./iterations/neb0_image02_iter58.sci output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
#MD System 2.0
@Title neb0_image02
@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 {} {0.848313860237 0.307002430306 0.0632086562656} Si1 1 0.0 1
14 {} {0.848519748923 0.385219439519 0.44484846047} Si2 2 0.0 1
14 {} {0.0982004212654 0.306933084264 0.193150170056} Si3 3 0.0 1
14 {} {0.0982961536542 0.383213009714 0.318032414681} Si4 4 0.0 1
14 {} {0.85481047774 0.540888542354 0.435812691546} Si5 5 0.0 1
14 {} {0.102764937185 0.537211157017 0.307857868645} Si6 6 0.0 1
14 {} {0.850644288022 0.458559610558 0.0646986457491} Si7 7 0.0 1
14 {} {0.844806871792 0.229145747543 0.442075863278} Si8 8 0.0 1
14 {} {0.0992771721145 0.458357793927 0.192999977697} Si9 9 0.0 1
14 {} {0.0947293261269 0.228414336287 0.314190816465} Si10 10 0.0 1
8 {} {0.355958566859 0.592164093619 0.520025036252} O1 11 0.0 1
14 {} {0.336687167103 0.656070002162 0.525644087654} Si11 12 0.0 1
8 {} {0.111313826755 0.589713036444 0.212466200287} O2 13 0.0 1
1 {} {0.0116261279439 0.593212910973 0.15205720571} H1 14 0.0 1
8 {} {0.333972464341 0.177802669686 0.541300745587} O3 15 0.0 1
1 {} {0.933082648655 0.1746993624 0.601737079122} H2 16 0.0 1
8 {} {0.0837268577671 0.176735926457 0.21603696045} O4 17 0.0 1
1 {} {0.182685445074 0.173294764644 0.155811418844} H3 18 0.0 1
14 {} {0.848591172268 0.307577755752 0.564534016126} Si12 19 0.0 1
14 {} {0.84929100164 0.383594036869 0.939031249531} Si13 20 0.0 1
14 {} {0.0987229408721 0.307962422729 0.693518025371} Si14 21 0.0 1
14 {} {0.0992400013553 0.386053824084 0.812168164706} Si15 22 0.0 1
14 {} {0.850977942775 0.537309261365 0.948973315732} Si16 23 0.0 1
14 {} {0.100847329839 0.541230003656 0.823606903033} Si17 24 0.0 1
14 {} {0.850095644958 0.464010444078 0.562931876777} Si18 25 0.0 1
14 {} {0.844816562299 0.228363885549 0.94258901227} Si19 26 0.0 1
14 {} {0.0988299843699 0.464817998835 0.693259562683} Si20 27 0.0 1
14 {} {0.0949351145873 0.229208525742 0.814953928726} Si21 28 0.0 1
8 {} {0.36196881124 0.588756727994 0.046585418994} O5 29 0.0 1
1 {} {0.262045306146 0.593494395687 0.106225980271} H4 30 0.0 1
8 {} {0.120306808955 0.597842738333 0.748493755617} O6 31 0.0 1
1 {} {0.0213218048448 0.621819869164 0.738687355373} H5 32 0.0 1
8 {} {0.333838866245 0.176728382588 0.041040273365} O7 33 0.0 1
1 {} {0.932835480769 0.173379263895 0.101271002122} H6 34 0.0 1
8 {} {0.0840181215459 0.178259810692 0.714768400479} O8 35 0.0 1
1 {} {0.183336689968 0.174846213601 0.654671396956} H7 36 0.0 1
14 {} {0.348085473661 0.306907712297 0.0632400631846} Si22 37 0.0 1
14 {} {0.348497638723 0.385090037837 0.4445360373} Si23 38 0.0 1
14 {} {0.598185548185 0.306925519419 0.193001356629} Si24 39 0.0 1
14 {} {0.59871420879 0.383276592692 0.317804863095} Si25 40 0.0 1
14 {} {0.354580674306 0.538610853921 0.432305515128} Si26 41 0.0 1
14 {} {0.606502439428 0.537538843508 0.307838565724} Si27 42 0.0 1
14 {} {0.349607324844 0.458020063279 0.0666348033654} Si28 43 0.0 1
14 {} {0.344792866786 0.229058351411 0.442001524065} Si29 44 0.0 1
14 {} {0.60127983386 0.458532595551 0.192593273497} Si30 45 0.0 1
14 {} {0.594757408187 0.228449561139 0.31415837844} Si31 46 0.0 1
8 {} {0.84815150518 0.594621978433 0.522466571178} O9 47 0.0 1
1 {} {0.941038892439 0.621362471371 0.518546959994} H8 48 0.0 1
8 {} {0.613924377878 0.589662622645 0.21155476573} O10 49 0.0 1
1 {} {0.512790314658 0.593381473127 0.152284847994} H9 50 0.0 1
8 {} {0.833831773183 0.177948413038 0.541538710683} O11 51 0.0 1
1 {} {0.433150220255 0.174498201545 0.601517567917} H10 52 0.0 1
8 {} {0.58390483536 0.176767111098 0.216006981107} O12 53 0.0 1
1 {} {0.682835119468 0.173370496145 0.155744354552} H11 54 0.0 1
14 {} {0.348508054103 0.307545220565 0.564233852007} Si32 55 0.0 1
14 {} {0.348942940701 0.383482994174 0.939338588516} Si33 56 0.0 1
14 {} {0.598434015023 0.307708543405 0.693385618451} Si34 57 0.0 1
14 {} {0.599071096097 0.385505237491 0.812414720648} Si35 58 0.0 1
14 {} {0.348609688239 0.536442861267 0.951306182857} Si36 59 0.0 1
14 {} {0.597949890787 0.538301658299 0.82568176741} Si37 60 0.0 1
14 {} {0.348743122424 0.463337247265 0.5636880279} Si38 61 0.0 1
14 {} {0.344819045966 0.228321372413 0.942690420318} Si39 62 0.0 1
14 {} {0.599558769073 0.463624469079 0.692178175758} Si40 63 0.0 1
14 {} {0.594763587237 0.229126328859 0.814931697935} Si41 64 0.0 1
8 {} {0.861548108222 0.589740244048 0.0443980173106} O13 65 0.0 1
1 {} {0.761722921567 0.593747397184 0.104766785741} H12 66 0.0 1
8 {} {0.593799003783 0.593404724469 0.74421172957} O14 67 0.0 1
14 {} {0.599382473734 0.657680340133 0.743192914721} Si42 68 0.0 1
8 {} {0.833913781621 0.17677874726 0.0409835675095} O15 69 0.0 1
1 {} {0.432775445579 0.173332829088 0.101302107683} H13 70 0.0 1
8 {} {0.583900169965 0.178137903652 0.714901282699} O16 71 0.0 1
1 {} {0.683206312438 0.174821434083 0.65475967146} H14 72 0.0 1
7 {} {0.458877850442 0.682760389821 0.638768504324} N 73 0.0 1
1 {} {0.452387172918 0.723920524255 0.641883533256} H16 74 0.0 1
9 {} {0.800466446431 0.673760411405 0.720300467161} F4 75 0.0 1
9 {} {0.376329342671 0.680581126855 0.392752382617} F5 76 0.0 1
9 {} {0.560764644468 0.680185112732 0.878497744097} F3 77 0.0 1
9 {} {0.130600980767 0.668401831722 0.541708555954} F1 78 0.0 1
9 {} {0.442061532474 0.792216919579 0.652754747114} F2 79 0.0 1
9 {} {0.574839798849 0.783652055533 0.536181234267} 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