iterations/neb0_image07_iter27.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_image07
@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 {} {0.218459306611 0.5262877884 0.331447187814} C1 1 1
14 {} {0.272359799723 0.48925803029 0.289603220759} Si1 2 1
14 {} {0.171787274694 0.534780019842 0.250522027531} Si2 3 1
8 {} {0.284947516079 0.52211559026 0.191660348843} O1 4 1
8 {} {0.312114280533 0.509852166991 0.360606761224} O2 5 1
6 {} {0.270438766581 0.396064126246 0.282738292146} C2 6 1
6 {} {0.140240933524 0.455045400817 0.232743767623} C3 7 1
8 {} {0.196249430774 0.560808662838 0.15629913795} O3 8 1
8 {} {0.136395920301 0.5958002618 0.277637839909} O4 9 1
14 {} {0.363620828448 0.538633664872 0.365465919187} Si3 10 1
7 {} {0.397750185528 0.47485711009 0.407164876384} N1 11 1
14 {} {0.451406680848 0.473349940388 0.362934924399} Si4 12 1
14 {} {0.377919098458 0.420862813357 0.490681295605} Si5 13 1
7 {} {0.348922341476 0.459107454999 0.576071440063} N2 14 1
7 {} {0.468765243009 0.555845833411 0.362497816356} N3 15 1
1 {} {0.206855539906 0.497671424477 0.389926232617} H1 16 1
1 {} {0.226348357286 0.577110428594 0.355604044467} H2 17 1
1 {} {0.259469889092 0.542487609388 0.1610145864} H3 18 1
1 {} {0.265267538659 0.373025505265 0.348546772478} H4 19 1
1 {} {0.302156462439 0.377028608362 0.255964207028} H5 20 1
1 {} {0.243668372007 0.379035926952 0.238003756389} H6 21 1
1 {} {0.113724622009 0.461258650413 0.182707357746} H7 22 1
1 {} {0.124699202283 0.437356697301 0.294952852887} H8 23 1
1 {} {0.162628709455 0.41519986318 0.209177820702} H9 24 1
1 {} {0.177704081489 0.583751155746 0.112971655863} H10 25 1
1 {} {0.108000596276 0.583351560504 0.303646327243} H11 26 1
1 {} {0.380104459548 0.558385461541 0.275679327821} H12 27 1
1 {} {0.362814385052 0.597349676501 0.426916421072} H13 28 1
1 {} {0.477015737882 0.423347076052 0.41781385264} H14 29 1
1 {} {0.454648123417 0.453703412726 0.266486139677} H15 30 1
1 {} {0.346620061009 0.371889151531 0.450058098665} H16 31 1
1 {} {0.417737642423 0.387110668354 0.529355586451} H17 32 1
1 {} {0.317375837146 0.475694874476 0.564620031032} H18 33 1
1 {} {0.365040103279 0.48967298588 0.619737278873} H19 34 1
1 {} {0.495910580389 0.567041361021 0.324228119304} H20 35 1
1 {} {0.472154329257 0.577120736378 0.423859707238} H21 36 1
6 {} {0.643407308735 0.640434951676 0.481160949893} C4 37 1
14 {} {0.604340914263 0.576671471625 0.435390917971} Si6 38 1
14 {} {0.639554313572 0.726619902364 0.436101705946} Si7 39 1
8 {} {0.599088566081 0.584449232469 0.325629768653} O5 40 1
8 {} {0.622546817927 0.500865760842 0.457440705248} O6 41 1
6 {} {0.548887592877 0.582820554444 0.489648785838} C5 42 1
6 {} {0.59181096708 0.776619548871 0.481070522352} C6 43 1
8 {} {0.635051097132 0.71537827555 0.325756797794} O7 44 1
8 {} {0.687056507591 0.767942161911 0.451809271197} O8 45 1
14 {} {0.632653962929 0.422745820636 0.429587084029} Si8 46 1
7 {} {0.587240403289 0.370979778755 0.448085945698} N4 47 1
14 {} {0.567664057824 0.321556647173 0.359119468593} Si9 48 1
14 {} {0.562527473717 0.367486716244 0.554239896316} Si10 49 1
7 {} {0.5979581615 0.386337112636 0.640834842738} N5 50 1
7 {} {0.602600632544 0.258770159736 0.321613091023} N6 51 1
1 {} {0.637797123337 0.641002479866 0.553859407716} H22 52 1
1 {} {0.677336801722 0.621571911492 0.468955264808} H23 53 1
1 {} {0.611875094752 0.626030206336 0.302016252239} H24 54 1
1 {} {0.548180516704 0.574265559032 0.562076616282} H25 55 1
1 {} {0.530615043059 0.541666608343 0.457778036017} H26 56 1
1 {} {0.532146278637 0.630935626367 0.473814520162} H27 57 1
1 {} {0.591071170442 0.827031712499 0.45163191724} H28 58 1
1 {} {0.593850715774 0.782222540048 0.553993811839} H29 59 1
1 {} {0.559703539974 0.752577244341 0.465889772489} H30 60 1
1 {} {0.64306311135 0.752755822607 0.287803831347} H31 61 1
1 {} {0.687340947288 0.802768534649 0.496599618316} H32 62 1
1 {} {0.644077485975 0.418103072358 0.332966201227} H33 63 1
1 {} {0.671844965932 0.402775897915 0.484611631294} H34 64 1
1 {} {0.525974233152 0.289721048345 0.392224967146} H35 65 1
1 {} {0.559528248787 0.364577365945 0.279842101438} H36 66 1
1 {} {0.525486500058 0.416988796157 0.561408901428} H37 67 1
1 {} {0.545366982606 0.298117464577 0.56608916421} H38 68 1
1 {} {0.604275601832 0.434998097699 0.656333886959} H39 69 1
1 {} {0.624942615231 0.357135503783 0.654529256235} H40 70 1
1 {} {0.627284709949 0.27003102155 0.277620953007} H41 71 1
1 {} {0.612205151417 0.221086638844 0.362927216595} 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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@Columns Bond
AsymmetricBond reference AsymmetricBond
Atom1 reference Atom
Atom2 reference Atom
CellOffset2 int {{0 0 0}}
Key int 0
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Type string atom
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