iterations/neb0_image06_iter55.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_image06
@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 {} {0.217982742534 0.526292318825 0.330093377078} C1 1 1
14 {} {0.27181250435 0.489065571621 0.288968991195} Si1 2 1
14 {} {0.171603545551 0.534531507473 0.25006714347} Si2 3 1
8 {} {0.284124985015 0.518293927547 0.188943931251} O1 4 1
8 {} {0.309617293678 0.5132154292 0.361244913089} O2 5 1
6 {} {0.270485893611 0.39566617694 0.283713196899} C2 6 1
6 {} {0.14012157343 0.454904293993 0.231864808446} C3 7 1
8 {} {0.196013185534 0.562626325207 0.156697426345} O3 8 1
8 {} {0.135659002813 0.59459039623 0.279567971956} O4 9 1
14 {} {0.361033765458 0.538727705122 0.363415856585} Si3 10 1
7 {} {0.393124038084 0.471371512559 0.401908784849} N1 11 1
14 {} {0.443699211335 0.470829544964 0.344967700684} Si4 12 1
14 {} {0.376709152113 0.419624551035 0.488961169924} Si5 13 1
7 {} {0.348507470894 0.458712835556 0.57624723717} N2 14 1
7 {} {0.447113494659 0.557708527981 0.320583635752} N3 15 1
1 {} {0.206961340945 0.497999906452 0.389170474004} H1 16 1
1 {} {0.226726654096 0.576927030824 0.353702044736} H2 17 1
1 {} {0.259518731271 0.542315402279 0.159506898937} H3 18 1
1 {} {0.265115144347 0.372157948773 0.34931706039} H4 19 1
1 {} {0.302169083175 0.376177082111 0.256923400524} H5 20 1
1 {} {0.243707638321 0.378829162679 0.238628633486} H6 21 1
1 {} {0.113603022779 0.461632266349 0.18216220718} H7 22 1
1 {} {0.124516770368 0.438109345063 0.294407970193} H8 23 1
1 {} {0.162004967835 0.4143492947 0.208712689623} H9 24 1
1 {} {0.177163442531 0.584357631802 0.113124586423} H10 25 1
1 {} {0.107624419826 0.58089857478 0.305189599608} H11 26 1
1 {} {0.377230624367 0.558455828267 0.274823683549} H12 27 1
1 {} {0.363318865325 0.596619693607 0.427215847457} H13 28 1
1 {} {0.476798253252 0.438187922847 0.404167585815} H14 29 1
1 {} {0.44787239662 0.433190660992 0.253518552438} H15 30 1
1 {} {0.345604625347 0.369324946823 0.454238573086} H16 31 1
1 {} {0.417194151248 0.387708391781 0.528856079845} H17 32 1
1 {} {0.31697981173 0.475731711643 0.565079852764} H18 33 1
1 {} {0.364001282105 0.490107761668 0.619694115849} H19 34 1
1 {} {0.483611656546 0.564012045912 0.314666311893} H20 35 1
1 {} {0.434429400174 0.586285458376 0.371126988786} H21 36 1
6 {} {0.652590037591 0.642197581615 0.481732628988} C4 37 1
14 {} {0.612828305125 0.579058326678 0.444936190799} Si6 38 1
14 {} {0.642343326386 0.727916263286 0.435515876059} Si7 39 1
8 {} {0.594186346861 0.587586167722 0.339750822628} O5 40 1
8 {} {0.629570398385 0.501522858475 0.458643700013} O6 41 1
6 {} {0.563855146517 0.581530399246 0.520200093329} C5 42 1
6 {} {0.592453093313 0.775855329458 0.479804053505} C6 43 1
8 {} {0.637711177627 0.715204485293 0.324998499309} O7 44 1
8 {} {0.687823580607 0.77443160471 0.449079426189} O8 45 1
14 {} {0.634258775284 0.421789391719 0.428721665187} Si8 46 1
7 {} {0.587824750675 0.373145187078 0.451594410344} N4 47 1
14 {} {0.566873694352 0.321811290154 0.357604951429} Si9 48 1
14 {} {0.563343451532 0.366294066296 0.554722181911} Si10 49 1
7 {} {0.597023734325 0.385327130782 0.63915623331} N5 50 1
7 {} {0.602617759396 0.258328595818 0.320919286636} N6 51 1
1 {} {0.644278402974 0.643381967396 0.553513377482} H22 52 1
1 {} {0.688528191395 0.631098524785 0.474191406261} H23 53 1
1 {} {0.6085478382 0.623392121767 0.30617618071} H24 54 1
1 {} {0.566939724507 0.588903686683 0.592690988787} H25 55 1
1 {} {0.552832480859 0.529374617628 0.504474185458} H26 56 1
1 {} {0.538178599982 0.620420259895 0.490360200032} H27 57 1
1 {} {0.59125198718 0.826499897741 0.450857177109} H28 58 1
1 {} {0.594388014733 0.782187951687 0.552774762948} H29 59 1
1 {} {0.559873620398 0.752712078228 0.465593946516} H30 60 1
1 {} {0.643288232929 0.752867772241 0.285334968644} H31 61 1
1 {} {0.687580210697 0.806230936801 0.498538879041} H32 62 1
1 {} {0.644068584436 0.416993823153 0.333719724598} H33 63 1
1 {} {0.673150773581 0.400193645087 0.485247337335} H34 64 1
1 {} {0.526206121801 0.289830746976 0.392826695499} H35 65 1
1 {} {0.559689702553 0.364607464222 0.281066717874} H36 66 1
1 {} {0.525442586342 0.416513872454 0.565466823552} H37 67 1
1 {} {0.545692592441 0.297710931826 0.566613113259} H38 68 1
1 {} {0.60430747798 0.436335570865 0.658447041138} H39 69 1
1 {} {0.626717314666 0.356551494278 0.656462159995} H40 70 1
1 {} {0.626421822003 0.269840714297 0.276511784666} H41 71 1
1 {} {0.611229962132 0.220117616823 0.360080859382} 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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@end
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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
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@data
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Color string {{#65d9f0}}
Criteria string {{}}
DisplayLine int 0
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Name string {{}}
Table string {{}}
Type string atom
UseColor int 0
@end
@data
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