iterations/neb0_image06_iter57.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 {} {0.217324885428 0.526402496364 0.329195078056} C1 1 1
14 {} {0.271179884439 0.489239682171 0.287934494507} Si1 2 1
14 {} {0.170856519824 0.534768389496 0.248979520395} Si2 3 1
8 {} {0.283598614027 0.519429254798 0.188336753379} O1 4 1
8 {} {0.309399160154 0.512570076276 0.360070757164} O2 5 1
6 {} {0.269741197766 0.395825880602 0.282298413642} C2 6 1
6 {} {0.139444297569 0.455092416438 0.230890898865} C3 7 1
8 {} {0.195315905188 0.562272092296 0.155402643373} O3 8 1
8 {} {0.135082124994 0.595083506297 0.277880142209} O4 9 1
14 {} {0.36097892592 0.538711460776 0.362800177795} Si3 10 1
7 {} {0.393681613069 0.472482405541 0.401558561339} N1 11 1
14 {} {0.445300967971 0.471750080285 0.348416367883} Si4 12 1
14 {} {0.376414110106 0.420310499025 0.487853222166} Si5 13 1
7 {} {0.347985147426 0.458886227468 0.5747355556} N2 14 1
7 {} {0.453794006339 0.556241645048 0.332147330838} N3 15 1
1 {} {0.20621192782 0.498053638689 0.388235864751} H1 16 1
1 {} {0.225894291356 0.577080555276 0.352989771742} H2 17 1
1 {} {0.258787294341 0.542449436789 0.158735169761} H3 18 1
1 {} {0.264421158303 0.372543356117 0.347979960063} H4 19 1
1 {} {0.301433152163 0.376543891784 0.255486986004} H5 20 1
1 {} {0.242971846069 0.378962983507 0.237275042432} H6 21 1
1 {} {0.112918360557 0.461649202326 0.181120465004} H7 22 1
1 {} {0.123842776994 0.438057155753 0.293305382868} H8 23 1
1 {} {0.161408049103 0.414681171674 0.207617225275} H9 24 1
1 {} {0.176582319118 0.584335083104 0.111917158697} H10 25 1
1 {} {0.107005595476 0.581607367312 0.303612131251} H11 26 1
1 {} {0.377085091432 0.558555711837 0.273797800219} H12 27 1
1 {} {0.362449245409 0.596851237303 0.425885516296} H13 28 1
1 {} {0.476115905982 0.434825952263 0.406070391799} H14 29 1
1 {} {0.44855892654 0.438454964985 0.25659199414} H15 30 1
1 {} {0.345006517517 0.369886677552 0.452183887057} H16 31 1
1 {} {0.41650878875 0.387723475574 0.527868011952} H17 32 1
1 {} {0.316358262135 0.475868733973 0.563875015378} H18 33 1
1 {} {0.363511696445 0.490104815144 0.618486578386} H19 34 1
1 {} {0.485922248559 0.56547628402 0.316155475893} H20 35 1
1 {} {0.444946191876 0.584497518879 0.384911821212} H21 36 1
6 {} {0.650981357583 0.641332741081 0.482917830666} C4 37 1
14 {} {0.610726992132 0.577903137355 0.443046292893} Si6 38 1
14 {} {0.642448509836 0.727278640446 0.436814808701} Si7 39 1
8 {} {0.59633789681 0.586710333651 0.337834142227} O5 40 1
8 {} {0.628772040369 0.50129913432 0.459565616099} O6 41 1
6 {} {0.559575317101 0.581300289396 0.511543243062} C5 42 1
6 {} {0.593046318443 0.775846019935 0.481247055552} C6 43 1
8 {} {0.637824123233 0.715253967614 0.326468397746} O7 44 1
8 {} {0.688496563762 0.772995918623 0.450788017328} O8 45 1
14 {} {0.634714512963 0.422214350393 0.430615294317} Si8 46 1
7 {} {0.588324085192 0.372167194843 0.450782514118} N4 47 1
14 {} {0.567909984818 0.32192998557 0.359643486834} Si9 48 1
14 {} {0.563961246008 0.366563886357 0.556364147877} Si10 49 1
7 {} {0.598474574015 0.385675498908 0.641704967889} N5 50 1
7 {} {0.603193264462 0.258649617556 0.322473303425} N6 51 1
1 {} {0.643760055224 0.642870535866 0.554969848656} H22 52 1
1 {} {0.686647023427 0.628882422546 0.474377130822} H23 53 1
1 {} {0.610017474716 0.623859309349 0.30650265335} H24 54 1
1 {} {0.562927176262 0.585064928443 0.584347064166} H25 55 1
1 {} {0.545266136642 0.533205772787 0.493262476071} H26 56 1
1 {} {0.537226884447 0.622176390203 0.487561251752} H27 57 1
1 {} {0.591941570313 0.826529999562 0.452193134726} H28 58 1
1 {} {0.595021397339 0.782038631237 0.554221668378} H29 59 1
1 {} {0.560577869066 0.752472003656 0.466782174533} H30 60 1
1 {} {0.643968899877 0.752731080806 0.28703210969} H31 61 1
1 {} {0.688280799739 0.805429486553 0.499394728612} H32 62 1
1 {} {0.644816906726 0.416971923239 0.334512131768} H33 63 1
1 {} {0.673543225738 0.400474656701 0.486091627549} H34 64 1
1 {} {0.526790121916 0.28956587103 0.393850869044} H35 65 1
1 {} {0.560366747734 0.364496891719 0.281806642257} H36 66 1
1 {} {0.526153975495 0.416440094216 0.565322199627} H37 67 1
1 {} {0.546318794793 0.297643001325 0.567540438487} H38 68 1
1 {} {0.604961664191 0.435161266739 0.658827510259} H39 69 1
1 {} {0.626561930851 0.357072616516 0.656853790177} H40 70 1
1 {} {0.6274562415 0.269763213485 0.27780588902} H41 71 1
1 {} {0.612249247029 0.220056903604 0.362141732407} 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
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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
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