iterations/neb0_image08_iter5.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 {} {0.220704624478 0.525846562281 0.3351782438} C1 1 1
14 {} {0.274675418037 0.488841085931 0.293343310992} Si1 2 1
14 {} {0.174031047774 0.534340290565 0.254161345593} Si2 3 1
8 {} {0.287259070813 0.522027600984 0.195553126852} O1 4 1
8 {} {0.314633131681 0.509195559604 0.364275536757} O2 5 1
6 {} {0.272679456137 0.395673389009 0.286288091277} C2 6 1
6 {} {0.142478527257 0.454624376148 0.236420087937} C3 7 1
8 {} {0.19851934813 0.56019254457 0.159875467933} O3 8 1
8 {} {0.138667103807 0.595455587571 0.281042529842} O4 9 1
14 {} {0.36609966955 0.537937898543 0.369422375244} Si3 10 1
7 {} {0.400991522835 0.475172508626 0.410913548843} N1 11 1
14 {} {0.454335867735 0.473029463672 0.369143090549} Si4 12 1
14 {} {0.38032147975 0.421139625442 0.494237965036} Si5 13 1
7 {} {0.351381798999 0.458679551532 0.579148973439} N2 14 1
7 {} {0.474256816696 0.552778636681 0.372399877842} N3 15 1
1 {} {0.209108359239 0.497231781013 0.393634602826} H1 16 1
1 {} {0.228546365579 0.576663013321 0.359339188401} H2 17 1
1 {} {0.261712158185 0.542058323485 0.164805591973} H3 18 1
1 {} {0.267530511611 0.372714982629 0.352158443605} H4 19 1
1 {} {0.304407035428 0.376664898718 0.259521317293} H5 20 1
1 {} {0.245912977172 0.378568867024 0.241602264121} H6 21 1
1 {} {0.11596480172 0.460795540709 0.186352997977} H7 22 1
1 {} {0.126948675489 0.43686062845 0.2985894212} H8 23 1
1 {} {0.164893317908 0.414819178187 0.212783250377} H9 24 1
1 {} {0.180035638206 0.583250710404 0.116659742172} H10 25 1
1 {} {0.110297640797 0.583125962114 0.307133150561} H11 26 1
1 {} {0.382498845835 0.558044277564 0.279492377486} H12 27 1
1 {} {0.364981433478 0.596907012818 0.430428449251} H13 28 1
1 {} {0.479349807588 0.421471840224 0.422672255875} H14 29 1
1 {} {0.457464571117 0.456199251981 0.273353145015} H15 30 1
1 {} {0.349000979615 0.371776293671 0.453512261786} H16 31 1
1 {} {0.419963042021 0.386694261061 0.533053870545} H17 32 1
1 {} {0.319764618835 0.475226239703 0.56826560201} H18 33 1
1 {} {0.367340761068 0.489110247156 0.623168041513} H19 34 1
1 {} {0.499921321315 0.568378106458 0.330244238518} H20 35 1
1 {} {0.480744780767 0.576131291554 0.433577456929} H21 36 1
6 {} {0.639561164984 0.639967953363 0.477419021445} C4 37 1
14 {} {0.600258089628 0.576258906934 0.43042450349} Si6 38 1
14 {} {0.637159169584 0.726635424236 0.43273655267} Si7 39 1
8 {} {0.59751177952 0.584378193327 0.319952737348} O5 40 1
8 {} {0.619641911977 0.501555646652 0.453862898062} O6 41 1
6 {} {0.545210145532 0.582817759749 0.482052011151} C5 42 1
6 {} {0.589547283064 0.777088690376 0.477373293442} C6 43 1
8 {} {0.632801385773 0.715831189668 0.322175998787} O7 44 1
8 {} {0.684728128812 0.767971883539 0.448337016684} O8 45 1
14 {} {0.63022949068 0.423303764362 0.425926861952} Si8 46 1
7 {} {0.585008353161 0.371529826731 0.444571163785} N4 47 1
14 {} {0.565577545724 0.321689117932 0.355486295001} Si9 48 1
14 {} {0.560101773259 0.367979075536 0.549910409348} Si10 49 1
7 {} {0.595632534224 0.386811935936 0.637669487602} N5 50 1
7 {} {0.600353660367 0.25949367933 0.318296566972} N6 51 1
1 {} {0.635325637746 0.641501614872 0.550573157288} H22 52 1
1 {} {0.673565937099 0.621211618423 0.465079123692} H23 53 1
1 {} {0.610024628174 0.626842843685 0.298133394296} H24 54 1
1 {} {0.543367502706 0.572534378284 0.551585288699} H25 55 1
1 {} {0.524019249862 0.544558265057 0.449569252084} H26 56 1
1 {} {0.52870031006 0.632280379138 0.468042920211} H27 57 1
1 {} {0.588782504862 0.827503202736 0.448014145518} H28 58 1
1 {} {0.591595686744 0.782595321558 0.550336059215} H29 59 1
1 {} {0.557463404964 0.752918707898 0.462200799167} H30 60 1
1 {} {0.640842638858 0.753267972669 0.284250007503} H31 61 1
1 {} {0.685085954781 0.803027709177 0.492959567501} H32 62 1
1 {} {0.641847758695 0.418491724583 0.329270565091} H33 63 1
1 {} {0.669489818485 0.403177491392 0.480825461531} H34 64 1
1 {} {0.523633662289 0.290147081249 0.388512105136} H35 65 1
1 {} {0.557229935178 0.365029644545 0.276040190296} H36 66 1
1 {} {0.523191194856 0.417392552679 0.557075496939} H37 67 1
1 {} {0.543095313001 0.298616908479 0.562413657904} H38 68 1
1 {} {0.602082810072 0.435422325398 0.652594608702} H39 69 1
1 {} {0.622568660191 0.357635948357 0.650738443271} H40 70 1
1 {} {0.625043898324 0.270495000587 0.274129420055} H41 71 1
1 {} {0.609976409501 0.221711826863 0.359518399981} 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
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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
IeqJ int 1
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Name string {{}}
Table string {{}}
Type string atom
UseColor int 0
@end
@data
@end