iterations/neb0_image08_iter30.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_image08
@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 {} {0.221519577823 0.525688079251 0.336429549568} C1 1 1
14 {} {0.27532026006 0.488644644897 0.29450240989} Si1 2 1
14 {} {0.174894945041 0.534207345146 0.255512788705} Si2 3 1
8 {} {0.287979841456 0.521452733553 0.196554790217} O1 4 1
8 {} {0.314778078867 0.509618344565 0.365960120512} O2 5 1
6 {} {0.273510084371 0.395446736581 0.287751253499} C2 6 1
6 {} {0.143331849899 0.454509382817 0.237693548312} C3 7 1
8 {} {0.199364867541 0.560371434182 0.161294341263} O3 8 1
8 {} {0.139467985636 0.595161557232 0.282682002973} O4 9 1
14 {} {0.36633198374 0.538039126005 0.370128189059} Si3 10 1
7 {} {0.40020892992 0.473566631893 0.410908916337} N1 11 1
14 {} {0.453279882683 0.472629993907 0.364040618825} Si4 12 1
14 {} {0.380734076083 0.4200014673 0.495862888529} Si5 13 1
7 {} {0.351932751389 0.458417207896 0.581425153436} N2 14 1
7 {} {0.467867818152 0.556317955015 0.360751552113} N3 15 1
1 {} {0.209927511396 0.497109664772 0.39494487124} H1 16 1
1 {} {0.229452094302 0.576512534432 0.360539254954} H2 17 1
1 {} {0.262549422117 0.54190232951 0.165985072812} H3 18 1
1 {} {0.268309685804 0.372403561041 0.353546324885} H4 19 1
1 {} {0.305214253119 0.376391330482 0.260950625037} H5 20 1
1 {} {0.2467287117 0.378468443827 0.242977894653} H6 21 1
1 {} {0.116794728614 0.460741932669 0.18768628089} H7 22 1
1 {} {0.12776114819 0.436845999452 0.299908271521} H8 23 1
1 {} {0.165654121997 0.414569406751 0.214141221512} H9 24 1
1 {} {0.18077591458 0.583156559687 0.118046129709} H10 25 1
1 {} {0.111116458824 0.582688026911 0.308623653691} H11 26 1
1 {} {0.382726655724 0.557663761253 0.280177123191} H12 27 1
1 {} {0.365945933033 0.596847722735 0.432010013563} H13 28 1
1 {} {0.479839480276 0.424980226303 0.420721530182} H14 29 1
1 {} {0.456801274108 0.449499222423 0.268704530139} H15 30 1
1 {} {0.349331970909 0.370573234433 0.455433061413} H16 31 1
1 {} {0.420827073237 0.386510020225 0.534434689804} H17 32 1
1 {} {0.32035629448 0.475256514599 0.56976703139} H18 33 1
1 {} {0.368037054506 0.489242666459 0.624967359558} H19 34 1
1 {} {0.496289543778 0.565812986587 0.325284371928} H20 35 1
1 {} {0.467429916108 0.578458912787 0.422338994824} H21 36 1
6 {} {0.642530587971 0.64175159824 0.476398195399} C4 37 1
14 {} {0.602724440664 0.577942686064 0.432908025031} Si6 38 1
14 {} {0.636959214017 0.727708260149 0.430884645821} Si7 39 1
8 {} {0.595714186487 0.585435658267 0.3235040294} O5 40 1
8 {} {0.620490229881 0.501355636328 0.452297932108} O6 41 1
6 {} {0.547870038811 0.583269567892 0.489676657709} C5 42 1
6 {} {0.588792649437 0.777062252645 0.475961676614} C6 43 1
8 {} {0.632284667818 0.715908055246 0.320737283445} O7 44 1
8 {} {0.68428664743 0.769291818613 0.446423057128} O8 45 1
14 {} {0.629782911861 0.423109143779 0.424715018276} Si8 46 1
7 {} {0.58413653346 0.371425786841 0.443089457055} N4 47 1
14 {} {0.564560228712 0.322124945641 0.354355560997} Si9 48 1
14 {} {0.559517244495 0.367978470802 0.549598372988} Si10 49 1
7 {} {0.595076498009 0.386760661416 0.636053662157} N5 50 1
7 {} {0.59943445687 0.259430209225 0.316683194176} N6 51 1
1 {} {0.635348529249 0.641651569211 0.548575247387} H22 52 1
1 {} {0.676836428806 0.623490528084 0.464724574396} H23 53 1
1 {} {0.608197732471 0.626239570948 0.297422437556} H24 54 1
1 {} {0.548384117771 0.577894340229 0.563350839388} H25 55 1
1 {} {0.531691636698 0.53945502506 0.45825659526} H26 56 1
1 {} {0.530412626756 0.629602857433 0.471448694454} H27 57 1
1 {} {0.588026767881 0.827508190905 0.446567507618} H28 58 1
1 {} {0.590812970836 0.78276698011 0.548860539902} H29 59 1
1 {} {0.556652847579 0.753104240297 0.460800028095} H30 60 1
1 {} {0.639947936578 0.753348841028 0.282541499696} H31 61 1
1 {} {0.684345628256 0.803780203893 0.491817862852} H32 62 1
1 {} {0.641029688618 0.418464842572 0.327700507608} H33 63 1
1 {} {0.668921507623 0.403016901282 0.479727280904} H34 64 1
1 {} {0.522804083863 0.290152602 0.387319687009} H35 65 1
1 {} {0.556392151622 0.36522537307 0.274782384528} H36 66 1
1 {} {0.522655434729 0.417507681581 0.557358783456} H37 67 1
1 {} {0.542252179003 0.298543654025 0.561063365913} H38 68 1
1 {} {0.601160738451 0.435490808763 0.651373089518} H39 69 1
1 {} {0.622008511192 0.35767255801 0.649737034678} H40 70 1
1 {} {0.624147413382 0.27055500956 0.272630400609} H41 71 1
1 {} {0.60909621158 0.221568718155 0.357776568703} 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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@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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Name string {{}}
Table string {{}}
Type string atom
UseColor int 0
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@data
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