iterations/neb0_image08_iter43.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 {} {0.225085423295 0.525104738838 0.342246811541} C1 1 1
14 {} {0.278435254695 0.48773671783 0.300384310586} Si1 2 1
14 {} {0.178806657272 0.53355710992 0.261425221527} Si2 3 1
8 {} {0.291306040564 0.518902426931 0.201679447923} O1 4 1
8 {} {0.316333820533 0.511426377982 0.373335180972} O2 5 1
6 {} {0.277320742697 0.394504095853 0.294283150597} C2 6 1
6 {} {0.147180773224 0.453911415622 0.243724826547} C3 7 1
8 {} {0.203358720777 0.560994885842 0.168018561194} O3 8 1
8 {} {0.143317747432 0.593612044801 0.289975399383} O4 9 1
14 {} {0.368498936685 0.537343665045 0.374279207458} Si3 10 1
7 {} {0.397925268305 0.467755340894 0.413956549814} N1 11 1
14 {} {0.443553464344 0.462221881561 0.34148777044} Si4 12 1
14 {} {0.383054297214 0.418152028754 0.503465869575} Si5 13 1
7 {} {0.354917089438 0.457126164194 0.589839589173} N2 14 1
7 {} {0.430074424549 0.566053857408 0.297958957961} N3 15 1
1 {} {0.21376671792 0.496473232551 0.400893369344} H1 16 1
1 {} {0.233668489619 0.575833025364 0.366134782989} H2 17 1
1 {} {0.26641986287 0.541244275663 0.171371528681} H3 18 1
1 {} {0.271988284068 0.371141915425 0.359663092101} H4 19 1
1 {} {0.308932014105 0.375133735993 0.267645413565} H5 20 1
1 {} {0.250550480113 0.377890544274 0.249440818077} H6 21 1
1 {} {0.120655052089 0.460456770118 0.193827432561} H7 22 1
1 {} {0.131515580762 0.436651123963 0.3061413113} H8 23 1
1 {} {0.169242639835 0.413582263925 0.220438287289} H9 24 1
1 {} {0.184191316427 0.582761628787 0.124302371841} H10 25 1
1 {} {0.114815268611 0.580869772673 0.315540306205} H11 26 1
1 {} {0.38394577361 0.556295538345 0.285059518538} H12 27 1
1 {} {0.370342380866 0.595641655354 0.438123573314} H13 28 1
1 {} {0.482886928801 0.439601119671 0.413955400835} H14 29 1
1 {} {0.455843739088 0.427530047907 0.257530175916} H15 30 1
1 {} {0.351899864719 0.366821835432 0.464106354883} H16 31 1
1 {} {0.424563934365 0.385882746657 0.539943866982} H17 32 1
1 {} {0.324050685858 0.47489177766 0.576616692445} H18 33 1
1 {} {0.371079708164 0.488803283955 0.631489712294} H19 34 1
1 {} {0.481663832922 0.560010637519 0.316257183274} H20 35 1
1 {} {0.40940049277 0.589340120428 0.359159062422} H21 36 1
6 {} {0.650576185036 0.645796649893 0.470491448919} C4 37 1
14 {} {0.613323886062 0.583602856867 0.439724878625} Si6 38 1
14 {} {0.63566311785 0.730129511137 0.423634926302} Si7 39 1
8 {} {0.586987524984 0.589275060015 0.334822452828} O5 40 1
8 {} {0.622386023503 0.50166706584 0.445587386899} O6 41 1
6 {} {0.569875155603 0.591161020107 0.530248298154} C5 42 1
6 {} {0.585467504611 0.777137727969 0.469364346241} C6 43 1
8 {} {0.629724385351 0.716594702246 0.313937093391} O7 44 1
8 {} {0.681800026098 0.775186716115 0.437956185483} O8 45 1
14 {} {0.627048200418 0.422773916133 0.419835032332} Si8 46 1
7 {} {0.580263767129 0.371792556577 0.435903451314} N4 47 1
14 {} {0.561044859434 0.322689137302 0.349432622178} Si9 48 1
14 {} {0.55637269751 0.368114396289 0.545670931423} Si10 49 1
7 {} {0.592251692141 0.386745380333 0.628444205487} N5 50 1
7 {} {0.595146858578 0.259033837277 0.309015334491} N6 51 1
1 {} {0.635717800826 0.643113916835 0.540171553116} H22 52 1
1 {} {0.685654305295 0.632540820839 0.462757517883} H23 53 1
1 {} {0.600849094173 0.624289180939 0.294531324626} H24 54 1
1 {} {0.565554411935 0.595429815341 0.606417954896} H25 55 1
1 {} {0.578601104312 0.521038389027 0.510570511696} H26 56 1
1 {} {0.537330567089 0.617163002359 0.483689426745} H27 57 1
1 {} {0.584365108903 0.827823514418 0.439832605548} H28 58 1
1 {} {0.587148827336 0.783515298397 0.542303908504} H29 59 1
1 {} {0.55298590886 0.753903372361 0.454305085676} H30 60 1
1 {} {0.635872572299 0.753910070801 0.274659922229} H31 61 1
1 {} {0.680993856144 0.806904410573 0.486269067957} H32 62 1
1 {} {0.637213468893 0.41850277058 0.320782292671} H33 63 1
1 {} {0.666035071744 0.402533025567 0.474193240055} H34 64 1
1 {} {0.519042563399 0.290740273385 0.381598239003} H35 65 1
1 {} {0.55244692739 0.366040223147 0.269577488087} H36 66 1
1 {} {0.519985577757 0.418115019435 0.558323372312} H37 67 1
1 {} {0.538379416571 0.298255003951 0.555281072127} H38 68 1
1 {} {0.597122324331 0.435424975895 0.645862803897} H39 69 1
1 {} {0.619331253454 0.358223379649 0.645119037236} H40 70 1
1 {} {0.619822421435 0.2711998589 0.265927466416} H41 71 1
1 {} {0.604701676909 0.221676279755 0.349864485626} 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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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
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@data
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Color string {{#65d9f0}}
Criteria string {{}}
DisplayLine int 0
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Name string {{}}
Table string {{}}
Type string atom
UseColor int 0
@end
@data
@end