iterations/neb0_image02_iter1.sci output for 3: !!! 3.3A-->1.3A 709 (amd-9) Si-H2N...HCH2-Si two dimer (TSS)
Status:
terminated
#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
WyckoffPosition int -1
@end
@data
6 {} {0.205092982018 0.528695231789 0.309849067135} C1 1 1
14 {} {0.259034122501 0.491730124457 0.267998386301} Si1 2 1
14 {} {0.158386837297 0.537220420384 0.228879382574} Si2 3 1
8 {} {0.27165801086 0.524944105385 0.170259091467} O1 4 1
8 {} {0.298977923659 0.511997434532 0.339017821184} O2 5 1
6 {} {0.257058632089 0.398531907941 0.260988582779} C2 6 1
6 {} {0.12686025523 0.457492722808 0.211098141258} C3 7 1
8 {} {0.182890421772 0.563013219532 0.134575329326} O3 8 1
8 {} {0.123041595798 0.598388748766 0.255707790808} O4 9 1
14 {} {0.350477284664 0.540907504049 0.344064753976} Si3 10 1
7 {} {0.385223385718 0.478000538304 0.385700161181} N1 11 1
14 {} {0.439671937621 0.476476014759 0.344867767135} Si4 12 1
14 {} {0.364837631407 0.423813979753 0.468499487988} Si5 13 1
7 {} {0.335724481625 0.46164787557 0.55390588178} N2 14 1
7 {} {0.461643922973 0.556210344117 0.351053816414} N3 15 1
1 {} {0.193474263779 0.500102629739 0.368356627315} H1 16 1
1 {} {0.212906617536 0.579534086744 0.334051614454} H2 17 1
1 {} {0.246075258959 0.544930192633 0.139517937758} H3 18 1
1 {} {0.251902913478 0.375598478825 0.326876803912} H4 19 1
1 {} {0.288784480227 0.379560222483 0.234190741815} H5 20 1
1 {} {0.230282531812 0.381435983497 0.216275639488} H6 21 1
1 {} {0.100337920465 0.463653628872 0.161049740824} H7 22 1
1 {} {0.111327386454 0.439727561838 0.273268830212} H8 23 1
1 {} {0.149267905518 0.41769413432 0.187471865562} H9 24 1
1 {} {0.164412875327 0.586125127931 0.0913342441925} H10 25 1
1 {} {0.0946645406003 0.586010928988 0.281816151317} H11 26 1
1 {} {0.366875852777 0.560896153496 0.254130121192} H12 27 1
1 {} {0.349346015746 0.59979362491 0.405155885373} H13 28 1
1 {} {0.463681944651 0.424046633873 0.397483933501} H14 29 1
1 {} {0.441771915905 0.459150462359 0.248048915369} H15 30 1
1 {} {0.333352219442 0.374644410659 0.428241078062} H16 31 1
1 {} {0.40430487723 0.389579723758 0.507817005974} H17 32 1
1 {} {0.304101404041 0.478107569068 0.542972421332} H18 33 1
1 {} {0.351748611814 0.492012125375 0.597938716985} H19 34 1
1 {} {0.484502312664 0.571124187981 0.304992015502} H20 35 1
1 {} {0.467460476746 0.578333813136 0.41101621862} H21 36 1
6 {} {0.655103828695 0.63710903617 0.502856882219} C4 37 1
14 {} {0.615611456412 0.573267853752 0.454921648539} Si6 38 1
14 {} {0.652735806164 0.723744809179 0.457988257709} Si7 39 1
8 {} {0.613345632695 0.581546875663 0.345275214242} O5 40 1
8 {} {0.635296693494 0.498508736407 0.479192300913} O6 41 1
6 {} {0.558511310146 0.579412564936 0.503949263104} C5 42 1
6 {} {0.605161297457 0.774196100295 0.502703719153} C6 43 1
8 {} {0.64841553131 0.713012987831 0.347537438045} O7 44 1
8 {} {0.700382779506 0.76510194765 0.473665337575} O8 45 1
14 {} {0.645923811634 0.420651441344 0.451301536769} Si8 46 1
7 {} {0.600587481645 0.368454888253 0.469416269912} N4 47 1
14 {} {0.581030849125 0.319260189388 0.380909246659} Si9 48 1
14 {} {0.575934198414 0.365163798367 0.575943456896} Si10 49 1
7 {} {0.611127493693 0.383913495628 0.662871759954} N5 50 1
7 {} {0.616082123081 0.256563496721 0.343648447251} N6 51 1
1 {} {0.650964151679 0.638648965167 0.575932194158} H22 52 1
1 {} {0.689164558928 0.618283616543 0.490396402038} H23 53 1
1 {} {0.625644865883 0.623909205623 0.32347271224} H24 54 1
1 {} {0.558692051335 0.569437239338 0.576096233841} H25 55 1
1 {} {0.536430572257 0.542466806365 0.472172811125} H26 56 1
1 {} {0.544090524424 0.629386327378 0.493132681334} H27 57 1
1 {} {0.604415422734 0.824635157187 0.473331914244} H28 58 1
1 {} {0.60722608964 0.779720864886 0.575634317825} H29 59 1
1 {} {0.573099638337 0.750028573322 0.487503132715} H30 60 1
1 {} {0.656467434729 0.750387795464 0.309584310217} H31 61 1
1 {} {0.700711675819 0.80015221288 0.518281570798} H32 62 1
1 {} {0.657469820688 0.415584949155 0.354570420741} H33 63 1
1 {} {0.685100768857 0.400265304477 0.506085434379} H34 64 1
1 {} {0.53926146225 0.287223658822 0.413800195272} H35 65 1
1 {} {0.572875015425 0.3621089457 0.301332396581} H36 66 1
1 {} {0.538745176937 0.414554019814 0.582101985026} H37 67 1
1 {} {0.558711399323 0.295762225267 0.587628621947} H38 68 1
1 {} {0.617713611343 0.432504879011 0.677835177005} H39 69 1
1 {} {0.638141238265 0.35480462576 0.675961593732} H40 70 1
1 {} {0.640701910493 0.267612556985 0.299401552041} H41 71 1
1 {} {0.625638424433 0.218784948046 0.38489972155} H42 72 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}}}
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@data
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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
@data
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Color string {{#65d9f0}}
Criteria string {{}}
DisplayLine int 0
IeqJ int 1
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Name string {{}}
Table string {{}}
Type string atom
UseColor int 0
@end
@data
@end