iterations/neb0_image07_iter48.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_image07
@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 {} {0.22050953299 0.526121712105 0.334603969675} C1 1 1
14 {} {0.273967218012 0.48865372264 0.292557628312} Si1 2 1
14 {} {0.174004841578 0.534694157232 0.254176992804} Si2 3 1
8 {} {0.286901172425 0.51961874254 0.193623858166} O1 4 1
8 {} {0.312155391908 0.5120311076 0.365200107322} O2 5 1
6 {} {0.272757589218 0.395290619652 0.287085580811} C2 6 1
6 {} {0.142682131299 0.454813457351 0.236389666546} C3 7 1
8 {} {0.198406070666 0.561541034041 0.160886610641} O3 8 1
8 {} {0.138587085751 0.594824630806 0.282753232673} O4 9 1
14 {} {0.36432956234 0.537771906219 0.367962310888} Si3 10 1
7 {} {0.39651810452 0.470445132285 0.405404425094} N1 11 1
14 {} {0.445565252583 0.469427303439 0.345569441434} Si4 12 1
14 {} {0.379141142541 0.41924347011 0.494715831382} Si5 13 1
7 {} {0.350527604083 0.457970898042 0.581385899217} N2 14 1
7 {} {0.448986656926 0.562144641329 0.322443582683} N3 15 1
1 {} {0.209228095755 0.497501798961 0.393276574459} H1 16 1
1 {} {0.229031652261 0.576685718943 0.358722933139} H2 17 1
1 {} {0.261784761116 0.542129730439 0.163709034685} H3 18 1
1 {} {0.267475939249 0.372042353152 0.352763338212} H4 19 1
1 {} {0.304495103902 0.376319703623 0.260292582075} H5 20 1
1 {} {0.24602512292 0.378664160904 0.242048391544} H6 21 1
1 {} {0.116118188331 0.461095693957 0.186418188022} H7 22 1
1 {} {0.12705027849 0.437478933635 0.298776524777} H8 23 1
1 {} {0.164843953317 0.414554504556 0.213159955393} H9 24 1
1 {} {0.179457270207 0.583923177685 0.116543674657} H10 25 1
1 {} {0.110016137763 0.581612131043 0.308544198051} H11 26 1
1 {} {0.380315248327 0.557343032013 0.278040318961} H12 27 1
1 {} {0.365700847647 0.596733482404 0.431060307906} H13 28 1
1 {} {0.478886847872 0.43554325805 0.410625043863} H14 29 1
1 {} {0.451697063401 0.43400276205 0.257304861047} H15 30 1
1 {} {0.347371383874 0.367840627034 0.456433582381} H16 31 1
1 {} {0.420015403058 0.386415334334 0.533212866132} H17 32 1
1 {} {0.319598930622 0.475487650132 0.569201392743} H18 33 1
1 {} {0.366593927577 0.489481996812 0.623752705522} H19 34 1
1 {} {0.485333487416 0.561079150997 0.314490759695} H20 35 1
1 {} {0.434880002907 0.586303851861 0.386407913837} H21 36 1
6 {} {0.650967114343 0.643260915173 0.477988229748} C4 37 1
14 {} {0.609437408752 0.57986609407 0.442565180912} Si6 38 1
14 {} {0.639362105154 0.728748858554 0.431373385234} Si7 39 1
8 {} {0.592920273099 0.587576861444 0.336433056819} O5 40 1
8 {} {0.626037633089 0.501758205368 0.453888283318} O6 41 1
6 {} {0.560224558132 0.582876401748 0.514678095212} C5 42 1
6 {} {0.589856140368 0.776505054854 0.477176585992} C6 43 1
8 {} {0.633102884586 0.716288914993 0.321394239625} O7 44 1
8 {} {0.685932105834 0.773489470403 0.445563150388} O8 45 1
14 {} {0.631400841001 0.422394984125 0.426769448518} Si8 46 1
7 {} {0.585047956846 0.371518006185 0.444398801026} N4 47 1
14 {} {0.565568388965 0.321671459904 0.355558217066} Si9 48 1
14 {} {0.560563820631 0.367481350681 0.551054801687} Si10 49 1
7 {} {0.596657187991 0.386514676135 0.636658297955} N5 50 1
7 {} {0.599757778639 0.258776382191 0.316721842345} N6 51 1
1 {} {0.639862236399 0.642513297459 0.548866417004} H22 52 1
1 {} {0.6867418031 0.629902604363 0.469244904211} H23 53 1
1 {} {0.606362119219 0.624416615263 0.300759430309} H24 54 1
1 {} {0.563717269284 0.590079283074 0.590220819082} H25 55 1
1 {} {0.552601212537 0.529371681787 0.492632022049} H26 56 1
1 {} {0.536893003718 0.621304379612 0.485814968067} H27 57 1
1 {} {0.588950775213 0.827111268708 0.447618458047} H28 58 1
1 {} {0.591695923261 0.782783686856 0.55010854495} H29 59 1
1 {} {0.55740545568 0.753053518755 0.462086748392} H30 60 1
1 {} {0.640465755362 0.752962527871 0.282250292499} H31 61 1
1 {} {0.685342445871 0.805429551051 0.49327762604} H32 62 1
1 {} {0.641810142963 0.417877258094 0.328575964077} H33 63 1
1 {} {0.670543124418 0.401720451583 0.481574973827} H34 64 1
1 {} {0.523593793488 0.289734044742 0.388900549361} H35 65 1
1 {} {0.55722917713 0.365442650982 0.275734156514} H36 66 1
1 {} {0.523961323077 0.416878555345 0.561962367913} H37 67 1
1 {} {0.543231064006 0.297883660436 0.562565930672} H38 68 1
1 {} {0.601794540293 0.435281823254 0.653467180828} H39 69 1
1 {} {0.623805459829 0.357140495481 0.651940024475} H40 70 1
1 {} {0.624473202539 0.269984123172 0.273444096406} H41 71 1
1 {} {0.609402794701 0.220872219934 0.356996616339} 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}}}
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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
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@data
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