iterations/neb0_image06_iter46.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_image06
@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 {} {0.217553462374 0.526411744483 0.329344650185} C1 1 1
14 {} {0.271167283788 0.488900763173 0.287445810144} Si1 2 1
14 {} {0.170963397238 0.534939079132 0.248937191987} Si2 3 1
8 {} {0.283772849633 0.519229227792 0.187910561513} O1 4 1
8 {} {0.309586576737 0.512409953701 0.359561277048} O2 5 1
6 {} {0.269793691459 0.39560156515 0.282486266691} C2 6 1
6 {} {0.139542710689 0.455140121712 0.230918563299} C3 7 1
8 {} {0.195498766264 0.562238675595 0.155984789936} O3 8 1
8 {} {0.135518406123 0.594800574167 0.277802618368} O4 9 1
14 {} {0.361773621729 0.539234989329 0.363542060812} Si3 10 1
7 {} {0.394523792407 0.472444885498 0.401672837329} N1 11 1
14 {} {0.444175626474 0.471681294431 0.343796529489} Si4 12 1
14 {} {0.376324291903 0.420419625385 0.489967339267} Si5 13 1
7 {} {0.347372998689 0.458841371204 0.576387909283} N2 14 1
7 {} {0.449981102169 0.563217645076 0.323131330655} N3 15 1
1 {} {0.20621936597 0.498049314733 0.388184510323} H1 16 1
1 {} {0.225909223605 0.577195771898 0.35291535231} H2 17 1
1 {} {0.258765581565 0.542591283837 0.158719324879} H3 18 1
1 {} {0.264445110042 0.372344487872 0.348096183371} H4 19 1
1 {} {0.301478708518 0.376495447687 0.255565496183} H5 20 1
1 {} {0.24300589272 0.379355264484 0.237403984405} H6 21 1
1 {} {0.112902035662 0.461709775387 0.181238234686} H7 22 1
1 {} {0.12381198092 0.438083875991 0.293298233435} H8 23 1
1 {} {0.161343156434 0.414456903869 0.207649235072} H9 24 1
1 {} {0.176498370344 0.584392185151 0.111878661399} H10 25 1
1 {} {0.106776844053 0.581408640446 0.303931588177} H11 26 1
1 {} {0.378111848876 0.558672643337 0.273832288427} H12 27 1
1 {} {0.362366869437 0.597759975367 0.426694972019} H13 28 1
1 {} {0.476250071774 0.433131411828 0.408179636431} H14 29 1
1 {} {0.44915550487 0.437243696937 0.25400135312} H15 30 1
1 {} {0.344675125472 0.369365797866 0.450958618186} H16 31 1
1 {} {0.417058761107 0.387224688382 0.528313286615} H17 32 1
1 {} {0.316489453677 0.47593247793 0.563908241369} H18 33 1
1 {} {0.363374521275 0.49053192014 0.618924357177} H19 34 1
1 {} {0.485950879375 0.56014413603 0.31208811788} H20 35 1
1 {} {0.439425063694 0.584884085517 0.390136820859} H21 36 1
6 {} {0.652108680699 0.642520070323 0.48274470373} C4 37 1
14 {} {0.611077785848 0.578950927201 0.446528948511} Si6 38 1
14 {} {0.642054771471 0.728004085021 0.436186507145} Si7 39 1
8 {} {0.595876846694 0.586721369938 0.338166002179} O5 40 1
8 {} {0.628436658708 0.501103103476 0.4586149282} O6 41 1
6 {} {0.560727369386 0.581991646377 0.515756155209} C5 42 1
6 {} {0.592658347551 0.776188446921 0.481295442384} C6 43 1
8 {} {0.637933140997 0.714847091475 0.325990080778} O7 44 1
8 {} {0.688507273665 0.772301412158 0.451934217023} O8 45 1
14 {} {0.63417650274 0.421648933503 0.431301510825} Si8 46 1
7 {} {0.588052306131 0.371574340187 0.45085855396} N4 47 1
14 {} {0.56860796132 0.320891855326 0.360637873707} Si9 48 1
14 {} {0.562849838634 0.367132544855 0.555023630483} Si10 49 1
7 {} {0.59903332634 0.386142091805 0.642131682133} N5 50 1
7 {} {0.602871437029 0.258793095087 0.321956115862} N6 51 1
1 {} {0.641812668391 0.641778202972 0.554269407011} H22 52 1
1 {} {0.687512017112 0.628116692893 0.473129014733} H23 53 1
1 {} {0.610268708871 0.623969181898 0.305116487643} H24 54 1
1 {} {0.563851111702 0.587014107158 0.590381468205} H25 55 1
1 {} {0.551244130236 0.530234322918 0.490918911791} H26 56 1
1 {} {0.538683768569 0.623563133631 0.488269245733} H27 57 1
1 {} {0.591842230451 0.82681955596 0.452202705419} H28 58 1
1 {} {0.594929543123 0.782197667317 0.554312676358} H29 59 1
1 {} {0.560094498832 0.752785325233 0.466991418777} H30 60 1
1 {} {0.643966365362 0.752435630052 0.287366866792} H31 61 1
1 {} {0.688049189482 0.804504830494 0.498607084235} H32 62 1
1 {} {0.644796181605 0.417503073149 0.333787246542} H33 63 1
1 {} {0.67362247051 0.401508097598 0.486491635658} H34 64 1
1 {} {0.52655439412 0.289475085837 0.394082969435} H35 65 1
1 {} {0.560306873199 0.365080933143 0.280869036544} H36 66 1
1 {} {0.526521290383 0.415856984469 0.566065042514} H37 67 1
1 {} {0.546201766805 0.297521647387 0.567690456017} H38 68 1
1 {} {0.604595691004 0.435741956715 0.658673917851} H39 69 1
1 {} {0.626607118323 0.35628681 0.656913365144} H40 70 1
1 {} {0.627340342249 0.269435006203 0.278220096253} H41 71 1
1 {} {0.612342382607 0.220178511769 0.361514043763} H42 72 1
@end
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Constraints string {a b c A B G}
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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
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@Columns Bond
AsymmetricBond reference AsymmetricBond
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Atom2 reference Atom
CellOffset2 int {{0 0 0}}
Key int 0
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Type string atom
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