iterations/neb0_image01_iter37.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 {} {0.202558945822 0.529282836137 0.305461193304} C1 1 1
14 {} {0.256388978665 0.492018774016 0.263710996899} Si1 2 1
14 {} {0.155865369502 0.537586017501 0.224559917621} Si2 3 1
8 {} {0.268875290098 0.524776722038 0.165619493056} O1 4 1
8 {} {0.296611900378 0.512070199409 0.334278002985} O2 5 1
6 {} {0.254421680955 0.398860444645 0.256938291617} C2 6 1
6 {} {0.124214118427 0.458004059903 0.20693389616} C3 7 1
8 {} {0.180264902155 0.56323030138 0.130117403542} O3 8 1
8 {} {0.120620784964 0.598621989658 0.252226497156} O4 9 1
14 {} {0.347978465223 0.541425481936 0.339818814762} Si3 10 1
7 {} {0.38279217267 0.478665023416 0.381750159011} N1 11 1
14 {} {0.437190742102 0.476844849238 0.340841363757} Si4 12 1
14 {} {0.362354445906 0.424257267135 0.464301027271} Si5 13 1
7 {} {0.333034389139 0.461869033382 0.549673401875} N2 14 1
7 {} {0.459260225796 0.556477035268 0.347136364433} N3 15 1
1 {} {0.190879839454 0.500679437835 0.363878809936} H1 16 1
1 {} {0.210474421247 0.580145298289 0.329431538769} H2 17 1
1 {} {0.243534416968 0.545492811885 0.134953127555} H3 18 1
1 {} {0.249247030279 0.37572534162 0.3226449782} H4 19 1
1 {} {0.286118909066 0.379715554469 0.23026239809} H5 20 1
1 {} {0.227627814242 0.38191677149 0.212242212568} H6 21 1
1 {} {0.0977175225349 0.464376019189 0.156852155731} H7 22 1
1 {} {0.108628456921 0.440426386091 0.269161602248} H8 23 1
1 {} {0.146532064097 0.418071150992 0.183357037178} H9 24 1
1 {} {0.16174367808 0.586683217256 0.0872923536197} H10 25 1
1 {} {0.0921358017984 0.586165357244 0.277852779285} H11 26 1
1 {} {0.364386925168 0.561536071374 0.250224518243} H12 27 1
1 {} {0.346720186382 0.600121523321 0.400845530153} H13 28 1
1 {} {0.461022313345 0.424219696939 0.393065511542} H14 29 1
1 {} {0.439168191438 0.459546949179 0.2440925331} H15 30 1
1 {} {0.330912739543 0.375190311945 0.423845578409} H16 31 1
1 {} {0.401819889553 0.389940297787 0.50343823064} H17 32 1
1 {} {0.301429148892 0.478339108176 0.538545239698} H18 33 1
1 {} {0.34891548677 0.492548933426 0.593525204644} H19 34 1
1 {} {0.482031735197 0.571524618456 0.301014133012} H20 35 1
1 {} {0.465173525444 0.57886409286 0.406836177739} H21 36 1
6 {} {0.657681243931 0.636899966919 0.50700562862} C4 37 1
14 {} {0.61821870595 0.572896635929 0.459387583224} Si6 38 1
14 {} {0.655342147571 0.72345858725 0.461948630107} Si7 39 1
8 {} {0.616049933508 0.581012289132 0.349663749225} O5 40 1
8 {} {0.638239355666 0.498283009547 0.483840872744} O6 41 1
6 {} {0.561021045913 0.578862655253 0.508504317596} C5 42 1
6 {} {0.60771067562 0.773903693397 0.50676961185} C6 43 1
8 {} {0.651757648928 0.712340119583 0.35143800598} O7 44 1
8 {} {0.702737600903 0.765269470401 0.477583343352} O8 45 1
14 {} {0.648617873421 0.420307147067 0.455829686156} Si8 46 1
7 {} {0.603178473248 0.368187826797 0.473726341466} N4 47 1
14 {} {0.583557617716 0.318993251064 0.385207516876} Si9 48 1
14 {} {0.578490333302 0.364480072188 0.580036980647} Si10 49 1
7 {} {0.61357997772 0.38337304552 0.667246853772} N5 50 1
7 {} {0.618490438414 0.25624389666 0.347702899246} N6 51 1
1 {} {0.653691674557 0.638359688009 0.580101637414} H22 52 1
1 {} {0.691791466304 0.618367107411 0.49437408808} H23 53 1
1 {} {0.628227326572 0.623382799203 0.327568748322} H24 54 1
1 {} {0.560935608666 0.569149934204 0.580715681486} H25 55 1
1 {} {0.538953470374 0.541886018958 0.476794324596} H26 56 1
1 {} {0.54648076492 0.628711582813 0.497417808318} H27 57 1
1 {} {0.606926360155 0.824367920387 0.477426257887} H28 58 1
1 {} {0.609835209837 0.779405626121 0.579767582643} H29 59 1
1 {} {0.57558762199 0.749800404151 0.491846489506} H30 60 1
1 {} {0.659279123779 0.750002025381 0.313520780776} H31 61 1
1 {} {0.703215221037 0.799942559254 0.522652116388} H32 62 1
1 {} {0.660067134224 0.415208480599 0.358999995522} H33 63 1
1 {} {0.687796019777 0.39973022275 0.510658273605} H34 64 1
1 {} {0.541767373667 0.287124630181 0.417941282046} H35 65 1
1 {} {0.575414582962 0.36174627665 0.305492001678} H36 66 1
1 {} {0.541093541278 0.413600201826 0.586463988801} H37 67 1
1 {} {0.561487863284 0.294860855291 0.591664015726} H38 68 1
1 {} {0.620164515694 0.432087750424 0.681686418095} H39 69 1
1 {} {0.640712218289 0.354471411421 0.680344404028} H40 70 1
1 {} {0.642996827274 0.267204544867 0.303174681413} H41 71 1
1 {} {0.627928355654 0.218162336833 0.388577073136} 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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@end
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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
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Length int 1
Name string {{}}
Table string {{}}
Type string atom
UseColor int 0
@end
@data
@end