iterations/neb0_image02_iter62.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_image02
@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 {} {0.205454289307 0.52896184186 0.309398878251} C1 1 1
14 {} {0.259141016538 0.491296437774 0.268052272122} Si1 2 1
14 {} {0.158420476981 0.537103561032 0.229081931396} Si2 3 1
8 {} {0.271637043121 0.522898489729 0.16926166387} O1 4 1
8 {} {0.299448309453 0.512192609295 0.338628597306} O2 5 1
6 {} {0.256946575908 0.398219960119 0.26200714855} C2 6 1
6 {} {0.126710849497 0.457488799802 0.211529548333} C3 7 1
8 {} {0.182415040945 0.562807066686 0.134323845591} O3 8 1
8 {} {0.123260549788 0.598060858168 0.257653542729} O4 9 1
14 {} {0.350708775125 0.54121928654 0.344733778304} Si3 10 1
7 {} {0.385584160709 0.478462489009 0.38636570293} N1 11 1
14 {} {0.439639408854 0.475875790896 0.343983424946} Si4 12 1
14 {} {0.365361619036 0.423925308262 0.468907089105} Si5 13 1
7 {} {0.335690910831 0.461121189163 0.554021968344} N2 14 1
7 {} {0.461810090296 0.555421130275 0.349346991693} N3 15 1
1 {} {0.193770513362 0.500947175547 0.368317125338} H1 16 1
1 {} {0.213257675567 0.579916375246 0.333071677581} H2 17 1
1 {} {0.246510534541 0.544376354975 0.139226844521} H3 18 1
1 {} {0.251508582707 0.374896733494 0.32755183586} H4 19 1
1 {} {0.288603801885 0.378996061331 0.235252704244} H5 20 1
1 {} {0.230200115595 0.381600963301 0.216870092947} H6 21 1
1 {} {0.100404976571 0.464096310928 0.161121923106} H7 22 1
1 {} {0.110864254253 0.439859710057 0.273433838638} H8 23 1
1 {} {0.148972206291 0.417506858705 0.187994920435} H9 24 1
1 {} {0.163693585673 0.586417732998 0.091731491562} H10 25 1
1 {} {0.0947561736286 0.585267913033 0.283028710929} H11 26 1
1 {} {0.367377283129 0.561687111952 0.255290035044} H12 27 1
1 {} {0.349341060265 0.599845245283 0.406048573794} H13 28 1
1 {} {0.463672199116 0.423207504657 0.396196787047} H14 29 1
1 {} {0.441415544955 0.457936060316 0.247435701327} H15 30 1
1 {} {0.334118467387 0.374636018853 0.428022505553} H16 31 1
1 {} {0.404882053888 0.389784693603 0.507981529758} H17 32 1
1 {} {0.304110382179 0.476971659604 0.542048796665} H18 33 1
1 {} {0.351131243311 0.492467502114 0.597885487056} H19 34 1
1 {} {0.485276672341 0.570130435118 0.304246372472} H20 35 1
1 {} {0.466568835412 0.578414841275 0.408818362785} H21 36 1
6 {} {0.6554022562 0.637769479705 0.502575140222} C4 37 1
14 {} {0.615775296134 0.573479100357 0.456334934333} Si6 38 1
14 {} {0.652541438522 0.724413081173 0.457643779393} Si7 39 1
8 {} {0.611781441963 0.582011367272 0.346794347675} O5 40 1
8 {} {0.636004883326 0.498978904531 0.479417723798} O6 41 1
6 {} {0.558881456284 0.579250471165 0.506574505189} C5 42 1
6 {} {0.60491320312 0.774777912233 0.502579897844} C6 43 1
8 {} {0.648100861451 0.713085091321 0.347179547137} O7 44 1
8 {} {0.69994402737 0.766535685468 0.472251861266} O8 45 1
14 {} {0.646247597634 0.420992026366 0.451512616139} Si8 46 1
7 {} {0.600914396861 0.368550340965 0.469290354958} N4 47 1
14 {} {0.580948133782 0.319697944716 0.380157156778} Si9 48 1
14 {} {0.576240430093 0.364435632971 0.575155155803} Si10 49 1
7 {} {0.611474217573 0.384066830945 0.661588270332} N5 50 1
7 {} {0.615235501134 0.256401363833 0.341363160172} N6 51 1
1 {} {0.651597520913 0.639112690658 0.575731905895} H22 52 1
1 {} {0.689580443394 0.619645726252 0.489312397221} H23 53 1
1 {} {0.624910262203 0.62353027033 0.323778149766} H24 54 1
1 {} {0.558804269459 0.570513181356 0.578971800061} H25 55 1
1 {} {0.537438054556 0.541239940444 0.475427849683} H26 56 1
1 {} {0.543987550427 0.628561830857 0.493848476196} H27 57 1
1 {} {0.604211682117 0.825158740169 0.473065660167} H28 58 1
1 {} {0.607140702138 0.780527866648 0.575458741228} H29 59 1
1 {} {0.572747019314 0.750709400823 0.487867347072} H30 60 1
1 {} {0.656591940727 0.750218914757 0.308885981931} H31 61 1
1 {} {0.700455788378 0.800627721632 0.517622442581} H32 62 1
1 {} {0.657648908023 0.41587529967 0.354941506636} H33 63 1
1 {} {0.685436929676 0.40062236509 0.506445849691} H34 64 1
1 {} {0.539157170601 0.28854454696 0.413854524275} H35 65 1
1 {} {0.573091760779 0.363088267433 0.300942828709} H36 66 1
1 {} {0.538411423796 0.412700579647 0.582583462813} H37 67 1
1 {} {0.559592017976 0.294648512403 0.587426309377} H38 68 1
1 {} {0.617174170308 0.43314636167 0.677897613988} H39 69 1
1 {} {0.638408930528 0.355211239351 0.676597187546} H40 70 1
1 {} {0.639778592879 0.267196340387 0.297778625581} H41 71 1
1 {} {0.624442384473 0.217959813364 0.382079542708} 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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@Columns Bond
AsymmetricBond reference AsymmetricBond
Atom1 reference Atom
Atom2 reference Atom
CellOffset2 int {{0 0 0}}
Key int 0
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Table string {{}}
Type string atom
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@data
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