iterations/neb0_image02_iter58.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 {} {0.205316773611 0.52898461506 0.309394662145} C1 1 1
14 {} {0.259268901666 0.491510175452 0.268268913614} Si1 2 1
14 {} {0.158373980916 0.53706981284 0.229022535559} Si2 3 1
8 {} {0.271590649684 0.523077528905 0.169498371635} O1 4 1
8 {} {0.299286134746 0.512051677193 0.338468590064} O2 5 1
6 {} {0.256935118311 0.398301301082 0.261877693245} C2 6 1
6 {} {0.126718774552 0.457494621775 0.211442548668} C3 7 1
8 {} {0.18241896701 0.562755862551 0.134162209209} O3 8 1
8 {} {0.123190093799 0.59810496644 0.257439654774} O4 9 1
14 {} {0.350741639635 0.541085324825 0.344601227303} Si3 10 1
7 {} {0.385498650187 0.47851805495 0.386318878981} N1 11 1
14 {} {0.439640772228 0.475907189181 0.344179341965} Si4 12 1
14 {} {0.365266097051 0.423998541377 0.468622158999} Si5 13 1
7 {} {0.33572835591 0.461134488869 0.55424615146} N2 14 1
7 {} {0.461758471229 0.555436127563 0.349363379181} N3 15 1
1 {} {0.193689215784 0.500783951377 0.368212609294} H1 16 1
1 {} {0.213234789706 0.579900209424 0.333217079473} H2 17 1
1 {} {0.246434729216 0.544616217636 0.139111120408} H3 18 1
1 {} {0.251576836923 0.374898911396 0.327383022421} H4 19 1
1 {} {0.288628715626 0.379112046666 0.235124861742} H5 20 1
1 {} {0.230196862596 0.381659319511 0.216774295948} H6 21 1
1 {} {0.100405578966 0.464058555425 0.161095574818} H7 22 1
1 {} {0.11092184174 0.439847044897 0.273389919147} H8 23 1
1 {} {0.149010430519 0.417536577789 0.187882450661} H9 24 1
1 {} {0.163828336221 0.586333388941 0.0917670143288} H10 25 1
1 {} {0.0947544082194 0.585387081385 0.282836222441} H11 26 1
1 {} {0.367271958717 0.561560951347 0.255263647552} H12 27 1
1 {} {0.349379007351 0.599891387238 0.405870423057} H13 28 1
1 {} {0.463621690965 0.423369771002 0.396290582033} H14 29 1
1 {} {0.441515941268 0.458108305943 0.247475007039} H15 30 1
1 {} {0.334053982311 0.374742883931 0.428076223149} H16 31 1
1 {} {0.404871911301 0.38961888092 0.507951705567} H17 32 1
1 {} {0.304037397287 0.477223817516 0.542126975964} H18 33 1
1 {} {0.351165878683 0.49241068444 0.597843344216} H19 34 1
1 {} {0.485077886652 0.570304758501 0.304525019689} H20 35 1
1 {} {0.466692008641 0.578437461864 0.409168572481} H21 36 1
6 {} {0.655360923865 0.637541176544 0.502558888908} C4 37 1
14 {} {0.615712406148 0.573611128689 0.455971050191} Si6 38 1
14 {} {0.652509256966 0.724224471535 0.457538857073} Si7 39 1
8 {} {0.612016008514 0.582052844866 0.346634431203} O5 40 1
8 {} {0.635988596067 0.498912357842 0.479405931558} O6 41 1
6 {} {0.55893363028 0.579265928241 0.506300911829} C5 42 1
6 {} {0.6049619819 0.774691055351 0.502684485455} C6 43 1
8 {} {0.648228173195 0.713152286379 0.347272544938} O7 44 1
8 {} {0.700044388947 0.766196770464 0.472204042126} O8 45 1
14 {} {0.646307009013 0.420847665002 0.451500500203} Si8 46 1
7 {} {0.600991339022 0.368556062372 0.469029861228} N4 47 1
14 {} {0.580983293606 0.319738043893 0.379997241271} Si9 48 1
14 {} {0.576176560568 0.364409710306 0.575575480387} Si10 49 1
7 {} {0.611327224515 0.384249823722 0.661300146203} N5 50 1
7 {} {0.615221477873 0.256149420407 0.341969231493} N6 51 1
1 {} {0.651454303367 0.638953277844 0.57569555394} H22 52 1
1 {} {0.689540683445 0.619531542545 0.489484705905} H23 53 1
1 {} {0.625040437963 0.623461667235 0.323739781923} H24 54 1
1 {} {0.558643515459 0.570389683597 0.578684623673} H25 55 1
1 {} {0.537400777669 0.541415410439 0.474847481516} H26 56 1
1 {} {0.544003269093 0.628737391606 0.493759614395} H27 57 1
1 {} {0.604269830351 0.825087312839 0.473097512329} H28 58 1
1 {} {0.60712082164 0.780441569772 0.575629601376} H29 59 1
1 {} {0.572811753376 0.750616101864 0.48784839685} H30 60 1
1 {} {0.656563956108 0.750138192366 0.309098614502} H31 61 1
1 {} {0.700497399584 0.800711820121 0.517954246005} H32 62 1
1 {} {0.657535212439 0.415827305827 0.354999081917} H33 63 1
1 {} {0.685366342951 0.40062550097 0.506452609991} H34 64 1
1 {} {0.539253746535 0.288409276174 0.413896033432} H35 65 1
1 {} {0.573094416226 0.362784640632 0.301311181901} H36 66 1
1 {} {0.538384923596 0.413083430018 0.58277367918} H37 67 1
1 {} {0.559432484773 0.294823425799 0.587553446137} H38 68 1
1 {} {0.617207390964 0.43300817672 0.677833410484} H39 69 1
1 {} {0.638469510979 0.354935391499 0.67664773284} H40 70 1
1 {} {0.640062706908 0.267333707322 0.297842811916} H41 71 1
1 {} {0.624659381688 0.218156844089 0.382422581119} 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
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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
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@data
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