iterations/neb0_image09_iter59.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_image09
@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 {} {0.225792145321 0.524638904386 0.346868221425} C1 1 1
14 {} {0.278346474262 0.487115405527 0.305389873974} Si1 2 1
14 {} {0.18086270942 0.533489113963 0.26678831112} Si2 3 1
8 {} {0.293912889898 0.516220629994 0.206609483051} O1 4 1
8 {} {0.308716742312 0.517101132157 0.390903741603} O2 5 1
6 {} {0.280893652237 0.393358864836 0.300707769007} C2 6 1
6 {} {0.150849549859 0.453012546476 0.24912981695} C3 7 1
8 {} {0.206448746927 0.561384826009 0.174608892802} O3 8 1
8 {} {0.145586724338 0.59373717279 0.296459720913} O4 9 1
14 {} {0.362931392242 0.527574664119 0.380603268821} Si3 10 1
7 {} {0.391172723683 0.454403878895 0.400212938678} N1 11 1
14 {} {0.436717861444 0.459737946735 0.321532060141} Si4 12 1
14 {} {0.383954548382 0.414788603833 0.501318462445} Si5 13 1
7 {} {0.359278176837 0.454773010967 0.590502277427} N2 14 1
7 {} {0.426788195527 0.541986737892 0.257468756777} N3 15 1
1 {} {0.217091175629 0.495728525419 0.406815497099} H1 16 1
1 {} {0.23755637788 0.573949606206 0.370541014354} H2 17 1
1 {} {0.27010729762 0.540921688459 0.176021317487} H3 18 1
1 {} {0.27566598656 0.370655921658 0.366779534943} H4 19 1
1 {} {0.312937454128 0.375065531455 0.274125460124} H5 20 1
1 {} {0.254353719008 0.376021559556 0.255240558934} H6 21 1
1 {} {0.124395644854 0.459310617437 0.199440817945} H7 22 1
1 {} {0.135421179255 0.43636283525 0.311917683652} H8 23 1
1 {} {0.173005243647 0.412643180115 0.22637451053} H9 24 1
1 {} {0.187724151268 0.582694557884 0.130710512202} H10 25 1
1 {} {0.118106762715 0.579003920301 0.323183208796} H11 26 1
1 {} {0.36981717637 0.552157000496 0.275342589264} H12 27 1
1 {} {0.375644056483 0.588317310659 0.440582273294} H13 28 1
1 {} {0.482033295388 0.467992629842 0.381315345463} H14 29 1
1 {} {0.441631806708 0.391639612884 0.254402661366} H15 30 1
1 {} {0.352534752898 0.357846388925 0.485356356576} H16 31 1
1 {} {0.424669943696 0.387201196449 0.542517295693} H17 32 1
1 {} {0.328303053354 0.474488112436 0.587538268472} H18 33 1
1 {} {0.373672672438 0.485696866567 0.634687407961} H19 34 1
1 {} {0.446619524692 0.582303995963 0.296369652299} H20 35 1
1 {} {0.368604702385 0.619592453574 0.287965739098} H21 36 1
6 {} {0.663870822513 0.644409494082 0.465388688491} C4 37 1
14 {} {0.617763184821 0.578516742365 0.441241016769} Si6 38 1
14 {} {0.641061630432 0.729806645319 0.418341951516} Si7 39 1
8 {} {0.57951697513 0.597840983082 0.359670918287} O5 40 1
8 {} {0.637391270654 0.503477801999 0.442660744465} O6 41 1
6 {} {0.580531074373 0.574648891243 0.551544703825} C5 42 1
6 {} {0.585410673971 0.773663718198 0.462481935404} C6 43 1
8 {} {0.628733187477 0.722137098201 0.308741226817} O7 44 1
8 {} {0.679439410774 0.796536297959 0.422245343422} O8 45 1
14 {} {0.627873518931 0.424586230117 0.413492963296} Si8 46 1
7 {} {0.578850404056 0.377639889645 0.4331334852} N4 47 1
14 {} {0.557765171584 0.32545068252 0.344263359316} Si9 48 1
14 {} {0.55515790144 0.36747403467 0.541163184111} Si10 49 1
7 {} {0.592377232009 0.384242193535 0.625586795169} N5 50 1
7 {} {0.591414269606 0.260922385889 0.303831070572} N6 51 1
1 {} {0.658526724169 0.655327944871 0.536746062174} H22 52 1
1 {} {0.702553169508 0.660267614542 0.475888154427} H23 53 1
1 {} {0.588770214027 0.620523424707 0.308216812876} H24 54 1
1 {} {0.596405733356 0.619856359541 0.600880225978} H25 55 1
1 {} {0.578118630303 0.527925046839 0.596054591408} H26 56 1
1 {} {0.544768707892 0.577852355375 0.521344159178} H27 57 1
1 {} {0.582078115236 0.825197717552 0.433026293947} H28 58 1
1 {} {0.584439662085 0.782791203747 0.535582998747} H29 59 1
1 {} {0.552221105031 0.751206713457 0.446570712292} H30 60 1
1 {} {0.631318506007 0.756166589121 0.262547090766} H31 61 1
1 {} {0.679829385039 0.817367944778 0.482228559885} H32 62 1
1 {} {0.63372170791 0.414582039293 0.315137791497} H33 63 1
1 {} {0.664700367444 0.39367935418 0.466244103244} H34 64 1
1 {} {0.515607078458 0.290496535497 0.375961962742} H35 65 1
1 {} {0.548735027621 0.366701974058 0.264249821788} H36 66 1
1 {} {0.519151671207 0.418597329371 0.5624607935} H37 67 1
1 {} {0.536010211654 0.298452241984 0.549545005542} H38 68 1
1 {} {0.594685028542 0.433900857861 0.643325167886} H39 69 1
1 {} {0.61990242301 0.359309310198 0.642629129378} H40 70 1
1 {} {0.616069226958 0.271635706925 0.258896870531} H41 71 1
1 {} {0.600759961536 0.221194902532 0.342152950952} 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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@end
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Atom1 reference AsymmetricAtom
Atom2 reference AsymmetricAtom
Key int 0
Order 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
IeqJ int 1
IgtJ int 0
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Name string {{}}
Table string {{}}
Type string atom
UseColor int 0
@end
@data
@end