iterations/neb0_image04_iter5.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 {} {0.354804180712 0.545453969083 0.422428733618} C1 1 1
14 {} {0.335716200885 0.512429968261 0.533479089663} Si1 2 1
14 {} {0.410008784168 0.587585214477 0.418254501516} Si2 3 1
8 {} {0.339002993904 0.572702520125 0.608739598754} O1 4 1
8 {} {0.282855077048 0.490448834775 0.525537985161} O2 5 1
6 {} {0.367394601837 0.436479592672 0.568883026463} C2 6 1
6 {} {0.459065756991 0.530033901105 0.411970519893} C3 7 1
8 {} {0.411637159513 0.631976386214 0.513328598455} O3 8 1
8 {} {0.410348982806 0.638478716281 0.330450559387} O4 9 1
14 {} {0.230486843847 0.496028073277 0.556166429872} Si3 10 1
7 {} {0.210856927922 0.417351890291 0.587588044362} N1 11 1
14 {} {0.174819085288 0.413013460931 0.679421529099} Si4 12 1
14 {} {0.226445387519 0.347336044369 0.523630579437} Si5 13 1
7 {} {0.227676870799 0.359681480976 0.410031542883} N2 14 1
7 {} {0.127307902616 0.461323497063 0.672267173909} N3 15 1
1 {} {0.354341511617 0.505014847505 0.372394178181} H1 16 1
1 {} {0.329860760358 0.582609231876 0.400429623294} H2 17 1
1 {} {0.362781489782 0.604854149237 0.595691448905} H3 18 1
1 {} {0.364064596301 0.395479412042 0.520381672548} H4 19 1
1 {} {0.354713318226 0.418420228206 0.633380117428} H5 20 1
1 {} {0.403102193949 0.447454813415 0.577169225121} H6 21 1
1 {} {0.490876133832 0.557620051303 0.411204002816} H7 22 1
1 {} {0.457660272764 0.499391068157 0.35099486929} H8 23 1
1 {} {0.460040085598 0.495872975691 0.469366838379} H9 24 1
1 {} {0.436882753458 0.661296665288 0.523620112321} H10 25 1
1 {} {0.438696753841 0.647269320622 0.301684233494} H11 26 1
1 {} {0.224718304033 0.541718957775 0.634161822289} H12 27 1
1 {} {0.204981835158 0.522620798079 0.478447116577} H13 28 1
1 {} {0.161930228917 0.34129602247 0.687571945723} H14 29 1
1 {} {0.197855091518 0.437339865373 0.761337704102} H15 30 1
1 {} {0.272383652446 0.325647183409 0.548553854841} H16 31 1
1 {} {0.193324004245 0.29392110662 0.543930188184} H17 32 1
1 {} {0.254106972642 0.383706246723 0.382097239334} H18 33 1
1 {} {0.199202307444 0.370372640304 0.376034647604} H19 34 1
1 {} {0.127115967639 0.508917741656 0.696029401166} H20 35 1
1 {} {0.104637987399 0.455392626551 0.62248749126} H21 36 1
6 {} {0.587178241957 0.337229399433 0.309439711815} C4 37 1
14 {} {0.582381655426 0.370720732511 0.426447201782} Si6 38 1
14 {} {0.571222021423 0.248128056645 0.291532541013} Si7 39 1
8 {} {0.611033443538 0.321708441764 0.494444842494} O5 40 1
8 {} {0.605047830502 0.445848651802 0.431427586446} O6 41 1
6 {} {0.523167778716 0.379428139785 0.463016478425} C5 42 1
6 {} {0.510325603437 0.237532368852 0.267897532387} C6 43 1
8 {} {0.586500765885 0.209492015066 0.385795917075} O7 44 1
8 {} {0.600929520846 0.211152891209 0.211647331235} O8 45 1
14 {} {0.648783064474 0.490628869485 0.460147203355} Si8 46 1
7 {} {0.633219196566 0.571735634324 0.486891625952} N4 47 1
14 {} {0.639707477374 0.59939827929 0.597656256844} Si9 48 1
14 {} {0.609354021932 0.625409952933 0.408148152446} Si10 49 1
7 {} {0.62041453971 0.606292379662 0.298054702775} N5 50 1
7 {} {0.692489660985 0.619103048979 0.633649589086} N6 51 1
1 {} {0.567754086499 0.36898327133 0.263487481058} H22 52 1
1 {} {0.622500907519 0.342358110907 0.289848806632} H23 53 1
1 {} {0.609471651199 0.274575713467 0.47696059394} H24 54 1
1 {} {0.504078037059 0.412357661255 0.418533124213} H25 55 1
1 {} {0.521925038347 0.400955188273 0.530563132585} H26 56 1
1 {} {0.506359620622 0.33055657267 0.465438341066} H27 57 1
1 {} {0.500984908336 0.18441532852 0.263241222785} H28 58 1
1 {} {0.501084012643 0.261696159177 0.20452416031} H29 59 1
1 {} {0.489898485176 0.260439655156 0.320625880791} H30 60 1
1 {} {0.589168368114 0.161147632273 0.383552765883} H31 61 1
1 {} {0.587729039548 0.207121209489 0.152914772286} H32 62 1
1 {} {0.670776463169 0.461858689883 0.540728072921} H33 63 1
1 {} {0.680495988681 0.490246726919 0.383443128155} H34 64 1
1 {} {0.612232480108 0.661544067535 0.604246709017} H35 65 1
1 {} {0.623381788423 0.546368960255 0.659450237353} H36 66 1
1 {} {0.559656192896 0.62450125245 0.415826845126} H37 67 1
1 {} {0.626323798731 0.694179761122 0.426323408062} H38 68 1
1 {} {0.604099760295 0.567588630086 0.268527895071} H39 69 1
1 {} {0.65209113276 0.609671608184 0.274251528095} H40 70 1
1 {} {0.713887963188 0.581993899737 0.651657437222} H41 71 1
1 {} {0.709474444793 0.658217866984 0.606598443476} H42 72 1
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