iterations/neb0_image08_iter61.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_image08
@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 {} {0.226587625795 0.524512539747 0.346607794643} C1 1 1
14 {} {0.279237522447 0.486844520957 0.305080043354} Si1 2 1
14 {} {0.181095364839 0.533561574949 0.266846486102} Si2 3 1
8 {} {0.293982530674 0.516118592671 0.205838700468} O1 4 1
8 {} {0.311174097647 0.515447661313 0.386698019302} O2 5 1
6 {} {0.280612772729 0.393396614155 0.300387606105} C2 6 1
6 {} {0.150618558266 0.453370440486 0.248683589319} C3 7 1
8 {} {0.206272361726 0.561521126271 0.17423295692} O3 8 1
8 {} {0.145753657633 0.593781979273 0.296891505453} O4 9 1
14 {} {0.36377680551 0.530728234833 0.378597057286} Si3 10 1
7 {} {0.394567737614 0.459192717858 0.402466426798} N1 11 1
14 {} {0.439432874247 0.463755984411 0.329822285918} Si4 12 1
14 {} {0.384714399135 0.415457371003 0.501679237518} Si5 13 1
7 {} {0.359179005366 0.455731985183 0.590018545912} N2 14 1
7 {} {0.432864383725 0.549225585034 0.283300443632} N3 15 1
1 {} {0.216990131609 0.496028853508 0.406409196445} H1 16 1
1 {} {0.237422671432 0.574183980505 0.370525708231} H2 17 1
1 {} {0.269879004609 0.540542621127 0.175940143802} H3 18 1
1 {} {0.275223085825 0.37025077945 0.366094960496} H4 19 1
1 {} {0.312435565775 0.374554262626 0.273636628621} H5 20 1
1 {} {0.254002431368 0.37639306291 0.254959103211} H6 21 1
1 {} {0.12410558081 0.459838879025 0.198996034424} H7 22 1
1 {} {0.135135072826 0.436859843744 0.3114549413} H8 23 1
1 {} {0.172557594616 0.412739989453 0.225924525641} H9 24 1
1 {} {0.187452229793 0.582590500399 0.130151619143} H10 25 1
1 {} {0.117922341435 0.578752486121 0.322318112953} H11 26 1
1 {} {0.372943480588 0.553121477459 0.28394446292} H12 27 1
1 {} {0.375026234134 0.590139201848 0.440902693218} H13 28 1
1 {} {0.483791148613 0.465342300477 0.388123584907} H14 29 1
1 {} {0.444715890365 0.399358740637 0.258784306339} H15 30 1
1 {} {0.352966610938 0.359806344619 0.481876706435} H16 31 1
1 {} {0.425368366686 0.386712572172 0.54378758246} H17 32 1
1 {} {0.327541919061 0.474213023354 0.584761105957} H18 33 1
1 {} {0.374038243199 0.486430318035 0.635282932634} H19 34 1
1 {} {0.457549535183 0.578963656405 0.312346141954} H20 35 1
1 {} {0.396138264493 0.599214697164 0.295562656577} H21 36 1
6 {} {0.659310848755 0.644577003434 0.466066225233} C4 37 1
14 {} {0.613205756931 0.579050567932 0.440170427535} Si6 38 1
14 {} {0.639312623932 0.730561835797 0.418912194402} Si7 39 1
8 {} {0.580475751469 0.594893162896 0.352348064301} O5 40 1
8 {} {0.634093060113 0.503663180589 0.442952448908} O6 41 1
6 {} {0.573376513491 0.576366682199 0.539376476875} C5 42 1
6 {} {0.584808582812 0.774780246 0.462737728225} C6 43 1
8 {} {0.629323641473 0.720310250309 0.309239069098} O7 44 1
8 {} {0.680060493853 0.791765140058 0.424984714896} O8 45 1
14 {} {0.627269979824 0.423952509533 0.413750831307} Si8 46 1
7 {} {0.578401333149 0.376798262449 0.433045855823} N4 47 1
14 {} {0.557411872187 0.324558918044 0.343557106736} Si9 48 1
14 {} {0.554439109321 0.367477860066 0.539638514479} Si10 49 1
7 {} {0.590645517163 0.385418589759 0.625479975743} N5 50 1
7 {} {0.591457434484 0.26127905937 0.304603038818} N6 51 1
1 {} {0.653067601586 0.652846450797 0.537686785504} H22 52 1
1 {} {0.698727454986 0.653935769936 0.472451360759} H23 53 1
1 {} {0.59095037869 0.621917035789 0.302085011418} H24 54 1
1 {} {0.588911531631 0.615286685208 0.598026479238} H25 55 1
1 {} {0.564357352618 0.525642009752 0.5728849939} H26 56 1
1 {} {0.539511184767 0.589982363591 0.509856870763} H27 57 1
1 {} {0.582072788642 0.82596814837 0.433359902087} H28 58 1
1 {} {0.584601014339 0.78330398155 0.535686990634} H29 59 1
1 {} {0.551945054905 0.75192671924 0.44693718331} H30 60 1
1 {} {0.631824420952 0.755869205302 0.264390911452} H31 61 1
1 {} {0.679623792906 0.815743998626 0.483381325988} H32 62 1
1 {} {0.63390674389 0.41508000997 0.315875635834} H33 63 1
1 {} {0.664501584794 0.394696342832 0.467267156259} H34 64 1
1 {} {0.515668666367 0.290852552297 0.376278902983} H35 65 1
1 {} {0.548756359673 0.366547354572 0.264598251578} H36 66 1
1 {} {0.517916466876 0.418087001937 0.557416753964} H37 67 1
1 {} {0.535700341282 0.298558616746 0.549581287007} H38 68 1
1 {} {0.59432135541 0.434723276191 0.642746570317} H39 69 1
1 {} {0.618687880868 0.35921762591 0.641598839712} H40 70 1
1 {} {0.615645431824 0.271839400451 0.259063698419} H41 71 1
1 {} {0.600312878263 0.221140596549 0.342836523342} 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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Name string {{}}
Table string {{}}
Type string atom
UseColor int 0
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@data
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