iterations/neb0_image01_iter73.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 {} {0.202788727979 0.52915073925 0.305245378342} C1 1 1
14 {} {0.256445311856 0.491649597272 0.263397508347} Si1 2 1
14 {} {0.155968898627 0.537588726098 0.224662595076} Si2 3 1
8 {} {0.268901264542 0.524193248421 0.165109510661} O1 4 1
8 {} {0.296615322308 0.511986127607 0.333908209725} O2 5 1
6 {} {0.254312498105 0.398487658205 0.256941303228} C2 6 1
6 {} {0.124106744366 0.458043823631 0.206961912307} C3 7 1
8 {} {0.180105621943 0.563403678236 0.129977440111} O3 8 1
8 {} {0.120556321167 0.598601349632 0.252607611719} O4 9 1
14 {} {0.348028097873 0.541431713657 0.339757892895} Si3 10 1
7 {} {0.3828306504 0.478589894749 0.381972471886} N1 11 1
14 {} {0.437256119681 0.476786201278 0.340941261734} Si4 12 1
14 {} {0.362349136408 0.424088857198 0.464444603049} Si5 13 1
7 {} {0.333030535786 0.461761850574 0.549491998116} N2 14 1
7 {} {0.459637778622 0.556376517241 0.347015192405} N3 15 1
1 {} {0.191017056593 0.500865169249 0.363916545393} H1 16 1
1 {} {0.210594736214 0.580151913953 0.328957481385} H2 17 1
1 {} {0.243510605173 0.545108288715 0.13488808318} H3 18 1
1 {} {0.249075225123 0.375638210214 0.322758515822} H4 19 1
1 {} {0.285986360549 0.379353525774 0.230262038051} H5 20 1
1 {} {0.227528171498 0.381623784035 0.212243252214} H6 21 1
1 {} {0.0976207044219 0.46454316047 0.156812664445} H7 22 1
1 {} {0.108462616206 0.440566293465 0.269222549084} H8 23 1
1 {} {0.14635433771 0.417959130774 0.183430453536} H9 24 1
1 {} {0.16161395429 0.586803864567 0.087234111175} H10 25 1
1 {} {0.0922665651054 0.585942391351 0.277869761771} H11 26 1
1 {} {0.364659061269 0.56166500772 0.250106393321} H12 27 1
1 {} {0.346512739001 0.600164082369 0.401020237821} H13 28 1
1 {} {0.461072173177 0.423928905218 0.393185977534} H14 29 1
1 {} {0.439198968777 0.459613882204 0.243893831169} H15 30 1
1 {} {0.331049485802 0.375212166414 0.423582601183} H16 31 1
1 {} {0.40177346826 0.390008762974 0.503410193216} H17 32 1
1 {} {0.301309959004 0.477893760425 0.538162811542} H18 33 1
1 {} {0.348703587356 0.492524818329 0.593274169576} H19 34 1
1 {} {0.482227958299 0.571308327665 0.300898494167} H20 35 1
1 {} {0.465391145869 0.578728483532 0.407359369799} H21 36 1
6 {} {0.657732267338 0.637251581907 0.507113026823} C4 37 1
14 {} {0.618255421984 0.573010999743 0.459775295182} Si6 38 1
14 {} {0.655369234774 0.723770108782 0.461776803872} Si7 39 1
8 {} {0.615895688036 0.581020250678 0.350085859813} O5 40 1
8 {} {0.638292437232 0.4983573915 0.48431909757} O6 41 1
6 {} {0.561065553024 0.57884039 0.50870681847} C5 42 1
6 {} {0.607668087811 0.774108828915 0.506381235412} C6 43 1
8 {} {0.65183814797 0.712396997008 0.351422966383} O7 44 1
8 {} {0.702699390327 0.765718660529 0.477642453992} O8 45 1
14 {} {0.648627064171 0.420410823582 0.45604314543} Si8 46 1
7 {} {0.603217095438 0.3684240438 0.474024544813} N4 47 1
14 {} {0.58352737488 0.319233977261 0.385252572789} Si9 48 1
14 {} {0.57842950007 0.364228179091 0.579769105762} Si10 49 1
7 {} {0.613578633763 0.383512815619 0.667344798044} N5 50 1
7 {} {0.61824256072 0.256372360418 0.347606717296} N6 51 1
1 {} {0.653866490219 0.638808618725 0.58024004336} H22 52 1
1 {} {0.691789351243 0.618517546577 0.494268608773} H23 53 1
1 {} {0.628354370849 0.623187010244 0.327879489112} H24 54 1
1 {} {0.561014977491 0.569267634809 0.580964306034} H25 55 1
1 {} {0.539134336803 0.541633392066 0.477038688704} H26 56 1
1 {} {0.546469028328 0.628632477464 0.497292431624} H27 57 1
1 {} {0.606822980889 0.8246343399 0.477154161968} H28 58 1
1 {} {0.609993952496 0.779521786402 0.579388459031} H29 59 1
1 {} {0.575520808626 0.749938584988 0.491665191199} H30 60 1
1 {} {0.659575449888 0.74993822473 0.313398211632} H31 61 1
1 {} {0.703077523856 0.800270381331 0.52317910717} H32 62 1
1 {} {0.66019766788 0.415473705333 0.359419669215} H33 63 1
1 {} {0.687700491403 0.399795260275 0.510934539423} H34 64 1
1 {} {0.541688474353 0.287582491438 0.418130609189} H35 65 1
1 {} {0.575412718006 0.362223118114 0.305522068733} H36 66 1
1 {} {0.540894724142 0.41295209717 0.586634101464} H37 67 1
1 {} {0.561810670761 0.294502383678 0.591667617689} H38 68 1
1 {} {0.620010911934 0.432053613309 0.681596094447} H39 69 1
1 {} {0.640626699087 0.354636352701 0.680516783762} H40 70 1
1 {} {0.642807096943 0.267238028385 0.302632191123} H41 71 1
1 {} {0.627608772218 0.218094719118 0.388096977739} 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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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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Table string {{}}
Type string atom
UseColor int 0
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@data
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