iterations/neb0_image02_iter37.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 {} {0.205122676975 0.528884258026 0.309708107285} C1 1 1
14 {} {0.258979807479 0.49169721368 0.268168279989} Si1 2 1
14 {} {0.158350215073 0.537172183762 0.228894935305} Si2 3 1
8 {} {0.271538711389 0.524231020799 0.170004309897} O1 4 1
8 {} {0.299195405283 0.511950501751 0.338813477027} O2 5 1
6 {} {0.257017034641 0.398536782636 0.261313592337} C2 6 1
6 {} {0.126793796339 0.457460589469 0.211185177852} C3 7 1
8 {} {0.182699817758 0.562764312716 0.134388900831} O3 8 1
8 {} {0.123096688616 0.598268840602 0.256355268908} O4 9 1
14 {} {0.350575214733 0.541087731922 0.344302883615} Si3 10 1
7 {} {0.385373796389 0.478226269577 0.385919066023} N1 11 1
14 {} {0.43962459033 0.476187135137 0.344451870604} Si4 12 1
14 {} {0.36505608625 0.423906780011 0.468740788432} Si5 13 1
7 {} {0.335655394951 0.46136545408 0.554067683711} N2 14 1
7 {} {0.461615427879 0.555877202609 0.35049281209} N3 15 1
1 {} {0.19352189709 0.500250999594 0.368151072126} H1 16 1
1 {} {0.213072021661 0.579719895069 0.333688070564} H2 17 1
1 {} {0.246239763116 0.544934054829 0.139238057563} H3 18 1
1 {} {0.251816127454 0.375255566549 0.326927771138} H4 19 1
1 {} {0.288712223384 0.379385526364 0.234606048165} H5 20 1
1 {} {0.230250793293 0.381615181736 0.216487064047} H6 21 1
1 {} {0.100342344158 0.463841766521 0.160996005607} H7 22 1
1 {} {0.111177416186 0.439791582504 0.273335037142} H8 23 1
1 {} {0.149193261984 0.41762428112 0.187579359462} H9 24 1
1 {} {0.164199380023 0.586206391842 0.0915000178907} H10 25 1
1 {} {0.0946779554189 0.585785954522 0.28219424913} H11 26 1
1 {} {0.366986927719 0.561124550635 0.254620105957} H12 27 1
1 {} {0.349393071019 0.599800779706 0.405283618522} H13 28 1
1 {} {0.463615999396 0.423827796776 0.397031252021} H14 29 1
1 {} {0.44172117419 0.458777531158 0.247865833343} H15 30 1
1 {} {0.33363423629 0.374778706319 0.428189945101} H16 31 1
1 {} {0.40451051268 0.389511800594 0.507748109467} H17 32 1
1 {} {0.304080392123 0.477860111548 0.542702439597} H18 33 1
1 {} {0.35149503062 0.492158016099 0.597817271886} H19 34 1
1 {} {0.484671591672 0.570876563675 0.304931846958} H20 35 1
1 {} {0.467189765058 0.578393278303 0.410240920724} H21 36 1
6 {} {0.655180978984 0.637255477147 0.502675113935} C4 37 1
14 {} {0.615671444333 0.573295297472 0.455316114771} Si6 38 1
14 {} {0.652668666431 0.72387804919 0.457932378136} Si7 39 1
8 {} {0.612833697946 0.58173281581 0.345662243229} O5 40 1
8 {} {0.635618496169 0.498705295822 0.479247830232} O6 41 1
6 {} {0.55867905376 0.579405104619 0.504944716999} C5 42 1
6 {} {0.605119433909 0.774395028311 0.502816125634} C6 43 1
8 {} {0.648397098078 0.712979360856 0.347392907916} O7 44 1
8 {} {0.700204045367 0.765511205815 0.473170652988} O8 45 1
14 {} {0.646025985668 0.420774171068 0.451562729378} Si8 46 1
7 {} {0.600747523379 0.368430101433 0.469320120367} N4 47 1
14 {} {0.581239570488 0.31931530932 0.380871431117} Si9 48 1
14 {} {0.575912447966 0.364965736244 0.575372380751} Si10 49 1
7 {} {0.611262612559 0.383976179197 0.662084388292} N5 50 1
7 {} {0.615787371353 0.256350030978 0.342889220399} N6 51 1
1 {} {0.651106505777 0.638671222974 0.575747735464} H22 52 1
1 {} {0.689310523651 0.618794711018 0.490101810152} H23 53 1
1 {} {0.625492142743 0.623782885382 0.323474847447} H24 54 1
1 {} {0.558537285829 0.56981685421 0.577164898223} H25 55 1
1 {} {0.536922828282 0.542130695373 0.473066274838} H26 56 1
1 {} {0.544068577747 0.629146360323 0.493404464951} H27 57 1
1 {} {0.604375442674 0.824763464731 0.473212542274} H28 58 1
1 {} {0.607150333608 0.779989485836 0.575770035234} H29 59 1
1 {} {0.573037545108 0.750275869498 0.487654006323} H30 60 1
1 {} {0.65651922978 0.75032595948 0.309386841509} H31 61 1
1 {} {0.700636636868 0.800284421761 0.51809973798} H32 62 1
1 {} {0.657452348854 0.415661541068 0.354548085991} H33 63 1
1 {} {0.685234339968 0.400401387777 0.506368302366} H34 64 1
1 {} {0.539315863034 0.287732737901 0.413807669887} H35 65 1
1 {} {0.572928006501 0.362345678472 0.301318062774} H36 66 1
1 {} {0.53858915035 0.414091887184 0.582612654169} H37 67 1
1 {} {0.55895070736 0.295309955177 0.587763179737} H38 68 1
1 {} {0.617527049241 0.432693433105 0.677782497534} H39 69 1
1 {} {0.638252483275 0.354834292928 0.676297347683} H40 70 1
1 {} {0.640432599468 0.267569549879 0.298921983437} H41 71 1
1 {} {0.625293295112 0.21857473434 0.384105569177} 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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IgtJ int 0
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Name string {{}}
Table string {{}}
Type string atom
UseColor int 0
@end
@data
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