./iterations/neb0_image04_iter5.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_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 {} {0.363763546671 0.561039961615 0.412874235927} C1 1 1
14 {} {0.340476974862 0.534367330701 0.523550240611} Si1 2 1
14 {} {0.425505187821 0.571774497529 0.408467084258} Si2 3 1
8 {} {0.353632138686 0.591142391198 0.599578099024} O1 4 1
8 {} {0.285522654575 0.532514915247 0.516603652968} O2 5 1
6 {} {0.359424236837 0.44917259443 0.558260088691} C2 6 1
6 {} {0.456660435629 0.491501198268 0.393805644074} C3 7 1
8 {} {0.438334662779 0.606885568043 0.507398677304} O3 8 1
8 {} {0.438371340905 0.623353262997 0.325291755742} O4 9 1
14 {} {0.235079271042 0.537076597762 0.557841959616} Si3 10 1
7 {} {0.215394675942 0.459035167635 0.592011535549} N1 11 1
14 {} {0.192934022171 0.45074881092 0.699410977731} Si4 12 1
14 {} {0.215951137997 0.391370366139 0.516963968802} Si5 13 1
7 {} {0.209891506072 0.412709528293 0.406612187649} N2 14 1
7 {} {0.142505716406 0.489787425894 0.719551403764} N3 15 1
1 {} {0.353760650082 0.525288125069 0.360568662215} H1 16 1
1 {} {0.34814397039 0.609376132555 0.395869569138} H2 17 1
1 {} {0.383494098052 0.609549076913 0.589952234411} H3 18 1
1 {} {0.350701620321 0.410591374952 0.508923451129} H4 19 1
1 {} {0.343708249908 0.435374157589 0.621970306854} H5 20 1
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1 {} {0.492619941098 0.501217574929 0.390648869867} H7 22 1
1 {} {0.447050992013 0.467330313092 0.330793332147} H8 23 1
1 {} {0.450496837585 0.456028826937 0.448305958405} H9 24 1
1 {} {0.469101939773 0.621373037038 0.513535216115} H10 25 1
1 {} {0.470348100074 0.625805916601 0.314010484903} H11 26 1
1 {} {0.233358817948 0.581340698028 0.638106201936} H12 27 1
1 {} {0.206220719065 0.565274897316 0.48619185844} H13 28 1
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1 {} {0.259261227177 0.354827238173 0.522772076302} H16 31 1
1 {} {0.178376813838 0.34664626216 0.543532706369} H17 32 1
1 {} {0.236886219013 0.42718619771 0.37044551044} H18 33 1
1 {} {0.181857108573 0.435923742259 0.384308958328} H19 34 1
1 {} {0.141733126206 0.539374074864 0.734619866927} H20 35 1
1 {} {0.114465670776 0.476040682756 0.686040787057} H21 36 1
6 {} {0.627047737004 0.631631766134 0.350105360338} C4 37 1
14 {} {0.584076501584 0.569093150726 0.387557163409} Si6 38 1
14 {} {0.621426461965 0.720154126775 0.386606572917} Si7 39 1
8 {} {0.533779700545 0.605044833706 0.382098550019} O5 40 1
8 {} {0.584730756932 0.504670235079 0.320420423772} O6 41 1
6 {} {0.594998374533 0.537179325005 0.502404371055} C5 42 1
6 {} {0.63955576589 0.737183823647 0.503805781891} C6 43 1
8 {} {0.566539680168 0.734938654613 0.375066497188} O7 44 1
8 {} {0.649246514421 0.769432568929 0.316791417783} O8 45 1
14 {} {0.578290173672 0.444254165909 0.247470705925} Si8 46 1
7 {} {0.590830691349 0.366181353569 0.290492394815} N4 47 1
14 {} {0.547199615473 0.309844023672 0.313984538446} Si9 48 1
14 {} {0.645379291032 0.340812837375 0.315770337283} Si10 49 1
7 {} {0.68647674983 0.386959115894 0.264625395286} N5 50 1
7 {} {0.523207993157 0.266677722077 0.227097108551} N6 51 1
1 {} {0.660447695424 0.613307245071 0.368897653218} H22 52 1
1 {} {0.626311279734 0.632438633377 0.276461097882} H23 53 1
1 {} {0.536067632754 0.653961391667 0.377233623498} H24 54 1
1 {} {0.627121510407 0.510617865677 0.505092382992} H25 55 1
1 {} {0.568911476042 0.501633578286 0.522744605303} H26 56 1
1 {} {0.595929477911 0.577694466294 0.552024129667} H27 57 1
1 {} {0.634295534046 0.789960516298 0.521998354118} H28 58 1
1 {} {0.675148022423 0.725788708953 0.513196985691} H29 59 1
1 {} {0.620578173287 0.706632708733 0.55158280263} H30 60 1
1 {} {0.556121592293 0.780822049983 0.372208740512} H31 61 1
1 {} {0.667087304139 0.805199587161 0.341883711025} H32 62 1
1 {} {0.530682921231 0.442351831312 0.218777540333} H33 63 1
1 {} {0.607538715301 0.460331492476 0.170008464845} H34 64 1
1 {} {0.567171422716 0.259170281589 0.375187506946} H35 65 1
1 {} {0.510457117318 0.347858488359 0.357251776537} H36 66 1
1 {} {0.654667325723 0.346895200403 0.413248294258} H37 67 1
1 {} {0.649163853037 0.269407619011 0.2876676456} H38 68 1
1 {} {0.699662378772 0.427826329064 0.294934038618} H39 69 1
1 {} {0.689418979842 0.389995087446 0.197261551832} H40 70 1
1 {} {0.501136225859 0.29006843298 0.186129068595} H41 71 1
1 {} {0.54072060757 0.231334626954 0.19319880471} H42 72 1
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