iterations/neb0_image08_iter35.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 {} {0.225850052977 0.524980716426 0.343489388803} C1 1 1
14 {} {0.279117529757 0.487556536697 0.301662027761} Si1 2 1
14 {} {0.179647445216 0.533412823143 0.262686996574} Si2 3 1
8 {} {0.292017180318 0.518359170297 0.20277960776} O1 4 1
8 {} {0.316684331106 0.511784585939 0.374873289604} O2 5 1
6 {} {0.278131817449 0.394307099225 0.295671278745} C2 6 1
6 {} {0.147998345763 0.45378030992 0.245010760306} C3 7 1
8 {} {0.204213261686 0.561122095292 0.169455579205} O3 8 1
8 {} {0.144142574003 0.593284135689 0.291519005306} O4 9 1
14 {} {0.368963268246 0.537258017602 0.37514003882} Si3 10 1
7 {} {0.397353040019 0.466506639918 0.414737913762} N1 11 1
14 {} {0.441586437479 0.460205602562 0.336894437019} Si4 12 1
14 {} {0.383546363529 0.417656862082 0.505076488712} Si5 13 1
7 {} {0.355534646711 0.456880743155 0.591675336961} N2 14 1
7 {} {0.421985378854 0.568172462501 0.284399884905} N3 15 1
1 {} {0.214583723268 0.496337047946 0.402158184071} H1 16 1
1 {} {0.234565271007 0.575689846648 0.367326667333} H2 17 1
1 {} {0.267241728996 0.541107030652 0.172516417794} H3 18 1
1 {} {0.272772050844 0.370872466016 0.360966763223} H4 19 1
1 {} {0.309725437789 0.374863873223 0.26906864268} H5 20 1
1 {} {0.25136242482 0.377767577658 0.250813811811} H6 21 1
1 {} {0.121475722004 0.460395674733 0.195134124798} H7 22 1
1 {} {0.13231432388 0.436607665476 0.307468651687} H8 23 1
1 {} {0.170007058673 0.413373978314 0.221779578653} H9 24 1
1 {} {0.184915373627 0.582681445876 0.125623885197} H10 25 1
1 {} {0.11559687827 0.580484722621 0.317016215472} H11 26 1
1 {} {0.384233894606 0.55600506343 0.286121644735} H12 27 1
1 {} {0.371277796316 0.595379212891 0.439427024261} H13 28 1
1 {} {0.483539372027 0.442636586385 0.412581327355} H14 29 1
1 {} {0.455684180392 0.422877485975 0.254930519194} H15 30 1
1 {} {0.352479609037 0.36608831277 0.465937916772} H16 31 1
1 {} {0.425360476308 0.385763983076 0.541100642186} H17 32 1
1 {} {0.324827350733 0.474809899896 0.578053436516} H18 33 1
1 {} {0.371740933546 0.488722793842 0.632904131122} H19 34 1
1 {} {0.478504165273 0.55866010194 0.314438141147} H20 35 1
1 {} {0.396950435721 0.591571213422 0.345671143417} H21 36 1
6 {} {0.652298361426 0.646738007942 0.469233805357} C4 37 1
14 {} {0.615688695029 0.584870251033 0.441110659422} Si6 38 1
14 {} {0.635357749543 0.730651897263 0.422079241206} Si7 39 1
8 {} {0.585116687107 0.590075114725 0.337172510822} O5 40 1
8 {} {0.622738567232 0.501704008703 0.444155984421} O6 41 1
6 {} {0.574575543533 0.592866389857 0.539010241133} C5 42 1
6 {} {0.584758134627 0.777155493063 0.467958429423} C6 43 1
8 {} {0.629175437675 0.716730898198 0.312486936142} O7 44 1
8 {} {0.681251884992 0.776388425751 0.436196935783} O8 45 1
14 {} {0.626470777168 0.422653943018 0.418733272239} Si8 46 1
7 {} {0.579437853027 0.371874467877 0.43438220248} N4 47 1
14 {} {0.560254847166 0.322859215106 0.348339587602} Si9 48 1
14 {} {0.555720530067 0.368121353095 0.544892243383} Si10 49 1
7 {} {0.591649337853 0.38675660773 0.626800161489} N5 50 1
7 {} {0.594239845671 0.258918847641 0.307362713807} N6 51 1
1 {} {0.635728581303 0.643391380964 0.538364836468} H22 52 1
1 {} {0.68745576724 0.634397443651 0.462278403051} H23 53 1
1 {} {0.599303504104 0.623880563092 0.293888209969} H24 54 1
1 {} {0.569157566994 0.599102721452 0.615780786068} H25 55 1
1 {} {0.588822952773 0.517052003074 0.521641044924} H26 56 1
1 {} {0.538789956567 0.614668329031 0.486196069884} H27 57 1
1 {} {0.583584856988 0.827890767374 0.438402680259} H28 58 1
1 {} {0.586365160228 0.783677300388 0.540911867717} H29 59 1
1 {} {0.552204259905 0.754081650578 0.452929850317} H30 60 1
1 {} {0.635005246954 0.754017838243 0.273012163595} H31 61 1
1 {} {0.680272972832 0.807526892967 0.48505721066} H32 62 1
1 {} {0.63639509164 0.418531461366 0.319355174338} H33 63 1
1 {} {0.665411325204 0.402461398851 0.473019899326} H34 64 1
1 {} {0.518255466355 0.2908746522 0.380377106476} H35 65 1
1 {} {0.551613530691 0.366188914012 0.268515248741} H36 66 1
1 {} {0.519407038905 0.418258566151 0.558523855803} H37 67 1
1 {} {0.5375542302 0.298205824208 0.554044745237} H38 68 1
1 {} {0.596257741652 0.435391343995 0.644677249345} H39 69 1
1 {} {0.618740975838 0.358351164626 0.644120810831} H40 70 1
1 {} {0.618914600196 0.271345272095 0.264480012417} H41 71 1
1 {} {0.603772891401 0.221678745367 0.348205016366} 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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@data
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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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Type string atom
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@data
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