./neb0_image02_initial.sci output for 42: 3.3A-->1.3A 712(amd-3) Si-CH3H...HO-Si two dimer closed (TSS for CH3...OH)
Status:
running
#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 {} {0.359988764012 0.551476717268 0.413669864999} C1 1 1
14 {} {0.336702398296 0.524825136849 0.524360422287} Si1 2 1
14 {} {0.421636051785 0.562289837606 0.409253154642} Si2 3 1
8 {} {0.34984865238 0.581571613015 0.600367792785} O1 4 1
8 {} {0.281704404905 0.522940770255 0.51742061824} O2 5 1
6 {} {0.355641723649 0.439611743727 0.559039014491} C2 6 1
6 {} {0.452882438552 0.482103772246 0.39457784644} C3 7 1
8 {} {0.434580081708 0.597298520419 0.508112302757} O3 8 1
8 {} {0.434672618636 0.613648888393 0.326141377212} O4 9 1
14 {} {0.231320536877 0.527557174612 0.558639310676} Si3 10 1
7 {} {0.211608193592 0.449462229965 0.592786933577} N1 11 1
14 {} {0.189155012844 0.441178130943 0.700240937849} Si4 12 1
14 {} {0.212172513839 0.381764094661 0.51775468578} Si5 13 1
7 {} {0.20611320069 0.403189542504 0.4074106712} N2 14 1
7 {} {0.138728564152 0.480226903255 0.720310386765} N3 15 1
1 {} {0.349973844655 0.51572838476 0.361348468845} H1 16 1
1 {} {0.344357077149 0.599830817784 0.396655395384} H2 17 1
1 {} {0.379717636313 0.600004707531 0.590744400358} H3 18 1
1 {} {0.346923986015 0.401041256275 0.509716348363} H4 19 1
1 {} {0.339936635321 0.425822315232 0.622759542565} H5 20 1
1 {} {0.391982781371 0.438406659812 0.569022111057} H6 21 1
1 {} {0.488970906489 0.491696791903 0.391414899349} H7 22 1
1 {} {0.443293675589 0.457814198408 0.331570190537} H8 23 1
1 {} {0.446761578077 0.446521802013 0.449066447793} H9 24 1
1 {} {0.465327890764 0.611908274245 0.514343059959} H10 25 1
1 {} {0.466645098805 0.616505116532 0.314789065341} H11 26 1
1 {} {0.229571758195 0.571771582349 0.638896923826} H12 27 1
1 {} {0.202439564329 0.555707571442 0.486984479956} H13 28 1
1 {} {0.18243929223 0.368098796629 0.714518994919} H14 29 1
1 {} {0.220695335891 0.470379574543 0.766266675666} H15 30 1
1 {} {0.255483406166 0.345276547482 0.523567780279} H16 31 1
1 {} {0.174599255624 0.337080448255 0.544319336863} H17 32 1
1 {} {0.233105756907 0.417619523063 0.371232979372} H18 33 1
1 {} {0.178073958246 0.426352878053 0.38509528906} H19 34 1
1 {} {0.137948436937 0.529813721207 0.735411042286} H20 35 1
1 {} {0.110679674518 0.466485811666 0.686825881143} H21 36 1
6 {} {0.630829052632 0.641205756139 0.349338573662} C4 37 1
14 {} {0.587743179075 0.578686523529 0.386734273601} Si6 38 1
14 {} {0.62518622665 0.729680123091 0.385811413769} Si7 39 1
8 {} {0.537462740094 0.614323922481 0.381321967677} O5 40 1
8 {} {0.588511569759 0.514200617877 0.319637766689} O6 41 1
6 {} {0.598791780898 0.546729717006 0.501628012324} C5 42 1
6 {} {0.643335253508 0.746743572432 0.503034632674} C6 43 1
8 {} {0.570333149424 0.744518992467 0.374271153583} O7 44 1
8 {} {0.653043356755 0.778988668835 0.316003834113} O8 45 1
14 {} {0.582110593164 0.453798870194 0.246730332275} Si8 46 1
7 {} {0.594605317092 0.375738639501 0.289717581632} N4 47 1
14 {} {0.550990893931 0.319399709236 0.313142319949} Si9 48 1
14 {} {0.649150505261 0.350388750923 0.314946119337} Si10 49 1
7 {} {0.690256074568 0.39648513516 0.26385922871} N5 50 1
7 {} {0.526969058755 0.276226400092 0.226333377859} N6 51 1
1 {} {0.664245768557 0.622862259592 0.368118573048} H22 52 1
1 {} {0.630094741483 0.641994731622 0.275662563954} H23 53 1
1 {} {0.539703809831 0.663374960824 0.376377035578} H24 54 1
1 {} {0.630911309902 0.520159269154 0.504303393152} H25 55 1
1 {} {0.572702740119 0.511178199556 0.521954580716} H26 56 1
1 {} {0.599714860372 0.587241711041 0.551231402485} H27 57 1
1 {} {0.638076467337 0.799516375116 0.521211904112} H28 58 1
1 {} {0.678928655522 0.735347468216 0.51241276031} H29 59 1
1 {} {0.624358912269 0.716189377919 0.550793781077} H30 60 1
1 {} {0.559905266419 0.790382808149 0.371423396424} H31 61 1
1 {} {0.670869178711 0.814755850854 0.34110545102} H32 62 1
1 {} {0.53445626991 0.451915083479 0.217993764492} H33 63 1
1 {} {0.611316668705 0.469885863655 0.169209902716} H34 64 1
1 {} {0.570950199214 0.268732971586 0.374411926708} H35 65 1
1 {} {0.51424734008 0.357404408944 0.356463711504} H36 66 1
1 {} {0.658447887745 0.356440433326 0.412456368973} H37 67 1
1 {} {0.652935684258 0.278960598965 0.286891183119} H38 68 1
1 {} {0.703431068055 0.437379024324 0.294139634647} H39 69 1
1 {} {0.693201107598 0.399553775335 0.196486083781} H40 70 1
1 {} {0.504914284535 0.299646302842 0.18533505159} H41 71 1
1 {} {0.544508647702 0.240887522853 0.19242393234} H42 72 1
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@Columns Bond
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@data
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