iterations/neb0_image05_iter57.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 {} {0.214077516537 0.527103526171 0.323424644767} C1 1 1
14 {} {0.267958803549 0.489715715852 0.282482831426} Si1 2 1
14 {} {0.167411991061 0.535237453318 0.243111841724} Si2 3 1
8 {} {0.280399360254 0.520590730205 0.183262186511} O1 4 1
8 {} {0.30674720827 0.51151785539 0.35379409434} O2 5 1
6 {} {0.265895819759 0.396391158786 0.27607948381} C2 6 1
6 {} {0.135904926378 0.45557976831 0.225364331835} C3 7 1
8 {} {0.191470009629 0.562144951774 0.148748297204} O3 8 1
8 {} {0.131855033267 0.595713019112 0.272012348178} O4 9 1
14 {} {0.358542466536 0.539583815695 0.358020984606} Si3 10 1
7 {} {0.392025132599 0.474657666965 0.398200369561} N1 11 1
14 {} {0.444777219438 0.472917630201 0.349537022125} Si4 12 1
14 {} {0.373293549518 0.421447486646 0.482402945408} Si5 13 1
7 {} {0.344487512124 0.459614087085 0.568676526677} N2 14 1
7 {} {0.458267502039 0.55684247142 0.341595163204} N3 15 1
1 {} {0.202619340702 0.498833917527 0.382204433533} H1 16 1
1 {} {0.22228316468 0.57789294483 0.347270566831} H2 17 1
1 {} {0.255450952675 0.542951357876 0.153170756195} H3 18 1
1 {} {0.260504679035 0.373021962636 0.341632307078} H4 19 1
1 {} {0.29755196233 0.377079439627 0.249197053999} H5 20 1
1 {} {0.239134619266 0.379827058933 0.231037999122} H6 21 1
1 {} {0.109440278295 0.462214695707 0.175482276473} H7 22 1
1 {} {0.120274242238 0.438422196904 0.287646258243} H8 23 1
1 {} {0.157891984396 0.415249135869 0.201969453886} H9 24 1
1 {} {0.17267726739 0.584926080628 0.10609056912} H10 25 1
1 {} {0.103598473711 0.582524883827 0.297525894272} H11 26 1
1 {} {0.374657227985 0.559297157987 0.268855445015} H12 27 1
1 {} {0.35837747382 0.597842546491 0.420503293331} H13 28 1
1 {} {0.472730731498 0.429152836301 0.40568125915} H14 29 1
1 {} {0.447401681443 0.446559540057 0.255388356563} H15 30 1
1 {} {0.341840538335 0.3716577775 0.444277177844} H16 31 1
1 {} {0.413171525922 0.387922750703 0.521961082998} H17 32 1
1 {} {0.312775386119 0.476367600052 0.557424609941} H18 33 1
1 {} {0.360131544899 0.490740426208 0.61229071439} H19 34 1
1 {} {0.488795816186 0.565594366809 0.313692178186} H20 35 1
1 {} {0.456459203028 0.581630523875 0.400089623495} H21 36 1
6 {} {0.651161449041 0.640310876976 0.488350090178} C4 37 1
14 {} {0.610952759141 0.576894297385 0.446004536808} Si6 38 1
14 {} {0.645050424851 0.726557697955 0.442845073003} Si7 39 1
8 {} {0.600874214581 0.585371491761 0.338952583261} O5 40 1
8 {} {0.629630484595 0.500602843489 0.465542461813} O6 41 1
6 {} {0.557475809841 0.581429069626 0.506992456724} C5 42 1
6 {} {0.596663208396 0.775920213455 0.487884726498} C6 43 1
8 {} {0.639898029434 0.715091859243 0.332661874743} O7 44 1
8 {} {0.692096230162 0.769758906061 0.45693756456} O8 45 1
14 {} {0.637766010065 0.422202175471 0.43704381282} Si8 46 1
7 {} {0.591921863371 0.370993550131 0.455222488091} N4 47 1
14 {} {0.571764612325 0.321259091052 0.36543702431} Si9 48 1
14 {} {0.567180302637 0.366045502551 0.56164318979} Si10 49 1
7 {} {0.6026994331 0.385930088475 0.647919630926} N5 50 1
7 {} {0.606172673422 0.25797515581 0.328204019429} N6 51 1
1 {} {0.645268337229 0.641622560221 0.561071414371} H22 52 1
1 {} {0.686018349647 0.624841671667 0.477463671634} H23 53 1
1 {} {0.614645338779 0.624085067075 0.311100125692} H24 54 1
1 {} {0.558958002164 0.578916183704 0.580131817795} H25 55 1
1 {} {0.540426588524 0.536903384771 0.481519731159} H26 56 1
1 {} {0.538189271836 0.626548164975 0.487561088272} H27 57 1
1 {} {0.595598914205 0.826500716316 0.458545538697} H28 58 1
1 {} {0.598567423126 0.781888630017 0.560872995079} H29 59 1
1 {} {0.564427549029 0.751992182519 0.472961597131} H30 60 1
1 {} {0.647599632459 0.751956357271 0.293464786064} H31 61 1
1 {} {0.69228186536 0.803449033672 0.503939103783} H32 62 1
1 {} {0.648542542909 0.417314968678 0.340672548773} H33 63 1
1 {} {0.67678745683 0.401444702176 0.492120313582} H34 64 1
1 {} {0.530298795285 0.28927144344 0.399997107055} H35 65 1
1 {} {0.563942959851 0.364043840794 0.287306429401} H36 66 1
1 {} {0.529416915641 0.415429406129 0.569380385857} H37 67 1
1 {} {0.550069605134 0.297009084766 0.572853572345} H38 68 1
1 {} {0.608253894885 0.433971030806 0.663557735687} H39 69 1
1 {} {0.629211788332 0.356616729479 0.661695122032} H40 70 1
1 {} {0.63121201596 0.26908545538 0.283618941496} H41 71 1
1 {} {0.615770894113 0.219302932066 0.368228233809} 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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Table string {{}}
Type string atom
UseColor int 0
@end
@data
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