iterations/neb0_image09_iter24.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 {} {0.223983247189 0.525258321385 0.340424100573} C1 1 1
14 {} {0.277914428825 0.488301969656 0.298655390678} Si1 2 1
14 {} {0.177339463393 0.533722738851 0.259489792781} Si2 3 1
8 {} {0.290489304915 0.521198164977 0.200740639686} O1 4 1
8 {} {0.317547105756 0.508891723086 0.369804832856} O2 5 1
6 {} {0.27598855441 0.395089332555 0.291678670845} C2 6 1
6 {} {0.145769280664 0.454005891527 0.241697334065} C3 7 1
8 {} {0.201818603633 0.559783794061 0.165291277806} O3 8 1
8 {} {0.14194102949 0.594762908328 0.286474390668} O4 9 1
14 {} {0.368971228152 0.537704907272 0.374208654554} Si3 10 1
7 {} {0.402530695905 0.473469039248 0.416322860595} N1 11 1
14 {} {0.455604149133 0.471718508327 0.369613039641} Si4 12 1
14 {} {0.383252384524 0.419519172266 0.500094135709} Si5 13 1
7 {} {0.354501038587 0.458195153001 0.585005270345} N2 14 1
7 {} {0.46902753632 0.55553222653 0.363314380525} N3 15 1
1 {} {0.212405156627 0.496632326567 0.398913280089} H1 16 1
1 {} {0.231870971167 0.576074188157 0.364598519006} H2 17 1
1 {} {0.264996482046 0.541462417882 0.170050116014} H3 18 1
1 {} {0.270820189092 0.372049797082 0.357494785204} H4 19 1
1 {} {0.307698282901 0.376003145558 0.264922376703} H5 20 1
1 {} {0.249212643166 0.37799501175 0.246979640903} H6 21 1
1 {} {0.119250564003 0.460222804605 0.191665108792} H7 22 1
1 {} {0.130237393271 0.436303902992 0.303918522241} H8 23 1
1 {} {0.168166030959 0.414175371431 0.218123254098} H9 24 1
1 {} {0.183271238538 0.582712707947 0.121981841573} H10 25 1
1 {} {0.113560761467 0.582380461626 0.312592639223} H11 26 1
1 {} {0.385320347191 0.55721899131 0.284470449523} H12 27 1
1 {} {0.36837988999 0.596283992414 0.43588179649} H13 28 1
1 {} {0.482174594399 0.423430089891 0.425596234191} H14 29 1
1 {} {0.460091486018 0.451114819859 0.273673447152} H15 30 1
1 {} {0.352074795626 0.370627198897 0.459276874389} H16 31 1
1 {} {0.423266360386 0.386027436629 0.538357196998} H17 32 1
1 {} {0.322891935718 0.47461272549 0.573654881112} H18 33 1
1 {} {0.370634482171 0.488633973444 0.628814290035} H19 34 1
1 {} {0.498287786853 0.565757541606 0.332347234369} H20 35 1
1 {} {0.470057555044 0.577070205638 0.424524618969} H21 36 1
6 {} {0.639153159375 0.642187878541 0.472218398079} C4 37 1
14 {} {0.600547944326 0.578433398618 0.427652744156} Si6 38 1
14 {} {0.634183045907 0.72788979423 0.426974606778} Si7 39 1
8 {} {0.59343742313 0.585432573937 0.317942061695} O5 40 1
8 {} {0.617186282989 0.501802811916 0.448161034221} O6 41 1
6 {} {0.546831958355 0.585593930908 0.486268349693} C5 42 1
6 {} {0.586288264637 0.777543498195 0.472028588769} C6 43 1
8 {} {0.629631405093 0.716304001368 0.316743290994} O7 44 1
8 {} {0.681573290171 0.769148474526 0.442772865497} O8 45 1
14 {} {0.627198448332 0.423424534879 0.420515562558} Si8 46 1
7 {} {0.581680527429 0.371956035118 0.439015671586} N4 47 1
14 {} {0.562167290479 0.322583934118 0.350286549391} Si9 48 1
14 {} {0.557160025741 0.368415627634 0.545582941946} Si10 49 1
7 {} {0.592545296533 0.387284686591 0.632052468917} N5 50 1
7 {} {0.597141707597 0.259945540755 0.312838210862} N6 51 1
1 {} {0.632302466235 0.641888756847 0.544444371262} H22 52 1
1 {} {0.672895061014 0.623023985154 0.460134983204} H23 53 1
1 {} {0.606094245316 0.626990067264 0.293107769562} H24 54 1
1 {} {0.544067889606 0.576358468918 0.558500084275} H25 55 1
1 {} {0.533005570493 0.540672986152 0.455066020017} H26 56 1
1 {} {0.527904810039 0.630639115217 0.466089967933} H27 57 1
1 {} {0.585539448882 0.827982233041 0.442629222612} H28 58 1
1 {} {0.588310714782 0.783197681903 0.544949547122} H29 59 1
1 {} {0.554163799739 0.753574731191 0.456887963657} H30 60 1
1 {} {0.637506722953 0.753792100163 0.27880704659} H31 61 1
1 {} {0.681801276143 0.803885565265 0.487694690789} H32 62 1
1 {} {0.638540266743 0.419049088578 0.323851640564} H33 63 1
1 {} {0.666299613342 0.403728058901 0.47557956865} H34 64 1
1 {} {0.520421663611 0.290680828479 0.383159966989} H35 65 1
1 {} {0.55395974872 0.365581385617 0.270955336165} H36 66 1
1 {} {0.520268955446 0.417992177934 0.553325653717} H37 67 1
1 {} {0.539790650756 0.299083385294 0.557087394739} H38 68 1
1 {} {0.598780712936 0.435915868984 0.647369548191} H39 69 1
1 {} {0.619531117883 0.358179036397 0.645772522737} H40 70 1
1 {} {0.621761145674 0.271079928211 0.268622050067} H41 71 1
1 {} {0.606658905505 0.222117851312 0.354067543114} 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
Key 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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Color string {{#65d9f0}}
Criteria string {{}}
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Name string {{}}
Table string {{}}
Type string atom
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@end
@data
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