iterations/neb0_image02_iter25.sci output for 43: 3.6A-->1.6A 715(amd-3) Si-CH2H...H2HC-Si two dimer closed (TSS)
Status:
finished
#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 {} {0.35109323326 0.55508073 0.421931986027} C1 1 1
14 {} {0.332000750606 0.522004887089 0.532977870852} Si1 2 1
14 {} {0.406302976504 0.597217574154 0.417738825196} Si2 3 1
8 {} {0.33536138371 0.582289574182 0.60825912945} O1 4 1
8 {} {0.279128400362 0.500007452962 0.524970149261} O2 5 1
6 {} {0.363685397981 0.446061172272 0.568373488116} C2 6 1
6 {} {0.455409270553 0.539636242245 0.411447939648} C3 7 1
8 {} {0.40793896904 0.641663676987 0.512812064072} O3 8 1
8 {} {0.406672071042 0.648181455003 0.329954980256} O4 9 1
14 {} {0.226776061738 0.505625560369 0.555582518398} Si3 10 1
7 {} {0.207152311213 0.426961144299 0.587007827993} N1 11 1
14 {} {0.171143928179 0.422706805162 0.678919146325} Si4 12 1
14 {} {0.222763159084 0.356965352316 0.522963779777} Si5 13 1
7 {} {0.223994349371 0.369227753616 0.40934212134} N2 14 1
7 {} {0.12360764687 0.470978218253 0.671848653151} N3 15 1
1 {} {0.350659513431 0.514645662153 0.371903500896} H1 16 1
1 {} {0.326144293405 0.592202901312 0.399892767797} H2 17 1
1 {} {0.359081787703 0.614429178375 0.595114093053} H3 18 1
1 {} {0.360367750406 0.405066131377 0.519885222527} H4 19 1
1 {} {0.351037183203 0.428000871821 0.632891525293} H5 20 1
1 {} {0.39939326763 0.45709068933 0.576626587303} H6 21 1
1 {} {0.487193484458 0.567282939351 0.410688267116} H7 22 1
1 {} {0.453995591173 0.509038042402 0.350478127054} H8 23 1
1 {} {0.45638156327 0.505462532642 0.468874828312} H9 24 1
1 {} {0.433154751027 0.6709974097 0.523059668457} H10 25 1
1 {} {0.434970621895 0.656854809301 0.301136443587} H11 26 1
1 {} {0.221040909948 0.551349517061 0.633562926023} H12 27 1
1 {} {0.201302841765 0.532282604296 0.477842823657} H13 28 1
1 {} {0.158286018429 0.350981458888 0.687127317606} H14 29 1
1 {} {0.194211457466 0.447083382298 0.760782243274} H15 30 1
1 {} {0.26869796505 0.335287810639 0.547921878654} H16 31 1
1 {} {0.189634435411 0.303557451483 0.543375227886} H17 32 1
1 {} {0.250391439014 0.393324230359 0.38149937731} H18 33 1
1 {} {0.195491244426 0.380055373408 0.375457740564} H19 34 1
1 {} {0.123452191359 0.51859293387 0.695446009691} H20 35 1
1 {} {0.100961573356 0.465034221965 0.621996808039} H21 36 1
6 {} {0.590858087525 0.327622537041 0.309991859202} C4 37 1
14 {} {0.586078422419 0.361056104647 0.427002331753} Si6 38 1
14 {} {0.57492114655 0.238555268966 0.292001487616} Si7 39 1
8 {} {0.614690018612 0.312032620221 0.495036471328} O5 40 1
8 {} {0.608754714543 0.43611190197 0.432018144844} O6 41 1
6 {} {0.526825164621 0.36987720234 0.463579441143} C5 42 1
6 {} {0.514028024536 0.227839947497 0.268431943942} C6 43 1
8 {} {0.590147304763 0.199880994184 0.386297642974} O7 44 1
8 {} {0.604702258642 0.201727336199 0.212124400337} O8 45 1
14 {} {0.652462245683 0.480979242539 0.460694674498} Si8 46 1
7 {} {0.636945795666 0.562074311413 0.487573904497} N4 47 1
14 {} {0.643474397088 0.589799481904 0.598142279093} Si9 48 1
14 {} {0.612965361739 0.615749480303 0.408828110673} Si10 49 1
7 {} {0.62425342664 0.596276801942 0.298929742113} N5 50 1
7 {} {0.696125354204 0.609603041736 0.634584502481} N6 51 1
1 {} {0.571449215253 0.359399824672 0.264034236464} H22 52 1
1 {} {0.626194051704 0.332746157173 0.290407668562} H23 53 1
1 {} {0.613179465874 0.264856915907 0.477452103894} H24 54 1
1 {} {0.507725773056 0.402868585313 0.419004806573} H25 55 1
1 {} {0.525592271909 0.391332219486 0.531111297525} H26 56 1
1 {} {0.510022375692 0.32098399748 0.465895680805} H27 57 1
1 {} {0.504746996371 0.174713127993 0.263830457897} H28 58 1
1 {} {0.504717594567 0.252002299901 0.205103198057} H29 59 1
1 {} {0.493621451521 0.250692915927 0.321235859316} H30 60 1
1 {} {0.592970936453 0.151540549807 0.383984629743} H31 61 1
1 {} {0.591426759965 0.197529780388 0.15341379332} H32 62 1
1 {} {0.674490620738 0.452244046411 0.541310604189} H33 63 1
1 {} {0.684132477433 0.480615153618 0.383959325875} H34 64 1
1 {} {0.615904867939 0.651839790002 0.604599310353} H35 65 1
1 {} {0.627058348998 0.536691950565 0.659703448129} H36 66 1
1 {} {0.563279717998 0.615029306347 0.416310353031} H37 67 1
1 {} {0.630033780765 0.68453706157 0.426587011476} H38 68 1
1 {} {0.607650628948 0.558048249273 0.268933221789} H39 69 1
1 {} {0.655694866271 0.599991341035 0.274836357426} H40 70 1
1 {} {0.717601720211 0.572359300271 0.652228588092} H41 71 1
1 {} {0.713226529881 0.648689732058 0.607213542342} H42 72 1
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@Columns Bond
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