980699941748 0.307483258009 0.693142192311} Si14 21 0.0 1
14 {} {0.0989617361774 0.385382980572 0.81205354403} Si15 22 0.0 1
14 {} {0.850223799828 0.536933943581 0.948885246278} Si16 23 0.0 1
14 {} {0.0989392192541 0.540637840697 0.822637659204} Si17 24 0.0 1
14 {} {0.849700063299 0.463876395085 0.563165914133} Si18 25 0.0 1
14 {} {0.844315467615 0.228127549751 0.942682154993} Si19 26 0.0 1
14 {} {0.0986648317925 0.464101042336 0.693266866914} Si20 27 0.0 1
14 {} {0.0943550837724 0.228897292405 0.81493192608} Si21 28 0.0 1
8 {} {0.360968613747 0.588626333174 0.0462246817426} O5 29 0.0 1
1 {} {0.261388033122 0.593226297967 0.106199966387} H4 30 0.0 1
8 {} {0.111283127141 0.596405648404 0.742622288904} O6 31 0.0 1
1 {} {0.0145142815006 0.621342069893 0.740910734556} H5 32 0.0 1
8 {} {0.333359733933 0.17644487582 0.041055049909} O7 33 0.0 1
1 {} {0.932497946905 0.173169593241 0.101311866482} H6 34 0.0 1
8 {} {0.083605960656 0.177872435777 0.714952121072} O8 35 0.0 1
1 {} {0.182943124098 0.174536014609 0.654851025328} H7 36 0.0 1
14 {} {0.347734677612 0.306639400862 0.0635034709569} Si22 37 0.0 1
14 {} {0.348279995908 0.384958657212 0.444488369138} Si23 38 0.0 1
14 {} {0.597821059007 0.306629432454 0.19311553502} Si24 39 0.0 1
14 {} {0.598388261846 0.382943431977 0.317710281255} Si25 40 0.0 1
14 {} {0.355271366634 0.538804289477 0.432741460774} Si26 41 0.0 1
14 {} {0.605635867826 0.536863185753 0.307139732488} Si27 42 0.0 1
14 {} {0.348636981619 0.457843517669 0.0658032322927} Si28 43 0.0 1
14 {} {0.344527957504 0.228830458156 0.441951429851} Si29 44 0.0 1
14 {} {0.600168285784 0.458000943609 0.192031378436} Si30 45 0.0 1
14 {} {0.594452603637 0.228140802604 0.314076193688} Si31 46 0.0 1
8 {} {0.842914530874 0.595631123127 0.517670796472} O9 47 0.0 1
1 {} {0.93973508003 0.62099509397 0.517643562148} H8 48 0.0 1
8 {} {0.613630413715 0.588964358372 0.210843403464} O10 49 0.0 1
1 {} {0.512387051777 0.592917369365 0.151797132409} H9 50 0.0 1
8 {} {0.833525034062 0.177774044491 0.541717560846} O11 51 0.0 1
1 {} {0.432863284304 0.174393540714 0.601747833036} H10 52 0.0 1
8 {} {0.58352276449 0.176447303763 0.215954902909} O12 53 0.0 1
1 {} {0.682478177764 0.173046375837 0.155709613273} H11 54 0.0 1
14 {} {0.348067022943 0.307309500092 0.56414686352} Si32 55 0.0 1
14 {} {0.348491128002 0.383051224546 0.939327307836} Si33 56 0.0 1
14 {} {0.597958686788 0.307418485418 0.693308930007} Si34 57 0.0 1
14 {} {0.598788793263 0.38516692041 0.81265994981} Si35 58 0.0 1
14 {} {0.347625450279 0.536486758919 0.950354279836} Si36 59 0.0 1
14 {} {0.597268172862 0.538600469936 0.82498909483} Si37 60 0.0 1
14 {} {0.348990342186 0.463305404144 0.563909962016} Si38 61 0.0 1
14 {} {0.344198575875 0.228078058137 0.942788757266} Si39 62 0.0 1
14 {} {0.599491292877 0.463459427807 0.692734590217} Si40 63 0.0 1
14 {} {0.594277789252 0.228881694566 0.815041664303} Si41 64 0.0 1
8 {} {0.861777107585 0.589376402093 0.0443027750313} O13 65 0.0 1
1 {} {0.761815246172 0.593308348839 0.104624068686} H12 66 0.0 1
8 {} {0.592076114577 0.59361213669 0.743074042432} O14 67 0.0 1
14 {} {0.603337631082 0.657731007317 0.741293413287} Si42 68 0.0 1
8 {} {0.833564178367 0.176521881562 0.0410154571889} O15 69 0.0 1
1 {} {0.432366922295 0.173041952347 0.10126629953} H13 70 0.0 1
8 {} {0.583547139054 0.177878037684 0.715033119879} O16 71 0.0 1
1 {} {0.682898643384 0.174594263849 0.654915920796} H14 72 0.0 1
7 {} {0.46742913285 0.683862807063 0.634672162801} N 73 0.0 1
1 {} {0.457378944995 0.724694546671 0.6404553649} H16 74 0.0 1
9 {} {0.806670261644 0.672092585303 0.721146499823} F4 75 0.0 1
9 {} {0.390912826936 0.680388426624 0.38822736647} F5 76 0.0 1
9 {} {0.562218173303 0.680982953529 0.875321292362} F3 77 0.0 1
9 {} {0.139908004106 0.67029225349 0.535846327477} F1 78 0.0 1
9 {} {0.424814202452 0.793583232775 0.66519013436} F2 79 0.0 1
9 {} {0.579528697476 0.795985112162 0.562913828033} 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
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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