iterations/neb0_image01_iter66.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_image01
@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 {} {0.202886536176 0.529163332966 0.304893351898} C1 1 1
14 {} {0.256497031352 0.491405371003 0.263172756777} Si1 2 1
14 {} {0.155973004567 0.53750739944 0.224507314301} Si2 3 1
8 {} {0.268761066598 0.523319230973 0.164446969538} O1 4 1
8 {} {0.296842254051 0.511689867902 0.333200447531} O2 5 1
6 {} {0.254207133076 0.398253729488 0.257068347672} C2 6 1
6 {} {0.12403923739 0.458101339713 0.207038870564} C3 7 1
8 {} {0.179998202748 0.56323081445 0.129686620411} O3 8 1
8 {} {0.120806493386 0.598465883939 0.253346457358} O4 9 1
14 {} {0.34812209766 0.541300491652 0.339744110983} Si3 10 1
7 {} {0.382998754365 0.478839855259 0.382171667106} N1 11 1
14 {} {0.437347034645 0.476700832966 0.341120071309} Si4 12 1
14 {} {0.36245919579 0.424191714825 0.464234294184} Si5 13 1
7 {} {0.332890213493 0.461468912314 0.549458128553} N2 14 1
7 {} {0.459922335484 0.55604794019 0.347438568367} N3 15 1
1 {} {0.191062001342 0.501149107986 0.363746565689} H1 16 1
1 {} {0.210731203936 0.580167750494 0.328447222425} H2 17 1
1 {} {0.243546915789 0.545013550641 0.134697130107} H3 18 1
1 {} {0.24890633824 0.375289053779 0.322844235454} H4 19 1
1 {} {0.285852319895 0.378972090677 0.230399182957} H5 20 1
1 {} {0.227405666001 0.381429658031 0.212285222554} H6 21 1
1 {} {0.0976205667589 0.464830777931 0.156865804675} H7 22 1
1 {} {0.108293093987 0.440814042854 0.269250956915} H8 23 1
1 {} {0.146089837679 0.417835234618 0.183511993373} H9 24 1
1 {} {0.161455113311 0.58697698891 0.0872314012708} H10 25 1
1 {} {0.0922992399112 0.585468359312 0.278138389584} H11 26 1
1 {} {0.364840001663 0.561849990539 0.250343285488} H12 27 1
1 {} {0.34637768911 0.600048574875 0.400962601925} H13 28 1
1 {} {0.461041575488 0.42354172285 0.393000005398} H14 29 1
1 {} {0.439176778702 0.459646989745 0.244248636219} H15 30 1
1 {} {0.331168765483 0.375170442538 0.423204550333} H16 31 1
1 {} {0.401890244458 0.389879295588 0.503310225312} H17 32 1
1 {} {0.301214421773 0.477473236204 0.537740175567} H18 33 1
1 {} {0.348418088351 0.492653305427 0.593086777049} H19 34 1
1 {} {0.482424959911 0.57122125013 0.301030300206} H20 35 1
1 {} {0.46571829419 0.578638769425 0.40723919104} H21 36 1
6 {} {0.6577494606 0.637595753307 0.507183987805} C4 37 1
14 {} {0.618334837245 0.573118842511 0.460217478583} Si6 38 1
14 {} {0.655415943714 0.724124434076 0.461615610025} Si7 39 1
8 {} {0.615911444552 0.580928111583 0.35050720158} O5 40 1
8 {} {0.638598503174 0.498681339969 0.484811875804} O6 41 1
6 {} {0.561017328604 0.578765808335 0.5090445761} C5 42 1
6 {} {0.607599417262 0.774313448758 0.506009187928} C6 43 1
8 {} {0.652541351505 0.712270924188 0.351224460277} O7 44 1
8 {} {0.702572905483 0.766616366337 0.47745475628} O8 45 1
14 {} {0.648741631334 0.420652347674 0.456515209315} Si8 46 1
7 {} {0.603227254531 0.368593106233 0.473924750198} N4 47 1
14 {} {0.583457757527 0.319605866532 0.385217057424} Si9 48 1
14 {} {0.578464371071 0.36393656381 0.580119812172} Si10 49 1
7 {} {0.613353804902 0.38341752793 0.667483655656} N5 50 1
7 {} {0.61807811292 0.256601999627 0.34740691768} N6 51 1
1 {} {0.654042313298 0.639186080523 0.580325541263} H22 52 1
1 {} {0.691833879325 0.619079136667 0.493930143112} H23 53 1
1 {} {0.628395770037 0.622996254183 0.328033654847} H24 54 1
1 {} {0.560749128684 0.569451387581 0.581392714273} H25 55 1
1 {} {0.539130403992 0.541407035354 0.477560161054} H26 56 1
1 {} {0.546310885372 0.628442758972 0.497300888373} H27 57 1
1 {} {0.606706959798 0.824908253554 0.477101953439} H28 58 1
1 {} {0.610123895205 0.779676031516 0.57894710679} H29 59 1
1 {} {0.575397263436 0.75026376887 0.49182345588} H30 60 1
1 {} {0.659893185747 0.749959003296 0.313202147891} H31 61 1
1 {} {0.702947566031 0.800618159774 0.523526936358} H32 62 1
1 {} {0.660270781528 0.415629883272 0.3598303126} H33 63 1
1 {} {0.68778182056 0.399724846278 0.51134317772} H34 64 1
1 {} {0.541572298612 0.288083189712 0.418232578093} H35 65 1
1 {} {0.575380352224 0.362470525523 0.305553677125} H36 66 1
1 {} {0.54063371575 0.412225569322 0.586830195494} H37 67 1
1 {} {0.562095101441 0.294005863829 0.59144334113} H38 68 1
1 {} {0.619844661501 0.432203224845 0.681232113392} H39 69 1
1 {} {0.640587954393 0.354795971223 0.680730756481} H40 70 1
1 {} {0.642391768124 0.267264036658 0.302218636067} H41 71 1
1 {} {0.627240337096 0.217932836008 0.387400435704} 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
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
@end
@data
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Color string {{#65d9f0}}
Criteria string {{}}
DisplayLine int 0
IeqJ int 1
IgtJ int 0
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Length int 1
Name string {{}}
Table string {{}}
Type string atom
UseColor int 0
@end
@data
@end