iterations/neb0_image03_iter19.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 {} {0.352988110608 0.550233640479 0.422164587542} C1 1 1
14 {} {0.333924018122 0.517224607542 0.53325733833} Si1 2 1
14 {} {0.408159032827 0.592483973521 0.417933594961} Si2 3 1
8 {} {0.337183274674 0.577485653279 0.608506250708} O1 4 1
8 {} {0.281020196725 0.495335999531 0.525230831204} O2 5 1
6 {} {0.365562024476 0.441245891345 0.568664094097} C2 6 1
6 {} {0.457232581773 0.534908386927 0.41167643424} C3 7 1
8 {} {0.409833478075 0.636713050333 0.513155828056} O3 8 1
8 {} {0.408485202053 0.643470302216 0.330221438848} O4 9 1
14 {} {0.228674603894 0.500843296545 0.555879054788} Si3 10 1
7 {} {0.209049067887 0.422144096934 0.58731243994} N1 11 1
14 {} {0.172994084715 0.417855594532 0.679116964372} Si4 12 1
14 {} {0.224605673978 0.352152695828 0.523331882758} Si5 13 1
7 {} {0.225813739307 0.364659155574 0.409768380593} N2 14 1
7 {} {0.125482609575 0.466189265888 0.672013566656} N3 15 1
1 {} {0.352540966314 0.509792212129 0.37214670359} H1 16 1
1 {} {0.328006449454 0.587323929443 0.400179496914} H2 17 1
1 {} {0.360962329974 0.609665147478 0.595410895612} H3 18 1
1 {} {0.362227047579 0.400245985262 0.520158255203} H4 19 1
1 {} {0.352898279413 0.423169281651 0.633172241381} H5 20 1
1 {} {0.401273245875 0.45221877133 0.576909762201} H6 21 1
1 {} {0.489036374484 0.562469777621 0.410989484197} H7 22 1
1 {} {0.455800481333 0.50426017571 0.350763201394} H8 23 1
1 {} {0.458135443872 0.500780748897 0.469118203617} H9 24 1
1 {} {0.435034517009 0.66615152668 0.52337383311} H10 25 1
1 {} {0.436864376348 0.652096420226 0.301389107859} H11 26 1
1 {} {0.222914384809 0.546514831672 0.633891550588} H12 27 1
1 {} {0.203180521671 0.527425284012 0.47816752612} H13 28 1
1 {} {0.160127904224 0.346147383943 0.687331046163} H14 29 1
1 {} {0.196042706132 0.442171578774 0.761007680763} H15 30 1
1 {} {0.270524300316 0.330432414964 0.548214234567} H16 31 1
1 {} {0.19148014226 0.298714807151 0.54366072713} H17 32 1
1 {} {0.252297556389 0.388525471825 0.38177483219} H18 33 1
1 {} {0.197346816911 0.375222705555 0.375733030891} H19 34 1
1 {} {0.125305642151 0.513808501173 0.695747906725} H20 35 1
1 {} {0.102819066351 0.460197822843 0.622272550162} H21 36 1
6 {} {0.589013736431 0.33241962075 0.309714509729} C4 37 1
14 {} {0.584256057989 0.365876993132 0.426743010441} Si6 38 1
14 {} {0.573025734919 0.243334949721 0.291720107537} Si7 39 1
8 {} {0.612950794061 0.316872682642 0.494731837705} O5 40 1
8 {} {0.606852406457 0.441014346575 0.431679709734} O6 41 1
6 {} {0.525022011422 0.374526232568 0.463342040286} C5 42 1
6 {} {0.51215018074 0.232712683952 0.268172126053} C6 43 1
8 {} {0.588182678111 0.204703508997 0.386068868875} O7 44 1
8 {} {0.602709037581 0.206244041355 0.211861711966} O8 45 1
14 {} {0.65061662638 0.485743877715 0.460414462222} Si8 46 1
7 {} {0.635056118191 0.566846167085 0.487305660297} N4 47 1
14 {} {0.641528032991 0.594563261855 0.597814945742} Si9 48 1
14 {} {0.611159192893 0.620524613733 0.408417399597} Si10 49 1
7 {} {0.622264437947 0.601197774621 0.298882015685} N5 50 1
7 {} {0.694416722905 0.614432213891 0.634298707517} N6 51 1
1 {} {0.569597618304 0.364192768521 0.26376929917} H22 52 1
1 {} {0.624334319469 0.337564910518 0.290128430488} H23 53 1
1 {} {0.611321681972 0.26978335883 0.477219351742} H24 54 1
1 {} {0.505970715053 0.407484725272 0.418695930536} H25 55 1
1 {} {0.523747994265 0.396107755262 0.530820097177} H26 56 1
1 {} {0.50819396087 0.325645759252 0.465689955355} H27 57 1
1 {} {0.502869185491 0.179578692984 0.263564839399} H28 58 1
1 {} {0.502870668275 0.256856255639 0.204816455234} H29 59 1
1 {} {0.491749625132 0.255574266697 0.320972815617} H30 60 1
1 {} {0.591072893637 0.156406233863 0.383770962197} H31 61 1
1 {} {0.589563218708 0.202337344281 0.15310432139} H32 62 1
1 {} {0.672635265723 0.457081139868 0.541016542129} H33 63 1
1 {} {0.6823115243 0.485446088609 0.383666455109} H34 64 1
1 {} {0.6140549257 0.6566014872 0.604283061407} H35 65 1
1 {} {0.625202114227 0.541580215989 0.65929612265} H36 66 1
1 {} {0.561380690273 0.619843060816 0.416022982364} H37 67 1
1 {} {0.628170760541 0.689399554128 0.426339671282} H38 68 1
1 {} {0.60585547093 0.562915406298 0.268682027135} H39 69 1
1 {} {0.653886473907 0.604843427559 0.274486099202} H40 70 1
1 {} {0.715721935176 0.577175608495 0.651933901583} H41 71 1
1 {} {0.711290906138 0.653414934642 0.606994866711} H42 72 1
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