iterations/neb0_image03_iter29.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_image03
@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 {} {0.207750672853 0.52822052167 0.31404197331} C1 1 1
14 {} {0.261638883068 0.491160463188 0.272192445129} Si1 2 1
14 {} {0.161058371119 0.536699457294 0.23307850177} Si2 3 1
8 {} {0.274173068517 0.524046285736 0.174217542659} O1 4 1
8 {} {0.301629170739 0.511509132392 0.343075968647} O2 5 1
6 {} {0.259628552133 0.397988385286 0.265336407247} C2 6 1
6 {} {0.129458694994 0.457030484957 0.215287655672} C3 7 1
8 {} {0.185526897601 0.562552549434 0.138777416986} O3 8 1
8 {} {0.12573720751 0.597833569022 0.260168627796} O4 9 1
14 {} {0.353109851551 0.54047142776 0.34841271132} Si3 10 1
7 {} {0.387820768383 0.477517661877 0.39004592003} N1 11 1
14 {} {0.442152487986 0.475885293371 0.348727464536} Si4 12 1
14 {} {0.367441518198 0.423319609704 0.472798579762} Si5 13 1
7 {} {0.338290737121 0.46108474638 0.558196454277} N2 14 1
7 {} {0.463861216923 0.555801101687 0.354475061296} N3 15 1
1 {} {0.196096839348 0.499647619895 0.372518626538} H1 16 1
1 {} {0.215580225242 0.579086530736 0.338122789468} H2 17 1
1 {} {0.248703718724 0.544463988355 0.143611205558} H3 18 1
1 {} {0.254459469083 0.374962249007 0.331154297603} H4 19 1
1 {} {0.29135137341 0.378987292614 0.238540051222} H5 20 1
1 {} {0.232856158989 0.380999588475 0.220559370854} H6 21 1
1 {} {0.102947833789 0.463272681043 0.165231714204} H7 22 1
1 {} {0.113897690931 0.439340068046 0.277476719508} H8 23 1
1 {} {0.151830590084 0.417168055465 0.191703626966} H9 24 1
1 {} {0.166998769774 0.58567517143 0.0956393988994} H10 25 1
1 {} {0.0973256181198 0.585428832435 0.286092766251} H11 26 1
1 {} {0.369536941352 0.560528873471 0.2585482707} H12 27 1
1 {} {0.351954917297 0.599351031467 0.409523338252} H13 28 1
1 {} {0.466283285875 0.423586684462 0.401494246472} H14 29 1
1 {} {0.444300893375 0.458342076016 0.251946173929} H15 30 1
1 {} {0.336004564726 0.374169005444 0.432418231049} H16 31 1
1 {} {0.406942084739 0.389051689587 0.511954823634} H17 32 1
1 {} {0.306684655563 0.477574944203 0.547115031054} H18 33 1
1 {} {0.35427737879 0.491572185328 0.602088309521} H19 34 1
1 {} {0.487111865586 0.570422063357 0.309015942435} H20 35 1
1 {} {0.469498399619 0.57790203865 0.414545195767} H21 36 1
6 {} {0.652609681862 0.637706310404 0.498584860346} C4 37 1
14 {} {0.613149808592 0.573866159625 0.450899092424} Si6 38 1
14 {} {0.650188016474 0.724329017942 0.453714661277} Si7 39 1
8 {} {0.610480567358 0.582164366705 0.341245759921} O5 40 1
8 {} {0.63288967163 0.499111989035 0.475003583677} O6 41 1
6 {} {0.556184123535 0.579921633326 0.500452523812} C5 42 1
6 {} {0.602564617135 0.774729681142 0.498446216031} C6 43 1
8 {} {0.646077414252 0.71341534525 0.343216783527} O7 44 1
8 {} {0.697777842989 0.765706516694 0.469434228799} O8 45 1
14 {} {0.643336872741 0.421177411909 0.447151649799} Si8 46 1
7 {} {0.59800800589 0.369018834003 0.465397370126} N4 47 1
14 {} {0.578419111571 0.319717154259 0.376674134038} Si9 48 1
14 {} {0.57321358463 0.365554955128 0.571510282174} Si10 49 1
7 {} {0.608505957374 0.384416991747 0.658456841456} N5 50 1
7 {} {0.613347268588 0.257003437302 0.339238230082} N6 51 1
1 {} {0.648400702556 0.639144475851 0.571646116534} H22 52 1
1 {} {0.686680873968 0.618988232053 0.486118181221} H23 53 1
1 {} {0.622979440443 0.624328671048 0.319194397571} H24 54 1
1 {} {0.556225312601 0.570180467123 0.572624513755} H25 55 1
1 {} {0.53441438981 0.542637832373 0.468612749865} H26 56 1
1 {} {0.541582368587 0.629734659864 0.48915729673} H27 57 1
1 {} {0.601792318059 0.825151972955 0.469058212794} H28 58 1
1 {} {0.60461465843 0.780273773592 0.571387576313} H29 59 1
1 {} {0.570483405292 0.750582473726 0.483318828838} H30 60 1
1 {} {0.653888465945 0.750889313882 0.305233877167} H31 61 1
1 {} {0.698084664093 0.800736450341 0.514073003236} H32 62 1
1 {} {0.654825982613 0.416122353621 0.350443423573} H33 63 1
1 {} {0.682526479179 0.400811966497 0.501988133324} H34 64 1
1 {} {0.536622298713 0.287850578641 0.40962582994} H35 65 1
1 {} {0.570230648349 0.362643608266 0.297202153587} H36 66 1
1 {} {0.536038564736 0.414928155923 0.578158500854} H37 67 1
1 {} {0.556157821992 0.296086905804 0.583513778388} H38 68 1
1 {} {0.615041375281 0.433069073636 0.673599241511} H39 69 1
1 {} {0.63557465417 0.355301598642 0.671875423717} H40 70 1
1 {} {0.637958528207 0.268130684377 0.295018001447} H41 71 1
1 {} {0.622880997017 0.219216496144 0.380399792827} 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
IgtJ int 0
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Length int 1
Name string {{}}
Table string {{}}
Type string atom
UseColor int 0
@end
@data
@end