iterations/neb0_image03_iter70.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 {} {0.208250156959 0.528132335476 0.313719508172} C1 1 1
14 {} {0.261721699394 0.490369837826 0.27192046085} Si1 2 1
14 {} {0.161391862459 0.536638519716 0.233145894232} Si2 3 1
8 {} {0.273967830545 0.521308531463 0.172702218034} O1 4 1
8 {} {0.301908634175 0.511794621541 0.34224069854} O2 5 1
6 {} {0.259528594167 0.397264872414 0.266338860896} C2 6 1
6 {} {0.129515852695 0.457232964265 0.215258160018} C3 7 1
8 {} {0.185662412449 0.562884431872 0.138829732089} O3 8 1
8 {} {0.126241850877 0.597530020784 0.26172342421} O4 9 1
14 {} {0.353162068539 0.54082856781 0.348845466102} Si3 10 1
7 {} {0.387720227827 0.477454915827 0.390236445792} N1 11 1
14 {} {0.441544443808 0.475060682369 0.34646991811} Si4 12 1
14 {} {0.36755979653 0.422888588893 0.47306335392} Si5 13 1
7 {} {0.338234230516 0.460634969149 0.558281255766} N2 14 1
7 {} {0.462034560839 0.555846448239 0.349590698808} N3 15 1
1 {} {0.196528434267 0.499997352466 0.372543390618} H1 16 1
1 {} {0.21612760566 0.579088641854 0.337317239422} H2 17 1
1 {} {0.24890849887 0.54375016969 0.14328521045} H3 18 1
1 {} {0.254081562682 0.374105065076 0.331900245279} H4 19 1
1 {} {0.291113225527 0.377910198709 0.239493751879} H5 20 1
1 {} {0.23270975475 0.380809222627 0.221270460688} H6 21 1
1 {} {0.103103099689 0.463935550282 0.165021255162} H7 22 1
1 {} {0.113702844038 0.439951307381 0.277420778471} H8 23 1
1 {} {0.151533809462 0.416878995753 0.191849526599} H9 24 1
1 {} {0.166939959703 0.586047946989 0.0960325570658} H10 25 1
1 {} {0.0977069791141 0.584648917541 0.286645813869} H11 26 1
1 {} {0.369998003306 0.561479853064 0.259494957205} H12 27 1
1 {} {0.351857739624 0.599085996376 0.410740840184} H13 28 1
1 {} {0.466493124842 0.423838015328 0.399714385734} H14 29 1
1 {} {0.443284594303 0.455622727176 0.250439550466} H15 30 1
1 {} {0.336266778199 0.373941040354 0.432517154431} H16 31 1
1 {} {0.40706722091 0.388913652142 0.511867440689} H17 32 1
1 {} {0.306587408998 0.476869919781 0.546574490858} H18 33 1
1 {} {0.353872264631 0.491726958016 0.60175251241} H19 34 1
1 {} {0.487217214417 0.568994673603 0.307522598309} H20 35 1
1 {} {0.465775345158 0.578930005259 0.409643961832} H21 36 1
6 {} {0.653643412103 0.638665074552 0.498393796733} C4 37 1
14 {} {0.613966055774 0.574312935064 0.452490662666} Si6 38 1
14 {} {0.650631414632 0.725052274234 0.453213791669} Si7 39 1
8 {} {0.60886558704 0.583003729673 0.342998571585} O5 40 1
8 {} {0.634037370488 0.499771806966 0.475115666265} O6 41 1
6 {} {0.55751630607 0.579832673179 0.504359711583} C5 42 1
6 {} {0.602626748711 0.775070773869 0.497559622156} C6 43 1
8 {} {0.647158487811 0.713375725799 0.342754538244} O7 44 1
8 {} {0.697848122938 0.767197971091 0.469367975928} O8 45 1
14 {} {0.643570656937 0.421594800068 0.448074796869} Si8 46 1
7 {} {0.5978199709 0.369162826159 0.46424388933} N4 47 1
14 {} {0.578087753415 0.320633042513 0.377212917771} Si9 48 1
14 {} {0.573462778562 0.365537468449 0.573031190384} Si10 49 1
7 {} {0.608374250305 0.384813741677 0.657339606275} N5 50 1
7 {} {0.612407162219 0.256986769854 0.338021589692} N6 51 1
1 {} {0.649324877025 0.639927667199 0.571427894119} H22 52 1
1 {} {0.68788635871 0.620560786799 0.485971295524} H23 53 1
1 {} {0.622326445943 0.623997435755 0.319310473322} H24 54 1
1 {} {0.558003529512 0.571952258782 0.576981240759} H25 55 1
1 {} {0.536637790665 0.540578695899 0.47443863792} H26 56 1
1 {} {0.541858032204 0.628415476359 0.490737852123} H27 57 1
1 {} {0.601626945685 0.825559732727 0.468365982941} H28 58 1
1 {} {0.604848097483 0.78068065823 0.570483137496} H29 59 1
1 {} {0.570529691705 0.750857495515 0.482951887495} H30 60 1
1 {} {0.654086094502 0.750966179701 0.304421977818} H31 61 1
1 {} {0.697936484379 0.802002101833 0.514561513176} H32 62 1
1 {} {0.654675750508 0.416226248794 0.350644663965} H33 63 1
1 {} {0.682568613999 0.400867817255 0.502368066124} H34 64 1
1 {} {0.536344281313 0.288931411446 0.410345067892} H35 65 1
1 {} {0.569915184086 0.363612433248 0.29740545351} H36 66 1
1 {} {0.53520309344 0.413676746152 0.579188253073} H37 67 1
1 {} {0.556405512976 0.295334030006 0.583698303204} H38 68 1
1 {} {0.614294184886 0.432944203501 0.673506787} H39 69 1
1 {} {0.63519586031 0.355964598078 0.671885997176} H40 70 1
1 {} {0.636992146846 0.268272636536 0.293451891366} H41 71 1
1 {} {0.621683278287 0.218565935251 0.378069161794} 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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@data
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Color string {{#65d9f0}}
Criteria string {{}}
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Name string {{}}
Table string {{}}
Type string atom
UseColor int 0
@end
@data
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