iterations/neb0_image06_iter61.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 {} {0.217904754802 0.526229768832 0.330062790415} C1 1 1
14 {} {0.271539733642 0.488898314083 0.288772618311} Si1 2 1
14 {} {0.171434528984 0.534781810036 0.250111288189} Si2 3 1
8 {} {0.284151534404 0.518228930044 0.188648003414} O1 4 1
8 {} {0.308997787353 0.513713596216 0.362127382158} O2 5 1
6 {} {0.270538493722 0.395448097115 0.283910707539} C2 6 1
6 {} {0.140269317047 0.45498363236 0.231922848615} C3 7 1
8 {} {0.195954110185 0.562610951994 0.156844817257} O3 8 1
8 {} {0.135643218999 0.594763852234 0.279668937675} O4 9 1
14 {} {0.360772433908 0.538188153594 0.363527957624} Si3 10 1
7 {} {0.393303895709 0.471213825219 0.3995706359} N1 11 1
14 {} {0.443672774587 0.471058279771 0.342995800784} Si4 12 1
14 {} {0.376822438597 0.420044574122 0.488476649395} Si5 13 1
7 {} {0.348772259166 0.4585916024 0.575536389124} N2 14 1
7 {} {0.450001177518 0.555003283573 0.322833237541} N3 15 1
1 {} {0.207043785343 0.498027002235 0.389416940557} H1 16 1
1 {} {0.226783863041 0.576815375397 0.353719605451} H2 17 1
1 {} {0.259606355295 0.54215117605 0.159607080092} H3 18 1
1 {} {0.265162086624 0.372217428202 0.349574460728} H4 19 1
1 {} {0.302216068484 0.376216286844 0.257044300442} H5 20 1
1 {} {0.243800312922 0.378637930306 0.238712454365} H6 21 1
1 {} {0.113713512177 0.46155857024 0.182233624739} H7 22 1
1 {} {0.124615022926 0.438148960313 0.294368433539} H8 23 1
1 {} {0.162012143865 0.414284207986 0.208740519007} H9 24 1
1 {} {0.177184139685 0.58444002292 0.11314833684} H10 25 1
1 {} {0.107655625873 0.580598633307 0.305426788378} H11 26 1
1 {} {0.37651389195 0.558354885079 0.274357536237} H12 27 1
1 {} {0.3634363551 0.596261477528 0.427074312973} H13 28 1
1 {} {0.477047345151 0.440056052099 0.402377198605} H14 29 1
1 {} {0.446413084312 0.43102612741 0.255260660346} H15 30 1
1 {} {0.345134910303 0.368240756493 0.45517012502} H16 31 1
1 {} {0.41698315675 0.38783530577 0.529014404071} H17 32 1
1 {} {0.317111488598 0.475664692811 0.565484470458} H18 33 1
1 {} {0.363990900605 0.48992864169 0.619611113645} H19 34 1
1 {} {0.482478103322 0.565576209654 0.313711851076} H20 35 1
1 {} {0.434957309864 0.588272848433 0.370246208748} H21 36 1
6 {} {0.653610923938 0.642029694412 0.482040228428} C4 37 1
14 {} {0.611777702064 0.578052132342 0.445133191615} Si6 38 1
14 {} {0.642855394944 0.727915281866 0.435272372025} Si7 39 1
8 {} {0.594097567285 0.587824940687 0.341858209282} O5 40 1
8 {} {0.630893658008 0.501690904647 0.458624521755} O6 41 1
6 {} {0.562006073242 0.580442025761 0.517705443856} C5 42 1
6 {} {0.592564771667 0.775572242967 0.479555845948} C6 43 1
8 {} {0.637761701532 0.715654559468 0.325131965466} O7 44 1
8 {} {0.688159714181 0.776049289568 0.44836909803} O8 45 1
14 {} {0.634582569051 0.422439492741 0.430094929201} Si8 46 1
7 {} {0.587617456238 0.372620859209 0.448911493428} N4 47 1
14 {} {0.567293087737 0.322291627868 0.359139095153} Si9 48 1
14 {} {0.563196323675 0.366733248504 0.555229120068} Si10 49 1
7 {} {0.59831453858 0.385837764257 0.64186081128} N5 50 1
7 {} {0.602176620477 0.2592664223 0.32128992853} N6 51 1
1 {} {0.645948652875 0.644209214918 0.553917034642} H22 52 1
1 {} {0.690246407888 0.632824294888 0.475412706197} H23 53 1
1 {} {0.6079222324 0.623314545718 0.306784697378} H24 54 1
1 {} {0.568887304298 0.590445370528 0.590597193144} H25 55 1
1 {} {0.547722634298 0.530128376182 0.507481995031} H26 56 1
1 {} {0.538250458235 0.617307363841 0.492508225845} H27 57 1
1 {} {0.591289764619 0.826415315478 0.450597795351} H28 58 1
1 {} {0.594472954143 0.782103615955 0.552485958041} H29 59 1
1 {} {0.559944703411 0.752428046132 0.465238866771} H30 60 1
1 {} {0.643205885658 0.75290115637 0.284861902284} H31 61 1
1 {} {0.687648701336 0.806957638862 0.498742524821} H32 62 1
1 {} {0.644097361969 0.416418841351 0.332970164933} H33 63 1
1 {} {0.67319039041 0.399211262608 0.484683289909} H34 64 1
1 {} {0.525890432497 0.289548082875 0.392739779172} H35 65 1
1 {} {0.559545827791 0.36492148252 0.280264842565} H36 66 1
1 {} {0.525600575448 0.416061350696 0.564901139086} H37 67 1
1 {} {0.545643892424 0.297541985833 0.566226047277} H38 68 1
1 {} {0.604116016117 0.434868078728 0.657895105905} H39 69 1
1 {} {0.625893479452 0.35761491532 0.655827360979} H40 70 1
1 {} {0.626440615486 0.269786961625 0.276107811002} H41 71 1
1 {} {0.611173645935 0.219803431033 0.360036422182} 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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Atom2 reference AsymmetricAtom
Key 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 {{}}
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Name string {{}}
Table string {{}}
Type string atom
UseColor int 0
@end
@data
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