iterations/neb0_image09_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_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 {} {0.225994486184 0.524722144813 0.346515405357} C1 1 1
14 {} {0.279150271886 0.487461461212 0.305162176831} Si1 2 1
14 {} {0.180894777913 0.533349020388 0.266345223484} Si2 3 1
8 {} {0.29375003433 0.516915375919 0.206304472477} O1 4 1
8 {} {0.311136677654 0.515440006826 0.387890599428} O2 5 1
6 {} {0.280509015315 0.393655870616 0.299883986553} C2 6 1
6 {} {0.150396337181 0.453076973135 0.248540872721} C3 7 1
8 {} {0.206109496956 0.561136369915 0.173711343614} O3 8 1
8 {} {0.14541150595 0.593760749389 0.295555328627} O4 9 1
14 {} {0.363765203662 0.52969005388 0.378646753558} Si3 10 1
7 {} {0.392268351283 0.457162746659 0.405401853979} N1 11 1
14 {} {0.440093848935 0.46381397022 0.330702717346} Si4 12 1
14 {} {0.383779846517 0.414029109368 0.503853049125} Si5 13 1
7 {} {0.358963757533 0.455312228822 0.590416712679} N2 14 1
7 {} {0.429158331806 0.549008102844 0.26736125719} N3 15 1
1 {} {0.216775319079 0.495799927734 0.406146036092} H1 16 1
1 {} {0.23705745869 0.574258918645 0.370262465542} H2 17 1
1 {} {0.269669618252 0.540921821058 0.175704995442} H3 18 1
1 {} {0.275294069354 0.370754237209 0.365912770922} H4 19 1
1 {} {0.312497793602 0.375063253768 0.273286689993} H5 20 1
1 {} {0.25390580679 0.376312944312 0.2545531377} H6 21 1
1 {} {0.123980147386 0.459421193328 0.198879062406} H7 22 1
1 {} {0.134977706066 0.436272090992 0.311303877392} H8 23 1
1 {} {0.172621794127 0.412816319436 0.225707116223} H9 24 1
1 {} {0.187409593775 0.582608549303 0.129965692225} H10 25 1
1 {} {0.117808405983 0.579492939562 0.322084275921} H11 26 1
1 {} {0.372857687952 0.552100384862 0.278461245452} H12 27 1
1 {} {0.374881103272 0.589971484621 0.441012667048} H13 28 1
1 {} {0.48229684428 0.460389032673 0.389595396421} H14 29 1
1 {} {0.445791327041 0.399782790487 0.253414493184} H15 30 1
1 {} {0.353203562029 0.360502793523 0.481252197485} H16 31 1
1 {} {0.42493414365 0.386942100315 0.542441624083} H17 32 1
1 {} {0.327649813343 0.474414881981 0.585637766969} H18 33 1
1 {} {0.373676431343 0.486342051594 0.634805098035} H19 34 1
1 {} {0.453077145629 0.57619225479 0.302964163096} H20 35 1
1 {} {0.37878662348 0.611025655791 0.303314192835} H21 36 1
6 {} {0.660725312475 0.646164086792 0.46589297494} C4 37 1
14 {} {0.616669761578 0.579499852737 0.440785004845} Si6 38 1
14 {} {0.639272427691 0.730322932181 0.418830458903} Si7 39 1
8 {} {0.580867243125 0.595956287993 0.350162378544} O5 40 1
8 {} {0.632919440255 0.504034602648 0.442693935316} O6 41 1
6 {} {0.57790498312 0.578209365053 0.544904653682} C5 42 1
6 {} {0.58504343007 0.774409528929 0.463327326497} C6 43 1
8 {} {0.62834903203 0.720855587122 0.309171020135} O7 44 1
8 {} {0.679129217678 0.791115369104 0.425636446957} O8 45 1
14 {} {0.627365019004 0.422462413715 0.4130173447} Si8 46 1
7 {} {0.578916715495 0.376920206094 0.433836115653} N4 47 1
14 {} {0.557927752636 0.325062212703 0.344177492508} Si9 48 1
14 {} {0.555220173832 0.367476269585 0.541376549813} Si10 49 1
7 {} {0.591707422352 0.38462246108 0.625228226049} N5 50 1
7 {} {0.591949079514 0.260655416212 0.304475805469} N6 51 1
1 {} {0.65239658417 0.652266457281 0.536472356857} H22 52 1
1 {} {0.697632876923 0.653344854738 0.471782352856} H23 53 1
1 {} {0.591201630899 0.62155521121 0.304969672291} H24 54 1
1 {} {0.588031673692 0.613325767478 0.602983695347} H25 55 1
1 {} {0.580126031535 0.527122467038 0.575536458295} H26 56 1
1 {} {0.542447545507 0.588028258004 0.51104869503} H27 57 1
1 {} {0.58217716837 0.825749379977 0.433990502509} H28 58 1
1 {} {0.584567636184 0.783029388891 0.536447983659} H29 59 1
1 {} {0.551948146378 0.751959620898 0.447756524836} H30 60 1
1 {} {0.6319271312 0.755637434656 0.264987915636} H31 61 1
1 {} {0.679560213329 0.814578718008 0.482069646842} H32 62 1
1 {} {0.634012077653 0.415760164747 0.316354582695} H33 63 1
1 {} {0.66432126841 0.396117418176 0.467147584325} H34 64 1
1 {} {0.516057380046 0.290634110268 0.376377280214} H35 65 1
1 {} {0.549203977464 0.366444121836 0.265004244636} H36 66 1
1 {} {0.51901169775 0.418652641656 0.560920391207} H37 67 1
1 {} {0.536131674606 0.298613784525 0.550167668982} H38 68 1
1 {} {0.594917264893 0.434842196446 0.643400985669} H39 69 1
1 {} {0.619524333833 0.358986767224 0.642637356381} H40 70 1
1 {} {0.616649180384 0.271661217473 0.259688052011} H41 71 1
1 {} {0.601331041416 0.221306802234 0.343551578916} 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
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Name string {{}}
Table string {{}}
Type string atom
UseColor int 0
@end
@data
@end