iterations/neb0_image01_iter15.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_image01
@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 {} {0.20249318631 0.529203902884 0.305654584316} C1 1 1
14 {} {0.256421051743 0.49220361746 0.263846734009} Si1 2 1
14 {} {0.155810684473 0.537669847331 0.224646509837} Si2 3 1
8 {} {0.269038528609 0.525343521812 0.166059142584} O1 4 1
8 {} {0.296442499736 0.512409842964 0.3347592386} O2 5 1
6 {} {0.254479802857 0.399029859703 0.256819478669} C2 6 1
6 {} {0.124270662553 0.457971461246 0.206922055042} C3 7 1
8 {} {0.180321596411 0.563450007879 0.13035947676} O3 8 1
8 {} {0.120482815421 0.598813335216 0.251624571628} O4 9 1
14 {} {0.347910096629 0.541413518157 0.339868529338} Si3 10 1
7 {} {0.382669296245 0.47851560653 0.381532824841} N1 11 1
14 {} {0.437100511043 0.476921518448 0.340705563437} Si4 12 1
14 {} {0.362282868313 0.424285539492 0.464294285638} Si5 13 1
7 {} {0.333136123339 0.462080598456 0.549713858592} N2 14 1
7 {} {0.459073077788 0.55663364846 0.34689722962} N3 15 1
1 {} {0.190896681643 0.500571553445 0.36412049386} H1 16 1
1 {} {0.210355704443 0.580027153873 0.329819316369} H2 17 1
1 {} {0.243507951702 0.545425844794 0.135282292051} H3 18 1
1 {} {0.249324011055 0.37602967218 0.322646350676} H4 19 1
1 {} {0.286195216321 0.379980667184 0.230063095226} H5 20 1
1 {} {0.227704448146 0.381919885346 0.212144914482} H6 21 1
1 {} {0.0977534082996 0.464162512079 0.156865936933} H7 22 1
1 {} {0.108737147169 0.4402245805 0.269110939465} H8 23 1
1 {} {0.146679035586 0.418163491896 0.183306614143} H9 24 1
1 {} {0.16182686128 0.58659914121 0.0871975136504} H10 25 1
1 {} {0.0920913148598 0.586457497019 0.277666416279} H11 26 1
1 {} {0.364291362063 0.561376033031 0.250040963665} H12 27 1
1 {} {0.346769833438 0.600223424386 0.400930662953} H13 28 1
1 {} {0.461083284528 0.424512077477 0.393252815232} H14 29 1
1 {} {0.439190141749 0.459615680937 0.243928874753} H15 30 1
1 {} {0.330790103233 0.375136011113 0.424058868814} H16 31 1
1 {} {0.401736864004 0.390034824858 0.503616994315} H17 32 1
1 {} {0.301517606964 0.478576143971 0.538799111677} H18 33 1
1 {} {0.349126517157 0.492490407921 0.593721157826} H19 34 1
1 {} {0.481922248501 0.571597490834 0.300900405667} H20 35 1
1 {} {0.464925981023 0.578829186989 0.406795721768} H21 36 1
6 {} {0.657677654023 0.63664588756 0.50701338991} C4 37 1
14 {} {0.618185590647 0.57281745646 0.459118451696} Si6 38 1
14 {} {0.655321215782 0.723281007959 0.462137801874} Si7 39 1
8 {} {0.615950784045 0.58106278896 0.349456683943} O5 40 1
8 {} {0.637927776328 0.49806593849 0.483433623227} O6 41 1
6 {} {0.561076930385 0.57892797321 0.508191102814} C5 42 1
6 {} {0.607744982103 0.773752433401 0.506892473013} C6 43 1
8 {} {0.651100509268 0.712508124293 0.351666499632} O7 44 1
8 {} {0.702900503095 0.764688858687 0.47781307025} O8 45 1
14 {} {0.648519638406 0.420198614993 0.45551743968} Si8 46 1
7 {} {0.603164961217 0.368000680179 0.473618576181} N4 47 1
14 {} {0.583598756722 0.318791364785 0.385112158293} Si9 48 1
14 {} {0.578507122327 0.364670381668 0.580067413812} Si10 49 1
7 {} {0.6136914262 0.383429901283 0.667076935178} N5 50 1
7 {} {0.618644768838 0.256100864196 0.347816822663} N6 51 1
1 {} {0.653564213583 0.638183394528 0.580099556224} H22 52 1
1 {} {0.691748340128 0.617884003186 0.49456889299} H23 53 1
1 {} {0.6282218797 0.623444190694 0.327617840336} H24 54 1
1 {} {0.561222928944 0.568988167586 0.5803318755} H25 55 1
1 {} {0.53900077897 0.541994350785 0.476396703442} H26 56 1
1 {} {0.546644495359 0.628881070606 0.497327295587} H27 57 1
1 {} {0.606986047226 0.824177707639 0.477490430009} H28 58 1
1 {} {0.609799439031 0.77926372445 0.579841966962} H29 59 1
1 {} {0.575677943536 0.749584231616 0.49170007177} H30 60 1
1 {} {0.659069584628 0.749933318794 0.313720815278} H31 61 1
1 {} {0.703288889405 0.799699017881 0.522459052651} H32 62 1
1 {} {0.660047175887 0.415114893108 0.358753723105} H33 63 1
1 {} {0.687702617315 0.399779533172 0.510319743209} H34 64 1
1 {} {0.541838063621 0.286791433761 0.417957472228} H35 65 1
1 {} {0.575449260334 0.361635240654 0.305510276255} H36 66 1
1 {} {0.541290728598 0.414049292002 0.586303120152} H37 67 1
1 {} {0.56130579187 0.295224219795 0.591797200202} H38 68 1
1 {} {0.62028384715 0.432035619498 0.681977823449} H39 69 1
1 {} {0.640728826941 0.354347121676 0.680171376659} H40 70 1
1 {} {0.643252408968 0.267152345547 0.303528892474} H41 71 1
1 {} {0.628183452727 0.218298698528 0.389028011608} 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}}}
ToFractionals double {{{0.10000000000000001 0.0 0.0} {0.0 0.10000000000000001 0.0} {0.0 0.0 0.10000000000000001}}}
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@data
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Atom1 reference AsymmetricAtom
Atom2 reference AsymmetricAtom
Key int 0
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@end
@Columns Bond
AsymmetricBond reference AsymmetricBond
Atom1 reference Atom
Atom2 reference Atom
CellOffset2 int {{0 0 0}}
Key int 0
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@data
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Color string {{#65d9f0}}
Criteria string {{}}
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Name string {{}}
Table string {{}}
Type string atom
UseColor int 0
@end
@data
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