iterations/neb0_image01_iter54.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 {} {0.202646150903 0.529267208997 0.305267344376} C1 1 1
14 {} {0.256449743886 0.491826208768 0.263497241922} Si1 2 1
14 {} {0.155882663795 0.537525527817 0.224509528139} Si2 3 1
8 {} {0.268805393541 0.524214964871 0.165209463621} O1 4 1
8 {} {0.296743992646 0.511907768178 0.333853733849} O2 5 1
6 {} {0.254333138695 0.398677525757 0.257015938416} C2 6 1
6 {} {0.124155228045 0.458054732254 0.206976128293} C3 7 1
8 {} {0.180179913636 0.563164034193 0.129927990828} O3 8 1
8 {} {0.120714704192 0.598543051833 0.252701929845} O4 9 1
14 {} {0.348026423691 0.54128041597 0.339839795773} Si3 10 1
7 {} {0.382872252338 0.478792827754 0.381898507883} N1 11 1
14 {} {0.437249768552 0.476815907415 0.340948736342} Si4 12 1
14 {} {0.362400045311 0.424319520162 0.464202664005} Si5 13 1
7 {} {0.33295918908 0.461692814093 0.549633495818} N2 14 1
7 {} {0.45947642935 0.556299820835 0.347327977238} N3 15 1
1 {} {0.190921548324 0.500863606745 0.363776394016} H1 16 1
1 {} {0.210565174833 0.580160827685 0.329083033633} H2 17 1
1 {} {0.243541934487 0.545395299935 0.134816883304} H3 18 1
1 {} {0.24913066629 0.375514506384 0.322735098673} H4 19 1
1 {} {0.286042626035 0.379455594881 0.230327064619} H5 20 1
1 {} {0.227541692981 0.381774556898 0.212254909336} H6 21 1
1 {} {0.0977052559765 0.464551434991 0.156882483768} H7 22 1
1 {} {0.108514223534 0.440585207218 0.269177935171} H8 23 1
1 {} {0.146366051662 0.417980038108 0.183406861182} H9 24 1
1 {} {0.161642063431 0.586791062478 0.0872866607162} H10 25 1
1 {} {0.0921970240847 0.585888623861 0.277980616701} H11 26 1
1 {} {0.36453268341 0.561672141717 0.250285434239} H12 27 1
1 {} {0.346616757272 0.60009290788 0.400863075648} H13 28 1
1 {} {0.461017995379 0.423947261879 0.392996114014} H14 29 1
1 {} {0.439161930923 0.459565106346 0.244232165789} H15 30 1
1 {} {0.330995827339 0.375164042471 0.423596870194} H16 31 1
1 {} {0.401887621385 0.389869705289 0.503385272267} H17 32 1
1 {} {0.301349150445 0.47804398885 0.538247090389} H18 33 1
1 {} {0.348738317576 0.492614148838 0.593390973705} H19 34 1
1 {} {0.482164323804 0.571435560509 0.301061026433} H20 35 1
1 {} {0.465379823114 0.578797521069 0.406876950093} H21 36 1
6 {} {0.657712615783 0.637136515901 0.50703063076} C4 37 1
14 {} {0.618264559737 0.572983045104 0.459669055644} Si6 38 1
14 {} {0.655360094005 0.723686600321 0.461841159369} Si7 39 1
8 {} {0.616045243855 0.580985657563 0.349950600563} O5 40 1
8 {} {0.638424810335 0.49841959625 0.484182179909} O6 41 1
6 {} {0.561012633714 0.578810694597 0.508749221481} C5 42 1
6 {} {0.607666955704 0.774080585761 0.506513116579} C6 43 1
8 {} {0.652153513018 0.712270198159 0.351326741482} O7 44 1
8 {} {0.702678398248 0.765806625891 0.477459962506} O8 45 1
14 {} {0.64866649345 0.420476640017 0.45609484408} Si8 46 1
7 {} {0.603204797671 0.368341547749 0.473770383092} N4 47 1
14 {} {0.583552299665 0.319200485327 0.385111143627} Si9 48 1
14 {} {0.578447918821 0.364268209634 0.580106666929} Si10 49 1
7 {} {0.613507658714 0.383366456201 0.667392358329} N5 50 1
7 {} {0.618337296831 0.256416639294 0.347603966789} N6 51 1
1 {} {0.653809644743 0.638628665022 0.58018830805} H22 52 1
1 {} {0.691805755946 0.618699383401 0.494179399579} H23 53 1
1 {} {0.62826241237 0.623234551273 0.327701262408} H24 54 1
1 {} {0.560799386007 0.569271698177 0.580967447536} H25 55 1
1 {} {0.538970674037 0.541718741634 0.477107378145} H26 56 1
1 {} {0.546386293449 0.628609688241 0.497406568488} H27 57 1
1 {} {0.606851814733 0.824526162541 0.477374185451} H28 58 1
1 {} {0.60992578362 0.779508131155 0.579469188863} H29 59 1
1 {} {0.57550601972 0.749990526674 0.491905179849} H30 60 1
1 {} {0.659495605689 0.750011655674 0.313387715633} H31 61 1
1 {} {0.703123102436 0.800196905615 0.522944415618} H32 62 1
1 {} {0.660124860359 0.415334037387 0.359293403632} H33 63 1
1 {} {0.687828856987 0.399702159937 0.510930845366} H34 64 1
1 {} {0.541678416687 0.287453251855 0.418037997678} H35 65 1
1 {} {0.575396561511 0.361942423635 0.305534929413} H36 66 1
1 {} {0.540933423517 0.41310166326 0.58660161908} H37 67 1
1 {} {0.561696062911 0.294558018996 0.59154943673} H38 68 1
1 {} {0.620044380037 0.432142417394 0.681473364494} H39 69 1
1 {} {0.640664843513 0.354590022075 0.680482003925} H40 70 1
1 {} {0.642746007643 0.267223301172 0.302871928766} H41 71 1
1 {} {0.627684937216 0.218064706273 0.388126197017} 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
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@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