iterations/neb0_image05_iter3.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 {} {0.212837738672 0.527278957315 0.322402725779} C1 1 1
14 {} {0.266770406839 0.490306374696 0.28055111604} Si1 2 1
14 {} {0.166139065014 0.535793247819 0.241410674046} Si2 3 1
8 {} {0.279397545287 0.523493084969 0.182807718532} O1 4 1
8 {} {0.306742236815 0.510584220471 0.351564397124} O2 5 1
6 {} {0.264801033236 0.397118120602 0.273530877137} C2 6 1
6 {} {0.134606662967 0.456067760707 0.223650228363} C3 7 1
8 {} {0.190629250753 0.561602011027 0.147118378942} O3 8 1
8 {} {0.130789109541 0.596937100277 0.268272713284} O4 9 1
14 {} {0.358219402486 0.539492703397 0.356623597687} Si3 10 1
7 {} {0.392994311711 0.476585639297 0.398236173151} N1 11 1
14 {} {0.447327740363 0.475064269125 0.357284946565} Si4 12 1
14 {} {0.372571310159 0.422402731094 0.481093933367} Si5 13 1
7 {} {0.343478683317 0.460218379676 0.566453517897} N2 14 1
7 {} {0.469148234597 0.554671900668 0.363321786752} N3 15 1
1 {} {0.201226288295 0.49867928806 0.380886455661} H1 16 1
1 {} {0.220661553459 0.578109243492 0.346587468895} H2 17 1
1 {} {0.253830035713 0.543506574397 0.15205689629} H3 18 1
1 {} {0.2596522253 0.374166528642 0.339410595937} H4 19 1
1 {} {0.296532788954 0.378122526373 0.246749670962} H5 20 1
1 {} {0.238033258291 0.380014405318 0.228835913353} H6 21 1
1 {} {0.108086945342 0.462236488128 0.173596518712} H7 22 1
1 {} {0.119073928523 0.438305220705 0.285823515659} H8 23 1
1 {} {0.15701691901 0.416266863167 0.200020545526} H9 24 1
1 {} {0.172161244615 0.584698058754 0.103895355762} H10 25 1
1 {} {0.102418819808 0.584582150312 0.294366804711} H11 26 1
1 {} {0.374620929016 0.559471495235 0.266709031188} H12 27 1
1 {} {0.357095675271 0.598353625464 0.41768628768} H13 28 1
1 {} {0.471439118106 0.42264757247 0.410026475782} H14 29 1
1 {} {0.449526877495 0.457715245127 0.260624149313} H15 30 1
1 {} {0.341105066704 0.373223933891 0.440784824166} H16 31 1
1 {} {0.412057760984 0.388151473753 0.520354381052} H17 32 1
1 {} {0.31185145019 0.476684849617 0.555521090715} H18 33 1
1 {} {0.359486100622 0.490582449269 0.610467742531} H19 34 1
1 {} {0.492257377485 0.569717461414 0.317558887688} H20 35 1
1 {} {0.475062889219 0.576943045506 0.423284105254} H21 36 1
6 {} {0.647359783213 0.638519327095 0.490269658023} C4 37 1
14 {} {0.607896670897 0.574688964234 0.442497854856} Si6 38 1
14 {} {0.645003886221 0.725188818598 0.445465650038} Si7 39 1
8 {} {0.605559493238 0.582959416832 0.332708308772} O5 40 1
8 {} {0.627540168231 0.499988123561 0.466641014402} O6 41 1
6 {} {0.550905728051 0.580789127192 0.491728269301} C5 42 1
6 {} {0.597420208909 0.775631964842 0.490152917047} C6 43 1
8 {} {0.640663563938 0.714422376023 0.33497015719} O7 44 1
8 {} {0.692624005378 0.766520965763 0.46110622844} O8 45 1
14 {} {0.638160146056 0.422044609205 0.438749372502} Si8 46 1
7 {} {0.592853178773 0.36990142852 0.456907006977} N4 47 1
14 {} {0.573292023577 0.320647955962 0.368384998057} Si9 48 1
14 {} {0.568162382596 0.366589402134 0.563313441788} Si10 49 1
7 {} {0.603391367779 0.385346096311 0.650338715301} N5 50 1
7 {} {0.608318518322 0.257982065443 0.331097847139} N6 51 1
1 {} {0.643218363627 0.640070772245 0.563381908155} H22 52 1
1 {} {0.681415876154 0.619725372628 0.477846642508} H23 53 1
1 {} {0.617902954017 0.625353952852 0.310908798684} H24 54 1
1 {} {0.550972065701 0.570900484646 0.56359287371} H25 55 1
1 {} {0.528945267767 0.543880834776 0.459855621969} H26 56 1
1 {} {0.536360029465 0.630841794842 0.480605920934} H27 57 1
1 {} {0.596665285567 0.826056261044 0.460778237634} H28 58 1
1 {} {0.599476939193 0.781146349369 0.563094356268} H29 59 1
1 {} {0.565347769647 0.751458648851 0.474955851377} H30 60 1
1 {} {0.648722185792 0.751817029381 0.297023013787} H31 61 1
1 {} {0.692964091578 0.801576522312 0.505729261281} H32 62 1
1 {} {0.649723276642 0.417016010731 0.342016463548} H33 63 1
1 {} {0.67735938461 0.4016953441 0.493549539258} H34 64 1
1 {} {0.531518905569 0.288658017354 0.401240712797} H35 65 1
1 {} {0.565124249735 0.36353789078 0.288775857578} H36 66 1
1 {} {0.530997774465 0.415972467132 0.569580922163} H37 67 1
1 {} {0.550967157573 0.297170459682 0.575086682732} H38 68 1
1 {} {0.609963869247 0.433926706139 0.665283261005} H39 69 1
1 {} {0.630400533504 0.356227113532 0.663427863042} H40 70 1
1 {} {0.632950973181 0.26903967739 0.286840595839} H41 71 1
1 {} {0.6178797941 0.220215600409 0.372332804928} 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}}}
@end
@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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Name string {{}}
Table string {{}}
Type string atom
UseColor int 0
@end
@data
@end