iterations/neb0_image04_iter19.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_image04
@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 {} {0.354800639465 0.545411268114 0.422458674135} C1 1 1
14 {} {0.335742074855 0.512336467418 0.533484968503} Si1 2 1
14 {} {0.409919713369 0.587793523455 0.418187002566} Si2 3 1
8 {} {0.339041177236 0.572578541001 0.608747538289} O1 4 1
8 {} {0.282848032313 0.490285157349 0.525505601062} O2 5 1
6 {} {0.367411079919 0.43642368608 0.568898878982} C2 6 1
6 {} {0.458955504536 0.530322001275 0.411859421562} C3 7 1
8 {} {0.411633174748 0.631967089365 0.5134427523} O3 8 1
8 {} {0.410280876223 0.63872455696 0.330435741677} O4 9 1
14 {} {0.230492762022 0.495935844597 0.556126536502} Si3 10 1
7 {} {0.210860797615 0.417256696387 0.587575775345} N1 11 1
14 {} {0.174844562977 0.41297686912 0.679465456188} Si4 12 1
14 {} {0.226448512718 0.347240541339 0.523592649811} Si5 13 1
7 {} {0.227677290032 0.359520536289 0.409953778137} N2 14 1
7 {} {0.127308284031 0.461262173553 0.672338168577} N3 15 1
1 {} {0.354379503378 0.504984135459 0.37241031294} H1 16 1
1 {} {0.329846784714 0.582521838665 0.400429149489} H2 17 1
1 {} {0.36280406323 0.60480524013 0.595660205347} H3 18 1
1 {} {0.364073022896 0.395417300486 0.520423856457} H4 19 1
1 {} {0.354740085053 0.418362130692 0.633399862302} H5 20 1
1 {} {0.403115115858 0.447410506951 0.577160198815} H6 21 1
1 {} {0.490809012168 0.55774541898 0.411257597645} H7 22 1
1 {} {0.457519538045 0.499572429346 0.351029468139} H8 23 1
1 {} {0.459793942801 0.496300627346 0.469360051785} H9 24 1
1 {} {0.436882913564 0.661329358623 0.523592963965} H10 25 1
1 {} {0.438711602495 0.647277430519 0.301729392483} H11 26 1
1 {} {0.224756155735 0.541658661019 0.6340863518} H12 27 1
1 {} {0.205021043163 0.522589598524 0.478402584479} H13 28 1
1 {} {0.161989227962 0.341276966328 0.687639538387} H14 29 1
1 {} {0.197903148861 0.437368597819 0.761342225744} H15 30 1
1 {} {0.272382501401 0.325597933266 0.548503119887} H16 31 1
1 {} {0.193306383306 0.293846789337 0.543957851775} H17 32 1
1 {} {0.254105456588 0.383647709124 0.382117706883} H18 33 1
1 {} {0.199207676474 0.370352725494 0.376047460465} H19 34 1
1 {} {0.12715410692 0.508897369633 0.696000837287} H20 35 1
1 {} {0.104668927901 0.455341818872 0.622520765524} H21 36 1
6 {} {0.587193694169 0.337312310076 0.309418917343} C4 37 1
14 {} {0.582505624919 0.370643710888 0.426467969801} Si6 38 1
14 {} {0.571205670394 0.248238015018 0.291551055176} Si7 39 1
8 {} {0.611185788767 0.321671257617 0.494468554881} O5 40 1
8 {} {0.605006482282 0.445839660204 0.431390827116} O6 41 1
6 {} {0.523307752972 0.379070179244 0.463136909606} C5 42 1
6 {} {0.510323598141 0.237589488231 0.26795528339} C6 43 1
8 {} {0.58648774664 0.209529019516 0.385780478001} O7 44 1
8 {} {0.600899269569 0.211325960621 0.211575058124} O8 45 1
14 {} {0.648738895755 0.490624441768 0.46013258924} Si8 46 1
7 {} {0.633200387975 0.571719951209 0.487130192245} N4 47 1
14 {} {0.639647442564 0.599436106346 0.597562730211} Si9 48 1
14 {} {0.6093189805 0.625380441219 0.408081264558} Si10 49 1
7 {} {0.620424176574 0.605987756923 0.298659144006} N5 50 1
7 {} {0.692585337717 0.619369620771 0.634086600732} N6 51 1
1 {} {0.567752023618 0.369055237245 0.263480291489} H22 52 1
1 {} {0.622511733151 0.342425745964 0.289820438256} H23 53 1
1 {} {0.609499024195 0.27459068563 0.476958570154} H24 54 1
1 {} {0.504344302905 0.411903480737 0.41833627478} H25 55 1
1 {} {0.521954762189 0.400876168098 0.530523768406} H26 56 1
1 {} {0.506410946261 0.33024542492 0.465525834946} H27 57 1
1 {} {0.501028067048 0.18446069577 0.263311076828} H28 58 1
1 {} {0.501040612966 0.261709373224 0.204582078629} H29 59 1
1 {} {0.489895450192 0.260426751022 0.32072366793} H30 60 1
1 {} {0.589236844129 0.161207830857 0.383495552679} H31 61 1
1 {} {0.587707711431 0.207209467345 0.152886239259} H32 62 1
1 {} {0.670767153008 0.461940709212 0.540721961062} H33 63 1
1 {} {0.680443251604 0.490304951737 0.383396235862} H34 64 1
1 {} {0.612200554967 0.661482232629 0.604027985222} H35 65 1
1 {} {0.623360185545 0.54644798651 0.659043583199} H36 66 1
1 {} {0.559527189511 0.624694427305 0.41571911746} H37 67 1
1 {} {0.626310909613 0.694272140139 0.426062010376} H38 68 1
1 {} {0.60401292093 0.567740691167 0.26838341941} H39 69 1
1 {} {0.652040666931 0.609692235506 0.274205574292} H40 70 1
1 {} {0.713851215401 0.58205377535 0.651654047382} H41 71 1
1 {} {0.709470908953 0.658308879332 0.606686554106} H42 72 1
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