./iterations/neb0_image06_iter20.sci output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
#MD System 2.0
@Title neb0_image06
@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 {} {0.848946380261 0.30754864691 0.0629339952236} Si1 1 0.0 1
14 {} {0.849493747515 0.38522952829 0.444482333697} Si2 2 0.0 1
14 {} {0.098835128016 0.307315413144 0.192486904366} Si3 3 0.0 1
14 {} {0.0989151926927 0.383411854463 0.317633700223} Si4 4 0.0 1
14 {} {0.858152931085 0.541861371541 0.437074283997} Si5 5 0.0 1
14 {} {0.102768843907 0.537449953207 0.306350820231} Si6 6 0.0 1
14 {} {0.847381180973 0.458896874291 0.0664103044365} Si7 7 0.0 1
14 {} {0.845288139035 0.229659234607 0.442014149958} Si8 8 0.0 1
14 {} {0.0993060751834 0.458477230621 0.191934361843} Si9 9 0.0 1
14 {} {0.0951198028821 0.228903135842 0.314004714963} Si10 10 0.0 1
8 {} {0.35165701113 0.593919552498 0.520237893403} O1 11 0.0 1
14 {} {0.327732816811 0.657856495344 0.52243461355} Si11 12 0.0 1
8 {} {0.11216412996 0.58975851626 0.210570197009} O2 13 0.0 1
1 {} {0.0127292464827 0.593719996414 0.150131662338} H1 14 0.0 1
8 {} {0.334283713212 0.177953326576 0.540731390137} O3 15 0.0 1
1 {} {0.93332083383 0.175091174179 0.601329915649} H2 16 0.0 1
8 {} {0.0839941445989 0.177172448964 0.215980301457} O4 17 0.0 1
1 {} {0.183044177124 0.173693297698 0.155837189266} H3 18 0.0 1
14 {} {0.849344870102 0.307955394434 0.564948900548} Si12 19 0.0 1
14 {} {0.849290646672 0.384250781566 0.939150367631} Si13 20 0.0 1
14 {} {0.0990790475063 0.308826361916 0.694070630989} Si14 21 0.0 1
14 {} {0.100029088267 0.387141911618 0.812698786583} Si15 22 0.0 1
14 {} {0.849735917046 0.537145134114 0.948918894386} Si16 23 0.0 1
14 {} {0.100057143505 0.541646582474 0.824874190439} Si17 24 0.0 1
14 {} {0.850855496821 0.46409766195 0.561496876503} Si18 25 0.0 1
14 {} {0.845340677811 0.228887077503 0.942479676721} Si19 26 0.0 1
14 {} {0.099950430264 0.465075369635 0.690586560469} Si20 27 0.0 1
14 {} {0.0954421903565 0.229960444004 0.815020570809} Si21 28 0.0 1
8 {} {0.363192676815 0.58916919597 0.0464523963877} O5 29 0.0 1
1 {} {0.262895869256 0.593667560957 0.1059842166} H4 30 0.0 1
8 {} {0.123906413419 0.601726962 0.770595173936} O6 31 0.0 1
1 {} {0.0654820407226 0.625444378577 0.714654306484} H5 32 0.0 1
8 {} {0.334163651065 0.177313236308 0.0410688772347} O7 33 0.0 1
1 {} {0.933265748244 0.173840349447 0.101149997851} H6 34 0.0 1
8 {} {0.0843633231385 0.179227841905 0.7142361665} O8 35 0.0 1
1 {} {0.183871247964 0.175601805623 0.654371578955} H7 36 0.0 1
14 {} {0.348965617678 0.307545219255 0.0630497190047} Si22 37 0.0 1
14 {} {0.349572088381 0.384770747782 0.443641930531} Si23 38 0.0 1
14 {} {0.599003463039 0.307711274226 0.192457083758} Si24 39 0.0 1
14 {} {0.599995277148 0.383787223172 0.317951128993} Si25 40 0.0 1
14 {} {0.352360366436 0.539447201886 0.432777224173} Si26 41 0.0 1
14 {} {0.606923330449 0.539848505682 0.310537409388} Si27 42 0.0 1
14 {} {0.352562964568 0.458778418468 0.0680003249191} Si28 43 0.0 1
14 {} {0.345131269239 0.229370244235 0.441837073862} Si29 44 0.0 1
14 {} {0.601136326256 0.460054912062 0.197068673316} Si30 45 0.0 1
