iterations/neb0_image05_iter21.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_image05
@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 {} {0.356623277574 0.540526272642 0.422735432102} C1 1 1
14 {} {0.337589443543 0.507428933147 0.533795575262} Si1 2 1
14 {} {0.411563911362 0.583353652074 0.418270824598} Si2 3 1
8 {} {0.340909793252 0.567699490186 0.609009548488} O1 4 1
8 {} {0.284703899576 0.485560159932 0.525785892923} O2 5 1
6 {} {0.369292461298 0.431479133799 0.569169576107} C2 6 1
6 {} {0.460592864562 0.526149238696 0.411958285038} C3 7 1
8 {} {0.413446223212 0.627136602938 0.513878465554} O3 8 1
8 {} {0.411990818628 0.634085747026 0.330259489891} O4 9 1
14 {} {0.232321074776 0.491052127962 0.556413402693} Si3 10 1
7 {} {0.212764315438 0.41233984699 0.587894060539} N1 11 1
14 {} {0.176735057224 0.408060355456 0.679758483384} Si4 12 1
14 {} {0.228361104092 0.342362494233 0.523886303625} Si5 13 1
7 {} {0.229546343278 0.354857959905 0.410310595276} N2 14 1
7 {} {0.129227570012 0.45638930423 0.6725990186} N3 15 1
1 {} {0.356290101273 0.50007384931 0.372709439369} H1 16 1
1 {} {0.331622648074 0.577537452528 0.4007037111} H2 17 1
1 {} {0.364690245891 0.599866195474 0.595942563155} H3 18 1
1 {} {0.365966941314 0.390453195642 0.520705601572} H4 19 1
1 {} {0.356634652421 0.413396254492 0.633684591092} H5 20 1
1 {} {0.405005697517 0.442441479939 0.577430407646} H6 21 1
1 {} {0.492600948066 0.553071064274 0.411590577202} H7 22 1
1 {} {0.459135710049 0.495117758163 0.351410854778} H8 23 1
1 {} {0.461141378409 0.492386314231 0.469610172015} H9 24 1
1 {} {0.438767235525 0.656392858565 0.523876614548} H10 25 1
1 {} {0.44058247546 0.642389922109 0.302062414561} H11 26 1
1 {} {0.226614005508 0.536745264905 0.634415540012} H12 27 1
1 {} {0.206860082832 0.517670372388 0.478621466521} H13 28 1
1 {} {0.163867893983 0.336338768303 0.687935900704} H14 29 1
1 {} {0.199805490048 0.432416081541 0.761647420649} H15 30 1
1 {} {0.274292049718 0.320636644311 0.548759276988} H16 31 1
1 {} {0.195233481001 0.288931870459 0.544210194404} H17 32 1
1 {} {0.256018874196 0.378740187309 0.382321422114} H18 33 1
1 {} {0.201071100334 0.365444816291 0.37628456939} H19 34 1
1 {} {0.129047945035 0.504007724341 0.696282840881} H20 35 1
1 {} {0.106568263642 0.450390423976 0.622834124713} H21 36 1
6 {} {0.585306124627 0.342224991492 0.309151990389} C4 37 1
14 {} {0.580828828516 0.375359812522 0.426302030188} Si6 38 1
14 {} {0.569333028965 0.253145777915 0.291227322105} Si7 39 1
8 {} {0.609537534379 0.326521811551 0.494272816301} O5 40 1
8 {} {0.603088425753 0.450796904493 0.431084597223} O6 41 1
6 {} {0.521729017323 0.383130282876 0.463172508467} C5 42 1
6 {} {0.50843939317 0.242497428166 0.267662832708} C6 43 1
8 {} {0.584628470823 0.214520926257 0.385480167357} O7 44 1
8 {} {0.599047251423 0.216144166826 0.211365951965} O8 45 1
14 {} {0.64685758912 0.495490305927 0.459815784062} Si8 46 1
7 {} {0.631322197925 0.576589943795 0.486773219561} N4 47 1
14 {} {0.637906931889 0.604363682007 0.597326697482} Si9 48 1
14 {} {0.607404462355 0.630255241299 0.407984357907} Si10 49 1
7 {} {0.618586680703 0.610850066932 0.298351129473} N5 50 1
7 {} {0.690689096182 0.624232663072 0.633889060559} N6 51 1
1 {} {0.565861017487 0.373983986446 0.263228963908} H22 52 1
1 {} {0.620606094361 0.34733418534 0.289532200263} H23 53 1
1 {} {0.60762874457 0.279455528899 0.476712517639} H24 54 1
1 {} {0.503034494774 0.415683290922 0.41777775469} H25 55 1
1 {} {0.520146107306 0.405579270742 0.530237423267} H26 56 1
1 {} {0.504646940959 0.334441723688 0.465553846773} H27 57 1
1 {} {0.499150137033 0.189362420432 0.26304367475} H28 58 1
1 {} {0.499137668973 0.266615867336 0.204291031992} H29 59 1
1 {} {0.488009403122 0.265326699411 0.320455840839} H30 60 1
1 {} {0.587352134881 0.16619294874 0.383217195659} H31 61 1
1 {} {0.585856028358 0.212106701976 0.152650330004} H32 62 1
1 {} {0.668885573718 0.466877775623 0.540404170986} H33 63 1
1 {} {0.678567603165 0.495234930304 0.383060582118} H34 64 1
1 {} {0.610340103608 0.666302888769 0.603670439561} H35 65 1
1 {} {0.621477546163 0.551360216431 0.658629932168} H36 66 1
1 {} {0.557641380855 0.629590699534 0.415403118114} H37 67 1
1 {} {0.624392657284 0.699162090096 0.425729470861} H38 68 1
1 {} {0.602136024157 0.572683522572 0.268072647195} H39 69 1
1 {} {0.650130568486 0.614615036556 0.273925003574} H40 70 1
1 {} {0.712037542659 0.586907606719 0.651418120126} H41 71 1
1 {} {0.707603772258 0.663255093691 0.606446915824} H42 72 1
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