iterations/neb0_image01_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_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 {} {0.202840321879 0.529181678585 0.304756228875} C1 1 1
14 {} {0.256573974404 0.491389132664 0.263109348009} Si1 2 1
14 {} {0.155936713245 0.537456825956 0.224447184101} Si2 3 1
8 {} {0.268718918175 0.523071463049 0.164235271534} O1 4 1
8 {} {0.296953792851 0.511633451726 0.333006002057} O2 5 1
6 {} {0.254165353358 0.398202967494 0.257130730535} C2 6 1
6 {} {0.124045686851 0.458146633449 0.207084634942} C3 7 1
8 {} {0.179961036805 0.563153445538 0.12955393843} O3 8 1
8 {} {0.120856229979 0.598422759472 0.253635748918} O4 9 1
14 {} {0.348153415841 0.541199440096 0.339795475967} Si3 10 1
7 {} {0.383056473056 0.479009661028 0.382140796298} N1 11 1
14 {} {0.437409755387 0.476706155306 0.341195895739} Si4 12 1
14 {} {0.362483210302 0.424340442548 0.464050268151} Si5 13 1
7 {} {0.332861088574 0.46138230589 0.549592434164} N2 14 1
7 {} {0.459992426358 0.555869955484 0.347422247504} N3 15 1
1 {} {0.191055716937 0.501274610916 0.363707193186} H1 16 1
1 {} {0.210747895724 0.580138147223 0.328364998298} H2 17 1
1 {} {0.243563365139 0.545039974964 0.134684716603} H3 18 1
1 {} {0.248858409148 0.375163687394 0.322928447526} H4 19 1
1 {} {0.285832310487 0.378916131759 0.230410734795} H5 20 1
1 {} {0.227363177759 0.381381677149 0.212250381973} H6 21 1
1 {} {0.0976699975826 0.464901584463 0.156940276478} H7 22 1
1 {} {0.108259296784 0.440886415052 0.269210953588} H8 23 1
1 {} {0.145996672183 0.417801590681 0.183522936462} H9 24 1
1 {} {0.161426229209 0.587017604843 0.0872435832317} H10 25 1
1 {} {0.092362475495 0.585330620042 0.278180942387} H11 26 1
1 {} {0.364858112008 0.561888885773 0.250484144942} H12 27 1
1 {} {0.346356518209 0.59996906658 0.400881154041} H13 28 1
1 {} {0.461015660195 0.423456307232 0.392877217282} H14 29 1
1 {} {0.439156704621 0.459676677882 0.244504139213} H15 30 1
1 {} {0.331163967435 0.375091335987 0.423061049496} H16 31 1
1 {} {0.401985498935 0.389778398422 0.5033282528} H17 32 1
1 {} {0.30115804242 0.47738574254 0.537583315412} H18 33 1
1 {} {0.348360757347 0.492716654794 0.593086524669} H19 34 1
1 {} {0.482412108142 0.571199708643 0.301228089942} H20 35 1
1 {} {0.465810435244 0.578640877009 0.40713045927} H21 36 1
6 {} {0.65776879674 0.637690903347 0.507200508396} C4 37 1
14 {} {0.61834272908 0.573162623477 0.460309357947} Si6 38 1
14 {} {0.655429830099 0.724163500202 0.461599991343} Si7 39 1
8 {} {0.615934665074 0.580868499505 0.350644987643} O5 40 1
8 {} {0.638704282513 0.498798904165 0.48489073035} O6 41 1
6 {} {0.561007148535 0.578732803572 0.509124053941} C5 42 1
6 {} {0.607580116872 0.774349012276 0.505870736393} C6 43 1
8 {} {0.65279173121 0.712225266497 0.351221550176} O7 44 1
8 {} {0.702585830004 0.766889464566 0.477295384707} O8 45 1
14 {} {0.64873454146 0.420736407098 0.456648210498} Si8 46 1
7 {} {0.60322999077 0.368618203936 0.473866590968} N4 47 1
14 {} {0.583486332573 0.319665194198 0.385036484292} Si9 48 1
14 {} {0.578429744404 0.363842515885 0.580179662098} Si10 49 1
7 {} {0.613306390855 0.383432078663 0.667651109156} N5 50 1
7 {} {0.618011139035 0.25668511939 0.347482184873} N6 51 1
1 {} {0.654064569964 0.639264581265 0.580355342994} H22 52 1
1 {} {0.691843516145 0.619280337829 0.493772102481} H23 53 1
1 {} {0.628386844684 0.622937221071 0.328072401374} H24 54 1
1 {} {0.560629167018 0.569498335153 0.581455989817} H25 55 1
1 {} {0.539086520477 0.541353994443 0.477737880019} H26 56 1
1 {} {0.546256820023 0.62838578307 0.497319635358} H27 57 1
1 {} {0.606676516042 0.824969215086 0.477182407576} H28 58 1
1 {} {0.610158168498 0.779712864375 0.57876825099} H29 59 1
1 {} {0.5753342421 0.750368325532 0.491941281849} H30 60 1
1 {} {0.659963356309 0.749975807237 0.313156118877} H31 61 1
1 {} {0.702916439234 0.800749145242 0.523640129502} H32 62 1
1 {} {0.660284501291 0.415637431148 0.359912115193} H33 63 1
1 {} {0.687856404106 0.399666653675 0.511467485115} H34 64 1
1 {} {0.541525698019 0.288188471525 0.418273945423} H35 65 1
1 {} {0.575367786248 0.362470033317 0.305588234718} H36 66 1
1 {} {0.540593664466 0.41202293102 0.586881857159} H37 67 1
1 {} {0.56214801698 0.29389608595 0.591339664973} H38 68 1
1 {} {0.619790364273 0.432279893165 0.681089899334} H39 69 1
1 {} {0.640604277987 0.354773918659 0.680779418905} H40 70 1
1 {} {0.642270154139 0.267260010238 0.302157482473} H41 71 1
1 {} {0.627155829398 0.217929627508 0.387129418009} 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
UseColor int 0
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@data
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