iterations/neb0_image09_iter69.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 {} {0.223907378513 0.524420298891 0.34159609461} C1 1 1
14 {} {0.277277790422 0.486432890047 0.301113522084} Si1 2 1
14 {} {0.177037045587 0.534019600243 0.260221784656} Si2 3 1
8 {} {0.289847197456 0.52003113887 0.2045470112} O1 4 1
8 {} {0.322748737137 0.508430824491 0.363002524304} O2 5 1
6 {} {0.275985579699 0.395420207999 0.292977047311} C2 6 1
6 {} {0.145458608024 0.454114448504 0.241660689228} C3 7 1
8 {} {0.201406167958 0.560101314615 0.165349302673} O3 8 1
8 {} {0.140506749005 0.594991964608 0.286086200472} O4 9 1
14 {} {0.373046032557 0.543344467493 0.37775754456} Si3 10 1
7 {} {0.404199939989 0.477483461801 0.409630026841} N1 11 1
14 {} {0.459224506831 0.477589346372 0.357658214554} Si4 12 1
14 {} {0.381569607081 0.416844282206 0.50190980315} Si5 13 1
7 {} {0.353913460175 0.463397107355 0.585876991125} N2 14 1
7 {} {0.466349512147 0.542455068172 0.386767310001} N3 15 1
1 {} {0.211337838014 0.496605105014 0.400076879787} H1 16 1
1 {} {0.231238399935 0.576100117454 0.364594152152} H2 17 1
1 {} {0.266224905399 0.541412821502 0.171940533515} H3 18 1
1 {} {0.271206121411 0.371869037803 0.357646586992} H4 19 1
1 {} {0.307742914503 0.377133017035 0.266403897284} H5 20 1
1 {} {0.250190391939 0.377355705917 0.248713915723} H6 21 1
1 {} {0.1188487331 0.459094236311 0.191299320048} H7 22 1
1 {} {0.130430383044 0.43614562908 0.30451805227} H8 23 1
1 {} {0.16869697459 0.414730373349 0.218708671714} H9 24 1
1 {} {0.18385471406 0.583095133156 0.121984088779} H10 25 1
1 {} {0.113283550636 0.582827954657 0.313959235575} H11 26 1
1 {} {0.389599969529 0.580152211253 0.276982057213} H12 27 1
1 {} {0.36919799947 0.593545202298 0.435618899653} H13 28 1
1 {} {0.477177378861 0.425037591441 0.412121330785} H14 29 1
1 {} {0.456329627603 0.461182525882 0.283982865917} H15 30 1
1 {} {0.350277877294 0.365804565989 0.459614481418} H16 31 1
1 {} {0.42658803376 0.386339472946 0.535848972724} H17 32 1
1 {} {0.319123352123 0.472513441622 0.569932900465} H18 33 1
1 {} {0.375922580337 0.487696786551 0.629476633097} H19 34 1
1 {} {0.485308310252 0.551977589539 0.318143835041} H20 35 1
1 {} {0.453831387312 0.557914201939 0.407103411674} H21 36 1
6 {} {0.637086152264 0.663053280452 0.474764511046} C4 37 1
14 {} {0.603644457567 0.577949983939 0.444556680054} Si6 38 1
14 {} {0.629662486698 0.739905273375 0.423267874589} Si7 39 1
8 {} {0.598858618009 0.586079011604 0.327121033901} O5 40 1
8 {} {0.616957069411 0.499758659643 0.436971723875} O6 41 1
6 {} {0.547322474586 0.584812524084 0.497820300425} C5 42 1
6 {} {0.587180633522 0.776545239074 0.47222927099} C6 43 1
8 {} {0.632519900017 0.712278037846 0.315804843475} O7 44 1
8 {} {0.678931454271 0.763138474385 0.443044252043} O8 45 1
14 {} {0.627830933235 0.416762770284 0.420146685382} Si8 46 1
7 {} {0.579328339951 0.37116464702 0.436890499156} N4 47 1
14 {} {0.562915562735 0.323503871786 0.351420998309} Si9 48 1
14 {} {0.557669761054 0.370691938097 0.545538196114} Si10 49 1
7 {} {0.592929740912 0.386141036488 0.632562180063} N5 50 1
7 {} {0.596821303838 0.261786393499 0.314200132901} N6 51 1
1 {} {0.630624474499 0.642491186863 0.548364019942} H22 52 1
1 {} {0.670481117017 0.613659309778 0.442868453006} H23 53 1
1 {} {0.605523210787 0.625494486707 0.302583726167} H24 54 1
1 {} {0.540495118187 0.572337467372 0.554246248749} H25 55 1
1 {} {0.542882480458 0.54953647651 0.452945545433} H26 56 1
1 {} {0.537243678738 0.633043917717 0.486400458741} H27 57 1
1 {} {0.588187750162 0.824354780839 0.441126961433} H28 58 1
1 {} {0.589220283784 0.781667074299 0.54445650379} H29 59 1
1 {} {0.557787200527 0.749386930114 0.455289693448} H30 60 1
1 {} {0.637404588953 0.753423474981 0.284204911438} H31 61 1
1 {} {0.681962974295 0.805566330285 0.485094718624} H32 62 1
1 {} {0.638837856971 0.419620837691 0.322495989751} H33 63 1
1 {} {0.667431541981 0.399179711658 0.474493821624} H34 64 1
1 {} {0.522059346307 0.293782830341 0.384151460588} H35 65 1
1 {} {0.553614022358 0.366656221866 0.271086371639} H36 66 1
1 {} {0.520677600436 0.416529110336 0.55011948142} H37 67 1
1 {} {0.54061783613 0.3006250092 0.554914630099} H38 68 1
1 {} {0.598953105452 0.436091979801 0.649282190576} H39 69 1
1 {} {0.619020502626 0.358016405586 0.643178356055} H40 70 1
1 {} {0.62076151581 0.271753683249 0.268241256632} H41 71 1
1 {} {0.605343006086 0.222905489698 0.353099329648} 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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Atom2 reference AsymmetricAtom
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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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Criteria string {{}}
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Table string {{}}
Type string atom
UseColor int 0
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@data
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