iterations/neb0_image05_iter52.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_image05
@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 {} {0.213642659696 0.527216866647 0.323051406609} C1 1 1
14 {} {0.267439396912 0.489897054362 0.281683804097} Si1 2 1
14 {} {0.166960401692 0.535460855551 0.242399206252} Si2 3 1
8 {} {0.279970338033 0.521717107807 0.182945433679} O1 4 1
8 {} {0.306985871336 0.511108777675 0.352964058883} O2 5 1
6 {} {0.265485416332 0.396658115171 0.275115037322} C2 6 1
6 {} {0.135439183952 0.455772043796 0.224753777996} C3 7 1
8 {} {0.191193312015 0.561887463016 0.148216178576} O3 8 1
8 {} {0.131549117094 0.596038032382 0.270566718625} O4 9 1
14 {} {0.358571113255 0.539593032254 0.357854856397} Si3 10 1
7 {} {0.392499613716 0.475534734572 0.398485030815} N1 11 1
14 {} {0.445558886283 0.473530241736 0.351781086431} Si4 12 1
14 {} {0.373067279469 0.421830359918 0.482515506354} Si5 13 1
7 {} {0.343942230161 0.459792853815 0.568117141646} N2 14 1
7 {} {0.461387708695 0.557195612436 0.34809281246} N3 15 1
1 {} {0.202076148379 0.498735668233 0.381669762807} H1 16 1
1 {} {0.221681852241 0.578033370292 0.347046989125} H2 17 1
1 {} {0.254874163693 0.543205446133 0.152747296563} H3 18 1
1 {} {0.260197541699 0.373421597048 0.340709932059} H4 19 1
1 {} {0.297151541092 0.377497318066 0.248299524748} H5 20 1
1 {} {0.238699113874 0.379974947189 0.230184593776} H6 21 1
1 {} {0.10891855028 0.462301902346 0.174774157425} H7 22 1
1 {} {0.11979396723 0.438369757797 0.287029061133} H8 23 1
1 {} {0.15758179942 0.41559385083 0.201227971455} H9 24 1
1 {} {0.172430795872 0.584885605257 0.105160126978} H10 25 1
1 {} {0.103135831926 0.583361005014 0.296328602759} H11 26 1
1 {} {0.37487465176 0.559358548782 0.268253222546} H12 27 1
1 {} {0.3578602612 0.598162309142 0.419411082437} H13 28 1
1 {} {0.472173299645 0.42620959421 0.407901430817} H14 29 1
1 {} {0.448611694951 0.451261034822 0.257211565148} H15 30 1
1 {} {0.341568478843 0.372312397979 0.442539031503} H16 31 1
1 {} {0.412835238962 0.387940435147 0.52128537672} H17 32 1
1 {} {0.312443357929 0.476534054616 0.556688267161} H18 33 1
1 {} {0.359881852242 0.490805036362 0.611703207384} H19 34 1
1 {} {0.490279600646 0.566358182623 0.314987342635} H20 35 1
1 {} {0.463034736494 0.579447889678 0.409795308639} H21 36 1
6 {} {0.649636163418 0.639861174932 0.489032227197} C4 37 1
14 {} {0.60988913048 0.576151120327 0.445036100995} Si6 38 1
14 {} {0.644855924234 0.72601476202 0.443680039312} Si7 39 1
8 {} {0.602550695749 0.584405548149 0.336465247427} O5 40 1
8 {} {0.628508892446 0.500419039646 0.465649151772} O6 41 1
6 {} {0.555355779493 0.581951333889 0.502018265068} C5 42 1
6 {} {0.596845448248 0.775925472093 0.488848090726} C6 43 1
8 {} {0.640090358785 0.71477553038 0.333478584162} O7 44 1
8 {} {0.692322085776 0.768211782002 0.458877289862} O8 45 1
14 {} {0.637816854942 0.422216092634 0.438307522566} Si8 46 1
7 {} {0.592119491795 0.369974242418 0.45499614924} N4 47 1
14 {} {0.572670707854 0.321030474514 0.367576085471} Si9 48 1
14 {} {0.567227722353 0.366581097918 0.562105047538} Si10 49 1
7 {} {0.603361930897 0.385732430708 0.648918227438} N5 50 1
7 {} {0.60694163965 0.258001806172 0.328861118429} N6 51 1
1 {} {0.643874242541 0.640677402943 0.561652134476} H22 52 1
1 {} {0.683994802009 0.622488873107 0.477190909495} H23 53 1
1 {} {0.616086515417 0.624593358365 0.310641394224} H24 54 1
1 {} {0.555567675613 0.57582945442 0.574855335473} H25 55 1
1 {} {0.537958887369 0.539213267693 0.472390076387} H26 56 1
1 {} {0.537903798636 0.628419101103 0.48483685645} H27 57 1
1 {} {0.595975107011 0.82639645996 0.459382066657} H28 58 1
1 {} {0.598865875224 0.781628268366 0.561820268004} H29 59 1
1 {} {0.564702183327 0.75187918319 0.473788024998} H30 60 1
1 {} {0.648034528862 0.751817587783 0.294938896266} H31 61 1
1 {} {0.692469875921 0.802411810253 0.504421023391} H32 62 1
1 {} {0.648991084689 0.417323224922 0.340787148228} H33 63 1
1 {} {0.676970547037 0.401910468072 0.492673422125} H34 64 1
1 {} {0.530745278051 0.289059986748 0.400504542188} H35 65 1
1 {} {0.564391866254 0.363958592689 0.287743423665} H36 66 1
1 {} {0.530045597003 0.415587610974 0.569769604568} H37 67 1
1 {} {0.550380430894 0.296897577944 0.57383703638} H38 68 1
1 {} {0.608802214472 0.43378942145 0.664043573129} H39 69 1
1 {} {0.629442597503 0.356562323135 0.66229043904} H40 70 1
1 {} {0.631847326766 0.269065923945 0.284959561422} H41 71 1
1 {} {0.616637556684 0.21953802739 0.369937376949} 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
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Length int 1
Name string {{}}
Table string {{}}
Type string atom
UseColor int 0
@end
@data
@end