iterations/neb0_image02_iter17.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 {} {0.848052247341 0.306857963571 0.0632011931465} Si1 1 0.0 1
14 {} {0.84839661309 0.385072664254 0.444709647034} Si2 2 0.0 1
14 {} {0.0979068402278 0.306834704259 0.193130750057} Si3 3 0.0 1
14 {} {0.0982476939039 0.383024025265 0.317945848782} Si4 4 0.0 1
14 {} {0.854839702834 0.541006508898 0.435409258859} Si5 5 0.0 1
14 {} {0.103288692117 0.537194150923 0.307876081879} Si6 6 0.0 1
14 {} {0.848792407573 0.458110542032 0.065322278788} Si7 7 0.0 1
14 {} {0.844423660156 0.229034012717 0.442060111425} Si8 8 0.0 1
14 {} {0.0991014507385 0.458191673418 0.192974742912} Si9 9 0.0 1
14 {} {0.0944294178484 0.228364881157 0.314143193799} Si10 10 0.0 1
8 {} {0.359324016553 0.593320288072 0.519823961126} O1 11 0.0 1
14 {} {0.343927771058 0.657940938732 0.523093594703} Si11 12 0.0 1
8 {} {0.111732372013 0.589495164268 0.212266646647} O2 13 0.0 1
1 {} {0.0119713775415 0.593289643862 0.151986156663} H1 14 0.0 1
8 {} {0.333537416539 0.177697840432 0.541408931111} O3 15 0.0 1
1 {} {0.932753284253 0.174642065878 0.601867384426} H2 16 0.0 1
8 {} {0.0833536688102 0.176710802253 0.216022622508} O4 17 0.0 1
1 {} {0.182363498575 0.173210841863 0.155875189392} H3 18 0.0 1
14 {} {0.848109701824 0.307475460721 0.564309694625} Si12 19 0.0 1
14 {} {0.8491378805 0.383306414676 0.939035102964} Si13 20 0.0 1
14 {} {0.0981006863423 0.307731102954 0.693492685526} Si14 21 0.0 1
14 {} {0.0991825822642 0.385736494288 0.812054366336} Si15 22 0.0 1
14 {} {0.849240093544 0.536752091401 0.949457534418} Si16 23 0.0 1
14 {} {0.0980719792135 0.540449535356 0.823662436716} Si17 24 0.0 1
14 {} {0.849939015187 0.463933124546 0.562388623762} Si18 25 0.0 1
14 {} {0.844457091128 0.228283231445 0.942764292436} Si19 26 0.0 1
14 {} {0.0990010353048 0.464224071017 0.692622434243} Si20 27 0.0 1
14 {} {0.0944688957638 0.229124598124 0.814956862508} Si21 28 0.0 1
8 {} {0.361134312228 0.588677564806 0.0461209280372} O5 29 0.0 1
1 {} {0.261522417541 0.59331655247 0.1062200173} H4 30 0.0 1
8 {} {0.11684874582 0.59696171362 0.747317434321} O6 31 0.0 1
1 {} {0.0258002384032 0.623642792297 0.734249885731} H5 32 0.0 1
8 {} {0.333385306502 0.176660926777 0.0411061203375} O7 33 0.0 1
1 {} {0.93248391142 0.173296671548 0.101392402935} H6 34 0.0 1
8 {} {0.0835925883396 0.178192860688 0.71481585674} O8 35 0.0 1
1 {} {0.182947737705 0.174770550773 0.654770427107} H7 36 0.0 1
14 {} {0.347884228787 0.306828572555 0.0632543273306} Si22 37 0.0 1
14 {} {0.348692798632 0.384743766779 0.444280632858} Si23 38 0.0 1
14 {} {0.597973600534 0.306809055678 0.192939327914} Si24 39 0.0 1
14 {} {0.598801436013 0.38300316462 0.317673192234} Si25 40 0.0 1
14 {} {0.354555050408 0.539273944432 0.433536432586} Si26 41 0.0 1
14 {} {0.605631002593 0.53765336709 0.307951882238} Si27 42 0.0 1
14 {} {0.349627841569 0.458019137637 0.066047612866} Si28 43 0.0 1
14 {} {0.344526224877 0.228883961277 0.441991683958} Si29 44 0.0 1
14 {} {0.599915551918 0.458462445026 0.193766378005} Si30 45 0.0 1
14 {} {0.59448808517 0.228331940391 0.313955495322} Si31 46 0.0 1
8 {} {0.846863536916 0.595186551146 0.520707995435} O9 47 0.0 1
1 {} {0.942197787663 0.621030525114 0.521131538086} H8 48 0.0 1
8 {} {0.614177104809 0.589124181298 0.210152878892} O10 49 0.0 1
1 {} {0.512902276647 0.593269317762 0.151037891162} H9 50 0.0 1
8 {} {0.833490079341 0.17792242565 0.541680233155} O11 51 0.0 1
1 {} {0.432674922231 0.174403321316 0.601663098411} H10 52 0.0 1
8 {} {0.583595853769 0.176660342257 0.215878410787} O12 53 0.0 1
1 {} {0.682506869641 0.173199894792 0.155615022368} H11 54 0.0 1
14 {} {0.348000959511 0.307276970054 0.564324910905} Si32 55 0.0 1
14 {} {0.348911960709 0.383306008664 0.939297313826} Si33 56 0.0 1
14 {} {0.598080980801 0.307601429592 0.693371007599} Si34 57 0.0 1
14 {} {0.599037508762 0.385446881156 0.812386518651} Si35 58 0.0 1
14 {} {0.348586020203 0.536569402967 0.950484325019} Si36 59 0.0 1
14 {} {0.597450480592 0.53964092559 0.823536041523} Si37 60 0.0 1
14 {} {0.349551397084 0.463203053811 0.563203096924} Si38 61 0.0 1
14 {} {0.344333141117 0.228260748615 0.942843189292} Si39 62 0.0 1
14 {} {0.599891803795 0.463832914997 0.692429583079} Si40 63 0.0 1
14 {} {0.59439379674 0.229053135857 0.815019627295} Si41 64 0.0 1
8 {} {0.862214376825 0.589209166988 0.0442318381044} O13 65 0.0 1
1 {} {0.76229848791 0.593288906306 0.104712957253} H12 66 0.0 1
8 {} {0.591804212248 0.594802092309 0.742362581328} O14 67 0.0 1
14 {} {0.602337341843 0.659170646313 0.741033233152} Si42 68 0.0 1
8 {} {0.833599981303 0.176701782289 0.0410787433616} O15 69 0.0 1
1 {} {0.432414796401 0.173193214352 0.101261349807} H13 70 0.0 1
8 {} {0.58347592731 0.178112260123 0.714920152954} O16 71 0.0 1
1 {} {0.682808797326 0.174781050388 0.654811566851} H14 72 0.0 1
7 {} {0.467223706386 0.684634872603 0.634882421255} N 73 0.0 1
1 {} {0.456430923503 0.726249433011 0.640147719339} H16 74 0.0 1
9 {} {0.805225245505 0.673275210642 0.721331616102} F4 75 0.0 1
9 {} {0.377315304769 0.679979778805 0.387846132161} F5 76 0.0 1
9 {} {0.558843001713 0.680857361655 0.87563259509} F3 77 0.0 1
9 {} {0.138145294248 0.669417663938 0.54531337094} F1 78 0.0 1
9 {} {0.427869892073 0.792765109006 0.664190530197} F2 79 0.0 1
9 {} {0.571426722127 0.778463902199 0.550480172249} 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
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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