iterations/neb0_image05_iter20.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 {} {0.356624437063 0.540530326495 0.422734735521} C1 1 1
14 {} {0.337589668116 0.507439369562 0.533795354816} Si1 2 1
14 {} {0.411577158704 0.583324812756 0.418282144384} Si2 3 1
8 {} {0.340903998563 0.567704413496 0.609008269783} O1 4 1
8 {} {0.284699907005 0.485564785239 0.525787764302} O2 5 1
6 {} {0.369290119409 0.431488727417 0.569168916513} C2 6 1
6 {} {0.460605235535 0.526109848847 0.411975649299} C3 7 1
8 {} {0.413448813554 0.627133591133 0.513868207872} O3 8 1
8 {} {0.411999907628 0.634061117017 0.33028067336} O4 9 1
14 {} {0.232322167031 0.49105969081 0.556414180897} Si3 10 1
7 {} {0.212761286837 0.412349335912 0.587892080672} N1 11 1
14 {} {0.176731069404 0.408066863101 0.679755168846} Si4 12 1
14 {} {0.228358129462 0.342370931885 0.523887099964} Si5 13 1
7 {} {0.229543008572 0.354859745276 0.410309387406} N2 14 1
7 {} {0.129222571407 0.456394056295 0.672592378324} N3 15 1
1 {} {0.356284461274 0.500078915839 0.372706911371} H1 16 1
1 {} {0.33162895139 0.577550356773 0.400704022118} H2 17 1
1 {} {0.364689105786 0.59987786227 0.595942070416} H3 18 1
1 {} {0.365964033273 0.390463387931 0.520702645105} H4 19 1
1 {} {0.356630673037 0.413406299408 0.633682903735} H5 20 1
1 {} {0.405002631646 0.442450917727 0.577430870237} H6 21 1
1 {} {0.492606771749 0.553053075566 0.411586559354} H7 22 1
1 {} {0.459154071068 0.495089992649 0.35140481873} H8 23 1
1 {} {0.461177807922 0.492326472002 0.469603828602} H9 24 1
1 {} {0.438765972636 0.656396965385 0.523876372293} H10 25 1
1 {} {0.440583629356 0.642392665451 0.302055043343} H11 26 1
1 {} {0.226611542515 0.536753324512 0.634417029529} H12 27 1
1 {} {0.206858069738 0.517677522683 0.478624877059} H13 28 1
1 {} {0.163862957734 0.336345383482 0.687930655014} H14 29 1
1 {} {0.199800149832 0.432421155115 0.76164570913} H15 30 1
1 {} {0.274288755429 0.320646160969 0.548762986654} H16 31 1
1 {} {0.19523000735 0.288940284093 0.544209781981} H17 32 1
1 {} {0.256016567798 0.378748179955 0.382323066554} H18 33 1
1 {} {0.201070424734 0.36544955547 0.376286531546} H19 34 1
1 {} {0.129043388009 0.504013828558 0.696284686776} H20 35 1
1 {} {0.106564820198 0.450399604447 0.622832034165} H21 36 1
6 {} {0.58530674295 0.342217277605 0.309153949079} C4 37 1
14 {} {0.580815022309 0.375370169136 0.426293995252} Si6 38 1
14 {} {0.5693345044 0.253136812359 0.291229376415} Si7 39 1
8 {} {0.609516264213 0.326518661476 0.494268171203} O5 40 1
8 {} {0.603093879173 0.450793125523 0.431086735119} O6 41 1
6 {} {0.521711446314 0.383181409017 0.463143506028} C5 42 1
6 {} {0.508441923616 0.242490246378 0.267660708519} C6 43 1
8 {} {0.584630410185 0.214507547081 0.38548258171} O7 44 1
8 {} {0.599048805015 0.216133710093 0.211361371225} O8 45 1
14 {} {0.646862146533 0.495485787183 0.459822043186} Si8 46 1
7 {} {0.631324430234 0.576587875525 0.486763367729} N4 47 1
14 {} {0.637895825965 0.604352322955 0.597329641735} Si9 48 1
14 {} {0.607412952619 0.630248661387 0.407966086827} Si10 49 1
7 {} {0.618573297808 0.610870898012 0.298354057816} N5 50 1
7 {} {0.690709885186 0.624225328399 0.633863010104} N6 51 1
1 {} {0.565863304289 0.373974265148 0.263226133095} H22 52 1
1 {} {0.620607319514 0.347326278205 0.289537284483} H23 53 1
1 {} {0.607627428504 0.279459393124 0.476711622874} H24 54 1
1 {} {0.503000935465 0.415749783833 0.41781013783} H25 55 1
1 {} {0.520142582391 0.405594437443 0.530245865903} H26 56 1
1 {} {0.504637119807 0.334489162491 0.465531401374} H27 57 1
1 {} {0.499149479604 0.189355929543 0.263039995171} H28 58 1
1 {} {0.499143056274 0.266610696786 0.204288743396} H29 59 1
1 {} {0.488011542369 0.26532326691 0.320451053469} H30 60 1
1 {} {0.58735031389 0.166184244941 0.383220824348} H31 61 1
1 {} {0.585858737491 0.212098472156 0.152655555486} H32 62 1
1 {} {0.668887635654 0.466868965849 0.540405370619} H33 63 1
1 {} {0.678572487774 0.495227040394 0.383065372935} H34 64 1
1 {} {0.610343408122 0.666302953114 0.603685955188} H35 65 1
1 {} {0.621481345348 0.551355054399 0.658653529403} H36 66 1
1 {} {0.557649186087 0.629577055103 0.41541019395} H37 67 1
1 {} {0.624397290436 0.69915555675 0.425745967781} H38 68 1
1 {} {0.602142177407 0.572664941347 0.268077888181} H39 69 1
1 {} {0.650147968376 0.614608863948 0.273916607359} H40 70 1
1 {} {0.712031498737 0.58691006742 0.651413152796} H41 71 1
1 {} {0.707597331192 0.663230521255 0.606449630469} H42 72 1
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