iterations/neb0_image01_iter6.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 {} {0.847787545727 0.306652219125 0.0634483211729} Si1 1 0.0 1
14 {} {0.848080402741 0.385024105117 0.444653694692} Si2 2 0.0 1
14 {} {0.0975979129905 0.306682847222 0.193231668513} Si3 3 0.0 1
14 {} {0.0980262860887 0.382896652067 0.318113155401} Si4 4 0.0 1
14 {} {0.85365187272 0.540634463835 0.434675459106} Si5 5 0.0 1
14 {} {0.103344349205 0.537074902475 0.308579623163} Si6 6 0.0 1
14 {} {0.849175954666 0.457868032596 0.0651981638056} Si7 7 0.0 1
14 {} {0.844101137913 0.228825866894 0.44196901876} Si8 8 0.0 1
14 {} {0.0990128356067 0.458107472176 0.193077765867} Si9 9 0.0 1
14 {} {0.0941609603221 0.228203372778 0.31429483474} Si10 10 0.0 1
8 {} {0.361135300506 0.592921474889 0.518685402854} O1 11 0.0 1
14 {} {0.350126613965 0.657022815905 0.520359422003} Si11 12 0.0 1
8 {} {0.111637837158 0.589510326118 0.212829940066} O2 13 0.0 1
1 {} {0.0117563575182 0.593089858867 0.152611932641} H1 14 0.0 1
8 {} {0.333235651518 0.177603395286 0.541635927986} O3 15 0.0 1
1 {} {0.932552548677 0.174517801395 0.602062276991} H2 16 0.0 1
8 {} {0.0831339031528 0.176551402272 0.216059824908} O4 17 0.0 1
1 {} {0.182116268673 0.173063428992 0.155880484825} H3 18 0.0 1
14 {} {0.847583954964 0.307304575176 0.564183173007} Si12 19 0.0 1
14 {} {0.849091440329 0.383005155948 0.938932495672} Si13 20 0.0 1
14 {} {0.097660929519 0.307364704997 0.693092909978} Si14 21 0.0 1
14 {} {0.0988820500221 0.385283536245 0.812046238736} Si15 22 0.0 1
14 {} {0.849845169693 0.536545997323 0.949216152733} Si16 23 0.0 1
14 {} {0.0979680434453 0.54037477027 0.822360209409} Si17 24 0.0 1
14 {} {0.849699959493 0.46386946194 0.562946711033} Si18 25 0.0 1
14 {} {0.84409509019 0.228087647186 0.942801813721} Si19 26 0.0 1
14 {} {0.0987439511992 0.463955207671 0.692918792294} Si20 27 0.0 1
14 {} {0.0940751793563 0.228845305821 0.815077207633} Si21 28 0.0 1
8 {} {0.36048240484 0.58859976253 0.0459855810098} O5 29 0.0 1
1 {} {0.261093385633 0.593148620367 0.106205698593} H4 30 0.0 1
8 {} {0.110371702894 0.595317496061 0.743789329691} O6 31 0.0 1
1 {} {0.0173197775216 0.622469670619 0.737965770158} H5 32 0.0 1
8 {} {0.333077967929 0.176417860427 0.0411191488323} O7 33 0.0 1
1 {} {0.932191693815 0.173134254073 0.101496064364} H6 34 0.0 1
8 {} {0.0832998873637 0.177849296347 0.714994285522} O8 35 0.0 1
1 {} {0.182629661615 0.174515764724 0.654891259831} H7 36 0.0 1
14 {} {0.347519213416 0.306604982545 0.063465942915} Si22 37 0.0 1
14 {} {0.348429659687 0.384764284818 0.444330751534} Si23 38 0.0 1
14 {} {0.597680508973 0.306531094063 0.192973770093} Si24 39 0.0 1
14 {} {0.598463355352 0.382751134256 0.317733331286} Si25 40 0.0 1
14 {} {0.355375673963 0.53880401601 0.433115280725} Si26 41 0.0 1
14 {} {0.605294312432 0.536914909493 0.307273533875} Si27 42 0.0 1
14 {} {0.34857759813 0.457778616473 0.0655804364573} Si28 43 0.0 1
14 {} {0.344309546592 0.22873210636 0.441939744402} Si29 44 0.0 1
14 {} {0.599449930688 0.457890619606 0.192450522508} Si30 45 0.0 1
14 {} {0.594231286941 0.22803057912 0.313985479598} Si31 46 0.0 1
8 {} {0.842429101082 0.59574744168 0.516672371955} O9 47 0.0 1
1 {} {0.939419425179 0.62084515173 0.519070699946} H8 48 0.0 1
8 {} {0.613971728245 0.588610176589 0.209848174274} O10 49 0.0 1
1 {} {0.512445493515 0.592789858295 0.151142135791} H9 50 0.0 1
8 {} {0.833267659027 0.177772129473 0.541867204676} O11 51 0.0 1
1 {} {0.432408684899 0.174346133515 0.601888459895} H10 52 0.0 1
8 {} {0.583334147302 0.176342036155 0.215856855569} O12 53 0.0 1
1 {} {0.682203068608 0.172943084487 0.155531153859} H11 54 0.0 1
14 {} {0.34777498713 0.30717061175 0.564251385702} Si32 55 0.0 1
14 {} {0.348394467357 0.382967958719 0.939081553076} Si33 56 0.0 1
14 {} {0.597710357796 0.307366871548 0.693254469347} Si34 57 0.0 1
14 {} {0.598786542468 0.385163655612 0.812628482302} Si35 58 0.0 1
14 {} {0.347454115681 0.536469703544 0.950054246792} Si36 59 0.0 1
14 {} {0.597121902225 0.538874615117 0.824350831001} Si37 60 0.0 1
14 {} {0.34918276111 0.463208245183 0.563663348783} Si38 61 0.0 1
14 {} {0.34395527801 0.228055167054 0.94285566499} Si39 62 0.0 1
14 {} {0.599586578782 0.463532196469 0.692578439213} Si40 63 0.0 1
14 {} {0.594016531715 0.2288514091 0.81518586539} Si41 64 0.0 1
8 {} {0.862007600857 0.589080755865 0.044351318405} O13 65 0.0 1
1 {} {0.762056129728 0.593037048139 0.10474936373} H12 66 0.0 1
8 {} {0.591458753166 0.594061886013 0.742797588959} O14 67 0.0 1
14 {} {0.603940301653 0.658185566589 0.740638201705} Si42 68 0.0 1
8 {} {0.833353475282 0.176461131514 0.0411129176707} O15 69 0.0 1
1 {} {0.432119707736 0.172977471303 0.101278414632} H13 70 0.0 1
8 {} {0.583219108136 0.177888209591 0.715037937082} O16 71 0.0 1
1 {} {0.682541533452 0.174609746806 0.654894331571} H14 72 0.0 1
7 {} {0.470695820513 0.685499412611 0.633228102283} N 73 0.0 1
1 {} {0.458577196137 0.727043372968 0.640657782426} H16 74 0.0 1
9 {} {0.80776621661 0.672090001378 0.721114217439} F4 75 0.0 1
9 {} {0.389995014718 0.680429515245 0.386432299173} F5 76 0.0 1
9 {} {0.561965795468 0.681021621102 0.874850999491} F3 77 0.0 1
9 {} {0.145787301172 0.670433866364 0.537464764545} F1 78 0.0 1
9 {} {0.422029376422 0.793079022209 0.667532151735} F2 79 0.0 1
9 {} {0.576989439257 0.79633736754 0.568091042614} 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