iterations/neb0_image05_iter5.sci output for 3: !!! 3.3A-->1.3A 709 (amd-9) Si-H2N...HCH2-Si two dimer (TSS)
Status:
terminated
#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 {} {0.212845485336 0.527283663142 0.322420261813} C1 1 1
14 {} {0.266774759194 0.490305852652 0.28057819324} Si1 2 1
14 {} {0.166153303448 0.535787239784 0.241415534844} Si2 3 1
8 {} {0.279400199317 0.523466345304 0.18282349534} O1 4 1
8 {} {0.306759980819 0.510588527281 0.351574986191} O2 5 1
6 {} {0.264808891317 0.397123453115 0.273545111806} C2 6 1
6 {} {0.1346163422 0.456063984891 0.223669937006} C3 7 1
8 {} {0.190634412948 0.561608587974 0.147136332023} O3 8 1
8 {} {0.130801923117 0.596911799031 0.268302881601} O4 9 1
14 {} {0.358230710013 0.5394948029 0.356650961666} Si3 10 1
7 {} {0.393011573772 0.476588834876 0.398253327767} N1 11 1
14 {} {0.44725970279 0.475040868976 0.357194576429} Si4 12 1
14 {} {0.372573994005 0.422413439245 0.481142323829} Si5 13 1
7 {} {0.343489429072 0.460210895774 0.566471537317} N2 14 1
7 {} {0.468967504731 0.554629137842 0.363077266133} N3 15 1
1 {} {0.201239970717 0.498676896974 0.3808895493} H1 16 1
1 {} {0.220678732041 0.578107894513 0.346594241048} H2 17 1
1 {} {0.253846940947 0.543504910367 0.152065394749} H3 18 1
1 {} {0.259663847905 0.374157329073 0.339414849092} H4 19 1
1 {} {0.296542481745 0.378109182924 0.246777579608} H5 20 1
1 {} {0.238044921276 0.380013835583 0.228861813602} H6 21 1
1 {} {0.108098592933 0.46224063438 0.173612828059} H7 22 1
1 {} {0.119083285604 0.438304935763 0.285846540606} H8 23 1
1 {} {0.157027899324 0.416262249543 0.200038779999} H9 24 1
1 {} {0.17216926725 0.584696834369 0.103917815069} H10 25 1
1 {} {0.102432202454 0.584573813533 0.294389466207} H11 26 1
1 {} {0.374628553237 0.559469702926 0.26675304124} H12 27 1
1 {} {0.357107497131 0.598339634757 0.417690282723} H13 28 1
1 {} {0.471454824318 0.422674592687 0.410030308287} H14 29 1
1 {} {0.449542986059 0.457697384859 0.260650619919} H15 30 1
1 {} {0.341119985343 0.37322516752 0.440798740989} H16 31 1
1 {} {0.412072212994 0.388145709009 0.520361726191} H17 32 1
1 {} {0.311865169159 0.476683129927 0.555538734504} H18 33 1
1 {} {0.359488970573 0.490578394526 0.610472028138} H19 34 1
1 {} {0.492255605341 0.569712983764 0.317614318529} H20 35 1
1 {} {0.47492882896 0.576957222451 0.423020297186} H21 36 1
6 {} {0.647354684823 0.638516571006 0.490228157274} C4 37 1
14 {} {0.607916827038 0.574702115969 0.442561191597} Si6 38 1
14 {} {0.645003104531 0.725202810343 0.445460317879} Si7 39 1
8 {} {0.605516007084 0.58296106166 0.332692522879} O5 40 1
8 {} {0.627528929933 0.500012656562 0.466625236454} O6 41 1
6 {} {0.551018162342 0.580800141634 0.491957138326} C5 42 1
6 {} {0.59741414207 0.775641606537 0.490135918321} C6 43 1
8 {} {0.640650831722 0.714416023577 0.334939078643} O7 44 1
8 {} {0.692607624102 0.766524282096 0.461083566256} O8 45 1
14 {} {0.638136288899 0.42203320245 0.438723584653} Si8 46 1
7 {} {0.592854346119 0.369924988109 0.456947312813} N4 47 1
14 {} {0.573295141129 0.320610848961 0.368375937145} Si9 48 1
14 {} {0.568118498152 0.366587675711 0.563187158315} Si10 49 1
7 {} {0.603397597201 0.385353269975 0.650333528654} N5 50 1
7 {} {0.608293597994 0.257984779586 0.331069855258} N6 51 1
1 {} {0.64321032953 0.640070777751 0.563356158896} H22 52 1
1 {} {0.681407658734 0.61974320717 0.47782667033} H23 53 1
1 {} {0.617893807756 0.625363141868 0.310885009423} H24 54 1
1 {} {0.550989486616 0.57093296577 0.563677940947} H25 55 1
1 {} {0.529170081244 0.543857978219 0.460043891577} H26 56 1
1 {} {0.53637599574 0.630842339174 0.480619412981} H27 57 1
1 {} {0.596652800903 0.826057987186 0.460755012348} H28 58 1
1 {} {0.599465197875 0.781150362565 0.563083145342} H29 59 1
1 {} {0.565335746324 0.751467509576 0.474939955881} H30 60 1
1 {} {0.648713271966 0.751820403036 0.296996714535} H31 61 1
1 {} {0.692954094302 0.801577146788 0.505705392658} H32 62 1
1 {} {0.649713768483 0.417024658965 0.341996672883} H33 63 1
1 {} {0.677353808713 0.401704442415 0.493544407221} H34 64 1
1 {} {0.531511890489 0.288669962285 0.401217578371} H35 65 1
1 {} {0.565111620125 0.363543246619 0.288757522489} H36 66 1
1 {} {0.530988045947 0.415970133043 0.569594421537} H37 67 1
1 {} {0.550961206186 0.29716004863 0.575079918883} H38 68 1
1 {} {0.609951867466 0.433932382962 0.665268118717} H39 69 1
1 {} {0.630396958447 0.356227242321 0.663426539877} H40 70 1
1 {} {0.632933951001 0.269043873231 0.286817950211} H41 71 1
1 {} {0.617859497529 0.220221235218 0.372299511879} H42 72 1
@end
@Columns Cell
Constraints string {a b c A B G}
Origin int {{0 0 0}}
Parameters double {{10.0 10.0 10.0 90.0 90.0 90.0}}
PrimitiveData double {{{1.0 0.0 0.0} {0.0 1.0 0.0} {0.0 0.0 1.0}}}
RotationMatrix double {{{1.0 0.0 0.0} {0.0 1.0 0.0} {0.0 0.0 1.0}}}
SpaceGroup string P1
SpaceGroupNumber int 1
ToCartesians double {{{10.0 0.0 0.0} {0.0 10.0 0.0} {0.0 0.0 10.0}}}
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@data
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@Columns Bond
AsymmetricBond reference AsymmetricBond
Atom1 reference Atom
Atom2 reference Atom
CellOffset2 int {{0 0 0}}
Key int 0
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Type string atom
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@data
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