iterations/neb0_image07_iter58.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_image07
@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 {} {0.22111679437 0.525943742623 0.335851765755} C1 1 1
14 {} {0.274505586646 0.488519612395 0.294309747329} Si1 2 1
14 {} {0.174760548927 0.534430857026 0.25580191453} Si2 3 1
8 {} {0.28754670526 0.518629953204 0.194841033611} O1 4 1
8 {} {0.311334953849 0.513298108906 0.368396518984} O2 5 1
6 {} {0.27375361397 0.395117195343 0.288921048768} C2 6 1
6 {} {0.143662218983 0.454592409185 0.237955167695} C3 7 1
8 {} {0.199228383423 0.562028654426 0.162190378745} O3 8 1
8 {} {0.139127686251 0.594673253782 0.285029597589} O4 9 1
14 {} {0.362987547008 0.536250145817 0.368867930951} Si3 10 1
7 {} {0.394885988183 0.468530863069 0.403694214521} N1 11 1
14 {} {0.444436852783 0.469226630606 0.344405945848} Si4 12 1
14 {} {0.379708680367 0.418463839418 0.493779872527} Si5 13 1
7 {} {0.352081857187 0.457504437642 0.581077176357} N2 14 1
7 {} {0.447716839771 0.55452146704 0.318987819435} N3 15 1
1 {} {0.210251278865 0.497394176442 0.394901590728} H1 16 1
1 {} {0.230217782286 0.576350511785 0.360024950752} H2 17 1
1 {} {0.262906261574 0.541801831926 0.165009746656} H3 18 1
1 {} {0.268454539442 0.371852973387 0.354579922693} H4 19 1
1 {} {0.305506280146 0.376053703209 0.262214615783} H5 20 1
1 {} {0.24708255475 0.378057981905 0.243818110991} H6 21 1
1 {} {0.117216276549 0.460902146866 0.188086243075} H7 22 1
1 {} {0.128128524382 0.437550055307 0.300367007291} H8 23 1
1 {} {0.165826485951 0.414425960653 0.214883245417} H9 24 1
1 {} {0.180468956174 0.583743238747 0.11871376507} H10 25 1
1 {} {0.111037803006 0.580973666928 0.310604041634} H11 26 1
1 {} {0.378281466078 0.556732896427 0.278999466205} H12 27 1
1 {} {0.367191052907 0.594812765677 0.431626280326} H13 28 1
1 {} {0.479618433314 0.443512436834 0.403757266262} H14 29 1
1 {} {0.448986897916 0.427082425655 0.258225491815} H15 30 1
1 {} {0.348210579216 0.366644567875 0.461701721342} H16 31 1
1 {} {0.420172778822 0.3868910342 0.53415923062} H17 32 1
1 {} {0.320591318299 0.47519738406 0.57128918132} H18 33 1
1 {} {0.367511373381 0.488712460876 0.624859013952} H19 34 1
1 {} {0.479130303441 0.567559572297 0.317550163804} H20 35 1
1 {} {0.429555585986 0.588334051573 0.359819391329} H21 36 1
6 {} {0.65242473652 0.64251856826 0.476492935272} C4 37 1
14 {} {0.610738627784 0.578988837791 0.440763362681} Si6 38 1
14 {} {0.640077628841 0.728391025116 0.430176646753} Si7 39 1
8 {} {0.590717160107 0.589087489509 0.340048884206} O5 40 1
8 {} {0.628763220635 0.502312422439 0.453424398894} O6 41 1
6 {} {0.562968202948 0.58089622646 0.519267102917} C5 42 1
6 {} {0.58962483477 0.775889241133 0.475116386347} C6 43 1
8 {} {0.632823410321 0.717281694815 0.320215639131} O7 44 1
8 {} {0.685203846101 0.777706588959 0.441172842358} O8 45 1
14 {} {0.631553231336 0.422917749102 0.424431164268} Si8 46 1
7 {} {0.584505881372 0.373011434253 0.443030589003} N4 47 1
14 {} {0.56395542208 0.3228468733 0.3531867324} Si9 48 1
14 {} {0.560481690829 0.366958948944 0.550076313801} Si10 49 1
7 {} {0.595615080172 0.385901956797 0.634910789718} N5 50 1
7 {} {0.598734836885 0.259107567412 0.315086570843} N6 51 1
1 {} {0.644486647801 0.64533028377 0.548097611971} H22 52 1
1 {} {0.689253617446 0.635536434037 0.471564824926} H23 53 1
1 {} {0.603405847766 0.623485836475 0.302974746591} H24 54 1
1 {} {0.569495540162 0.594343766581 0.58993340508} H25 55 1
1 {} {0.551881341798 0.529909553378 0.513659632296} H26 56 1
1 {} {0.536928942281 0.614141138568 0.491453153186} H27 57 1
1 {} {0.588139694114 0.82667596307 0.445794217271} H28 58 1
1 {} {0.590896694688 0.782791966949 0.548069777972} H29 59 1
1 {} {0.557062330317 0.752678062271 0.460025113671} H30 60 1
1 {} {0.639262582463 0.753658883173 0.279024932542} H31 61 1
1 {} {0.684836433476 0.807978222274 0.492466140381} H32 62 1
1 {} {0.640807786591 0.416994135956 0.327647183147} H33 63 1
1 {} {0.669997486725 0.399472383061 0.479574080793} H34 64 1
1 {} {0.522685939312 0.28994939122 0.387053028874} H35 65 1
1 {} {0.556183981406 0.36521506832 0.274789534207} H36 66 1
1 {} {0.523025772907 0.417066883978 0.561047553708} H37 67 1
1 {} {0.542432358117 0.298032047143 0.560758586627} H38 68 1
1 {} {0.601046036808 0.435059162729 0.652516924619} H39 69 1
1 {} {0.623266805196 0.357944416963 0.650602183809} H40 70 1
1 {} {0.623277322078 0.270388302569 0.270924719146} H41 71 1
1 {} {0.607916075568 0.220517320191 0.355129671443} 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 {{}}
DisplayLine int 0
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Name string {{}}
Table string {{}}
Type string atom
UseColor int 0
@end
@data
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