iterations/neb0_image05_iter15.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_image05
@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 {} {0.212882177627 0.527290944419 0.322454210087} C1 1 1
14 {} {0.266812418065 0.49030508847 0.280677061304} Si1 2 1
14 {} {0.166198701578 0.535751961191 0.241462463861} Si2 3 1
8 {} {0.27941637752 0.523375370573 0.182864600513} O1 4 1
8 {} {0.306789311848 0.510591922744 0.351604649629} O2 5 1
6 {} {0.264848992251 0.39712303865 0.273613053411} C2 6 1
6 {} {0.134654539592 0.456045236848 0.223731375045} C3 7 1
8 {} {0.190668177027 0.561623201829 0.14720023131} O3 8 1
8 {} {0.130850451199 0.596849194501 0.268402198098} O4 9 1
14 {} {0.358276432527 0.539486351978 0.356729127075} Si3 10 1
7 {} {0.392957435744 0.476563324482 0.398391124145} N1 11 1
14 {} {0.447127497318 0.474812182228 0.357004383964} Si4 12 1
14 {} {0.372612307084 0.422412719043 0.481226980748} Si5 13 1
7 {} {0.343505324611 0.460188625693 0.56656120038} N2 14 1
7 {} {0.468512862082 0.554828988631 0.362252654099} N3 15 1
1 {} {0.201281248539 0.49866527517 0.380921931894} H1 16 1
1 {} {0.220736617144 0.57811484078 0.346624420253} H2 17 1
1 {} {0.253900871631 0.543500873355 0.152091574563} H3 18 1
1 {} {0.259700447675 0.374124754712 0.339444370281} H4 19 1
1 {} {0.296570140934 0.378074987628 0.246872436716} H5 20 1
1 {} {0.238075857299 0.380010008482 0.228932106213} H6 21 1
1 {} {0.108139691903 0.462252918706 0.173672335655} H7 22 1
1 {} {0.1191171001 0.438306910937 0.285919528349} H8 23 1
1 {} {0.157061285775 0.416245645165 0.200103839097} H9 24 1
1 {} {0.172184485585 0.584707518135 0.103969713751} H10 25 1
1 {} {0.102465906311 0.584532905814 0.29448209408} H11 26 1
1 {} {0.374655941553 0.559468952552 0.266877828239} H12 27 1
1 {} {0.35714693125 0.598319267124 0.417741236565} H13 28 1
1 {} {0.471482970578 0.422812346658 0.409979491736} H14 29 1
1 {} {0.449578379811 0.457554702454 0.260551834682} H15 30 1
1 {} {0.341171991359 0.373233228675 0.440856921807} H16 31 1
1 {} {0.412115382223 0.388134095165 0.520387187958} H17 32 1
1 {} {0.311901072859 0.476678608272 0.555591580309} H18 33 1
1 {} {0.359512092632 0.490586664487 0.610523774959} H19 34 1
1 {} {0.4921815666 0.569586692633 0.317738894991} H20 35 1
1 {} {0.474387758185 0.576958897047 0.422148468045} H21 36 1
6 {} {0.64737756047 0.638580707119 0.490160574821} C4 37 1
14 {} {0.608023519106 0.574803607387 0.442559714644} Si6 38 1
14 {} {0.644964955984 0.725211022187 0.445357776916} Si7 39 1
8 {} {0.605378241753 0.583034862796 0.332790698846} O5 40 1
8 {} {0.62752688735 0.49997220306 0.466579917806} O6 41 1
6 {} {0.551327653317 0.581095539728 0.492439302946} C5 42 1
6 {} {0.597380933911 0.775654964697 0.490088411819} C6 43 1
8 {} {0.6406171283 0.714425089138 0.334868979604} O7 44 1
8 {} {0.692579760727 0.766554628802 0.461006251543} O8 45 1
14 {} {0.638106616026 0.422083553553 0.438672462894} Si8 46 1
7 {} {0.592832564569 0.369929237443 0.456944551854} N4 47 1
14 {} {0.573302458273 0.320577377575 0.368321382102} Si9 48 1
14 {} {0.568015743348 0.366584440165 0.562967466001} Si10 49 1
7 {} {0.603359693763 0.385343671005 0.650137394699} N5 50 1
7 {} {0.608234346094 0.257962082402 0.330932230865} N6 51 1
1 {} {0.643186393963 0.64007042156 0.563235011087} H22 52 1
1 {} {0.681415870366 0.619806133847 0.477749742196} H23 53 1
1 {} {0.617830506737 0.625313309171 0.310857362339} H24 54 1
1 {} {0.551089187418 0.571040517966 0.564352463455} H25 55 1
1 {} {0.529849405325 0.543643928424 0.460601706267} H26 56 1
1 {} {0.536482447164 0.630711608478 0.480742255229} H27 57 1
1 {} {0.596612131223 0.826075828227 0.460674165503} H28 58 1
1 {} {0.599425429027 0.781169537608 0.563032865353} H29 59 1
1 {} {0.565307370947 0.751502975514 0.474888242279} H30 60 1
1 {} {0.648677903529 0.75181235746 0.29692036063} H31 61 1
1 {} {0.692921631826 0.801590361882 0.505631441334} H32 62 1
1 {} {0.649673918702 0.417050201189 0.341936317039} H33 63 1
1 {} {0.677317883693 0.401748150406 0.493503975601} H34 64 1
1 {} {0.531483066471 0.288708999485 0.401169845688} H35 65 1
1 {} {0.565076666899 0.363541035847 0.288761339533} H36 66 1
1 {} {0.530930686058 0.415986316103 0.569659136953} H37 67 1
1 {} {0.550937041784 0.297129962423 0.575062366156} H38 68 1
1 {} {0.609911807875 0.43396055854 0.665236670666} H39 69 1
1 {} {0.63038679846 0.356227162053 0.66342274782} H40 70 1
1 {} {0.632863990872 0.269059534446 0.286752182886} H41 71 1
1 {} {0.61778890718 0.220222815621 0.372183947014} 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
@end
@data
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Color string {{#65d9f0}}
Criteria string {{}}
DisplayLine int 0
IeqJ int 1
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Length int 1
Name string {{}}
Table string {{}}
Type string atom
UseColor int 0
@end
@data
@end