iterations/neb0_image05_iter48.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 {} {0.213875672053 0.527206063275 0.323271222379} C1 1 1
14 {} {0.267683123517 0.489755587468 0.282004235798} Si1 2 1
14 {} {0.167209857562 0.5354465297 0.242619409409} Si2 3 1
8 {} {0.280102477808 0.521304787053 0.182850528314} O1 4 1
8 {} {0.306905839509 0.511155469901 0.353251782876} O2 5 1
6 {} {0.265648638882 0.396504020772 0.275542291446} C2 6 1
6 {} {0.135653202716 0.455675037246 0.225032246285} C3 7 1
8 {} {0.191369802546 0.5618942429 0.148616966352} O3 8 1
8 {} {0.1317949739 0.595802174397 0.271139830553} O4 9 1
14 {} {0.358768590047 0.539656610579 0.358272340022} Si3 10 1
7 {} {0.392514543191 0.475187974567 0.398507472697} N1 11 1
14 {} {0.444991564311 0.473363433325 0.350065843328} Si4 12 1
14 {} {0.373128869235 0.421723354287 0.483129313691} Si5 13 1
7 {} {0.343953621755 0.459653677495 0.56861146895} N2 14 1
7 {} {0.459333388407 0.558656921733 0.343797338863} N3 15 1
1 {} {0.202290899456 0.498752487385 0.38188008331} H1 16 1
1 {} {0.221937780337 0.578020634746 0.347171953193} H2 17 1
1 {} {0.255169671343 0.543120768319 0.15295934021} H3 18 1
1 {} {0.260336024207 0.373208569792 0.341098068676} H4 19 1
1 {} {0.297319372808 0.377362227486 0.248690652698} H5 20 1
1 {} {0.238868493081 0.37999758978 0.230518892817} H6 21 1
1 {} {0.109135689839 0.462335014024 0.175093085807} H7 22 1
1 {} {0.11997568731 0.43838399408 0.287362515577} H8 23 1
1 {} {0.157737019314 0.415385285131 0.201538732916} H9 24 1
1 {} {0.17245815874 0.584981927714 0.105406807045} H10 25 1
1 {} {0.10328355789 0.58303071142 0.296880059372} H11 26 1
1 {} {0.375009699745 0.559338850803 0.268609008737} H12 27 1
1 {} {0.358048277414 0.59822268844 0.419939687458} H13 28 1
1 {} {0.472403690677 0.426830371869 0.407658835863} H14 29 1
1 {} {0.448429681511 0.449490756709 0.256002282416} H15 30 1
1 {} {0.341662861997 0.372021193941 0.442883662031} H16 31 1
1 {} {0.413094722006 0.387845037097 0.521539485992} H17 32 1
1 {} {0.312649355909 0.476472094121 0.556990609437} H18 33 1
1 {} {0.360006317375 0.490930777668 0.612107317409} H19 34 1
1 {} {0.489756713349 0.56502540931 0.313896303861} H20 35 1
1 {} {0.459611544785 0.579937154263 0.406850388929} H21 36 1
6 {} {0.650307191622 0.640299032876 0.488659063269} C4 37 1
14 {} {0.610400976889 0.576812046202 0.44614559674} Si6 38 1
14 {} {0.644804055228 0.726433269879 0.443239523177} Si7 39 1
8 {} {0.601713174784 0.584696782586 0.337296969091} O5 40 1
8 {} {0.628755327564 0.500339964222 0.46540773573} O6 41 1
6 {} {0.556539981176 0.582171333142 0.504976011249} C5 42 1
6 {} {0.596675850599 0.776022508639 0.488524712008} C6 43 1
8 {} {0.639913460202 0.714820092267 0.332989580226} O7 44 1
8 {} {0.692223689787 0.768647585784 0.458521880103} O8 45 1
14 {} {0.637523444913 0.422119147913 0.4377345385} Si8 46 1
7 {} {0.592020929625 0.370392333817 0.455863573537} N4 47 1
14 {} {0.572584205929 0.32046499135 0.366929818446} Si9 48 1
14 {} {0.5663945927 0.366316503107 0.559910247845} Si10 49 1
7 {} {0.604281482234 0.386060487857 0.649700525023} N5 50 1
7 {} {0.606359878928 0.258413100721 0.32814853419} N6 51 1
1 {} {0.643864714428 0.640736323447 0.561162000274} H22 52 1
1 {} {0.684705334071 0.623118900557 0.476891431099} H23 53 1
1 {} {0.615674211345 0.624478227129 0.310416949231} H24 54 1
1 {} {0.556793282353 0.577264091693 0.578074044059} H25 55 1
1 {} {0.540600593975 0.537748271584 0.475225918543} H26 56 1
1 {} {0.538380953199 0.628029202119 0.485971641101} H27 57 1
1 {} {0.595800086134 0.8264805668 0.459034814484} H28 58 1
1 {} {0.59869899116 0.781763551598 0.561485945857} H29 59 1
1 {} {0.564499590617 0.751998271307 0.473502066328} H30 60 1
1 {} {0.647856063736 0.751791220125 0.294443608256} H31 61 1
1 {} {0.692312224804 0.802421519354 0.50387011879} H32 62 1
1 {} {0.648814512249 0.417471060418 0.340546080972} H33 63 1
1 {} {0.676939103981 0.402033407848 0.492633621835} H34 64 1
1 {} {0.530547409557 0.289198809938 0.40035550931} H35 65 1
1 {} {0.564195542908 0.364153394255 0.287367120792} H36 66 1
1 {} {0.529900063027 0.415396513784 0.569937520829} H37 67 1
1 {} {0.550266583235 0.296912117681 0.573606740035} H38 68 1
1 {} {0.608376989852 0.43356575276 0.663629182872} H39 69 1
1 {} {0.628862317372 0.356837835063 0.661844941811} H40 70 1
1 {} {0.631582394519 0.269047955683 0.284487980687} H41 71 1
1 {} {0.61638923211 0.219167344367 0.369482563079} 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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Atom1 reference AsymmetricAtom
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Key int 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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Color string {{#65d9f0}}
Criteria string {{}}
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Table string {{}}
Type string atom
UseColor int 0
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@data
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