14 {} {0.595255489762 0.229216658567 0.314089181267} Si31 46 0.0 1
8 {} {0.859822831323 0.593237676421 0.532384369079} O9 47 0.0 1
1 {} {0.947559618148 0.621008749831 0.526946180074} H8 48 0.0 1
8 {} {0.614454934846 0.590896293201 0.211096396837} O10 49 0.0 1
1 {} {0.514249215245 0.594355035213 0.150712660956} H9 50 0.0 1
8 {} {0.834084674554 0.178321910865 0.541113781488} O11 51 0.0 1
1 {} {0.433362512303 0.174640102904 0.601009272569} H10 52 0.0 1
8 {} {0.584383245667 0.177539775558 0.215902849339} O12 53 0.0 1
1 {} {0.683372583405 0.174006457837 0.15571870265} H11 54 0.0 1
14 {} {0.348636247705 0.307657759907 0.564864806338} Si32 55 0.0 1
14 {} {0.350355982796 0.384323199252 0.939683735025} Si33 56 0.0 1
14 {} {0.598943333652 0.30826966269 0.693265766011} Si34 57 0.0 1
14 {} {0.599726810193 0.386336135354 0.812150571999} Si35 58 0.0 1
14 {} {0.351088375904 0.536901095681 0.950729169885} Si36 59 0.0 1
14 {} {0.599058897783 0.539912377668 0.824337444716} Si37 60 0.0 1
14 {} {0.350745773028 0.463210004333 0.562645031233} Si38 61 0.0 1
14 {} {0.345374096085 0.22889168624 0.942637661361} Si39 62 0.0 1
14 {} {0.600993833317 0.464698206116 0.691132456877} Si40 63 0.0 1
14 {} {0.59529240554 0.229625335901 0.814926346747} Si41 64 0.0 1
8 {} {0.862402746261 0.58980564697 0.0438431727875} O13 65 0.0 1
1 {} {0.763353312356 0.593770776586 0.104536955437} H12 66 0.0 1
8 {} {0.592508324121 0.595630374703 0.742585873524} O14 67 0.0 1
14 {} {0.604494859793 0.659565736088 0.74358053098} Si42 68 0.0 1
8 {} {0.83426334872 0.17732727114 0.0409529289429} O15 69 0.0 1
1 {} {0.433242992668 0.17389337472 0.101206667248} H13 70 0.0 1
8 {} {0.58417118697 0.178752693266 0.714539522438} O16 71 0.0 1
1 {} {0.683555253743 0.175363528394 0.65447808691} H14 72 0.0 1
7 {} {0.463047939948 0.685468064604 0.63192075823} N 73 0.0 1
1 {} {0.438886583184 0.749376359668 0.650544167977} H16 74 0.0 1
9 {} {0.800602727052 0.678743236356 0.719753669221} F4 75 0.0 1
9 {} {0.31595012675 0.677683776235 0.382688689815} F5 76 0.0 1
9 {} {0.545809076502 0.681056814151 0.876193207018} F3 77 0.0 1
9 {} {0.127098465745 0.667429344175 0.572952599361} F1 78 0.0 1
9 {} {0.433710912557 0.787566314255 0.663242023955} F2 79 0.0 1
9 {} {0.577133281677 0.709743031408 0.503228631705} F6 80 0.0 1
@end
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Constraints string {a b c A B G}
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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
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@end
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Atom1 reference AsymmetricAtom
Atom2 reference AsymmetricAtom
Key int 0
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@Columns Bond
AsymmetricBond reference AsymmetricBond
Atom1 reference Atom
Atom2 reference Atom
CellOffset2 int {{0 0 0}}
Key int 0
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Color string {{#65d9f0}}
Criteria string {{}}
DisplayLine int 0
IeqJ int 1
IgtJ int 0
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Name string {{}}
Table string {{}}
Type string atom
UseColor int 0
@end
@data
@end