iterations/neb0_image03_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_image03
@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 {} {0.352992352535 0.550229464598 0.422166040934} C1 1 1
14 {} {0.333923376904 0.517218528434 0.533258833611} Si1 2 1
14 {} {0.408155803572 0.592491910502 0.417929685558} Si2 3 1
8 {} {0.337190022926 0.577485358056 0.608509818859} O1 4 1
8 {} {0.281031374869 0.495342182264 0.525223706918} O2 5 1
6 {} {0.365563563289 0.441239588053 0.568669290354} C2 6 1
6 {} {0.457230562856 0.534920812288 0.411671973275} C3 7 1
8 {} {0.409838611311 0.63670538513 0.513167818579} O3 8 1
8 {} {0.408485471061 0.643493431111 0.330222964032} O4 9 1
14 {} {0.228671839347 0.500840637419 0.555879125751} Si3 10 1
7 {} {0.209052869791 0.422141787504 0.587311593086} N1 11 1
14 {} {0.172996530029 0.417858555689 0.679114306092} Si4 12 1
14 {} {0.224604790953 0.352152365273 0.52332857354} Si5 13 1
7 {} {0.225814243052 0.364673418438 0.409769057074} N2 14 1
7 {} {0.125486732511 0.466195394567 0.67202109441} N3 15 1
1 {} {0.352546043153 0.509787361301 0.372149552467} H1 16 1
1 {} {0.328004734843 0.587311557201 0.400181570908} H2 17 1
1 {} {0.360962379943 0.609660398614 0.595411067073} H3 18 1
1 {} {0.362227418899 0.400239883337 0.520164011931} H4 19 1
1 {} {0.352901478432 0.423161002897 0.633179449519} H5 20 1
1 {} {0.40127488882 0.452212114611 0.576910891212} H6 21 1
1 {} {0.489035767783 0.562474276186 0.41099645876} H7 22 1
1 {} {0.455796892089 0.504267891407 0.350767041194} H8 23 1
1 {} {0.458125110469 0.500798060075 0.469118563205} H9 24 1
1 {} {0.435032910092 0.666155466474 0.523375779723} H10 25 1
1 {} {0.43686264787 0.652097294613 0.3013889863} H11 26 1
1 {} {0.222919013388 0.546511963391 0.633890426501} H12 27 1
1 {} {0.20318541478 0.527423842908 0.478165911832} H13 28 1
1 {} {0.160132845703 0.346151315748 0.687334481297} H14 29 1
1 {} {0.196046489972 0.442173889278 0.761001013675} H15 30 1
1 {} {0.27052295497 0.330427897361 0.548205135816} H16 31 1
1 {} {0.191479908766 0.298711882123 0.54366027224} H17 32 1
1 {} {0.252299627631 0.388524623631 0.381769361555} H18 33 1
1 {} {0.19734403771 0.375227616688 0.375726890081} H19 34 1
1 {} {0.125309469621 0.513813736037 0.695743768124} H20 35 1
1 {} {0.102820160537 0.460196544315 0.622275702881} H21 36 1
6 {} {0.589013710042 0.332422534849 0.309713474472} C4 37 1
14 {} {0.58425903906 0.365866076459 0.426748955219} Si6 38 1
14 {} {0.573021733535 0.243337005622 0.29171475553} Si7 39 1
8 {} {0.612959824711 0.31687774531 0.494732835162} O5 40 1
8 {} {0.606851354183 0.441018460512 0.431678599013} O6 41 1
6 {} {0.52502622531 0.374512306033 0.463345889166} C5 42 1
6 {} {0.51214814688 0.232714026979 0.268173268722} C6 43 1
8 {} {0.588165366927 0.204709961239 0.386068479447} O7 44 1
8 {} {0.602703006119 0.206237598756 0.211862475705} O8 45 1
14 {} {0.650613937572 0.485732947424 0.460416116402} Si8 46 1
7 {} {0.63505211606 0.566838450943 0.487305629706} N4 47 1
14 {} {0.641545870452 0.594572225958 0.597823877996} Si9 48 1
14 {} {0.611150381545 0.620524074397 0.408454262082} Si10 49 1
7 {} {0.622287212043 0.601146646902 0.298893126785} N5 50 1
7 {} {0.694388502233 0.614437570483 0.634345634125} N6 51 1
1 {} {0.569597769508 0.364196685679 0.263771025204} H22 52 1
1 {} {0.624333566739 0.337568129954 0.290129516838} H23 53 1
1 {} {0.611322854041 0.26978133607 0.477216647623} H24 54 1
1 {} {0.505981435873 0.40746927989 0.418685762396} H25 55 1
1 {} {0.523745918716 0.396103488359 0.530818297601} H26 56 1
1 {} {0.508193832649 0.325632680157 0.46568896255} H27 57 1
1 {} {0.502874301979 0.179576389411 0.263571663826} H28 58 1
1 {} {0.502863336345 0.256853840415 0.20481918215} H29 59 1
1 {} {0.49175062523 0.255568619179 0.320982728388} H30 60 1
1 {} {0.591080893455 0.156412703872 0.383764356003} H31 61 1
1 {} {0.589560794088 0.202341622547 0.153088752452} H32 62 1
1 {} {0.672636877669 0.457086192811 0.541017477598} H33 63 1
1 {} {0.682308052504 0.485448542706 0.383659976476} H34 64 1
1 {} {0.61405123062 0.656588625912 0.604253422867} H35 65 1
1 {} {0.62519817749 0.541580722782 0.65924702309} H36 66 1
1 {} {0.561368144608 0.619862639227 0.416013993892} H37 67 1
1 {} {0.628170818682 0.689401720898 0.42630749956} H38 68 1
1 {} {0.60584661792 0.562943512238 0.268676394865} H39 69 1
1 {} {0.653861169495 0.604842413057 0.274500035334} H40 70 1
1 {} {0.715730832123 0.577162406468 0.651940895855} H41 71 1
1 {} {0.711299952162 0.653439734328 0.606995041042} H42 72 1
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@Columns Bond
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CellOffset2 int {{0 0 0}}
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