iterations/neb0_image01_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_image01
@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 {} {0.202553739249 0.529201227936 0.305615500829} C1 1 1
14 {} {0.256440689501 0.49212023587 0.263758165518} Si1 2 1
14 {} {0.155835731091 0.537652123879 0.224671735723} Si2 3 1
8 {} {0.269006071577 0.525198895751 0.165903461059} O1 4 1
8 {} {0.29646480011 0.51232774493 0.334651329605} O2 5 1
6 {} {0.254454966314 0.398942853039 0.256865572808} C2 6 1
6 {} {0.124257058144 0.457979815882 0.206921172297} C3 7 1
8 {} {0.180287232128 0.563390693834 0.130294121397} O3 8 1
8 {} {0.120508549007 0.598786751052 0.251783771605} O4 9 1
14 {} {0.347922367211 0.541359280764 0.339872872508} Si3 10 1
7 {} {0.3826909437 0.478522586064 0.381633289474} N1 11 1
14 {} {0.437118525419 0.476929906681 0.340744001559} Si4 12 1
14 {} {0.362286811842 0.424277202929 0.464337756286} Si5 13 1
7 {} {0.333108195608 0.462040760714 0.549717276859} N2 14 1
7 {} {0.4591475161 0.556642031755 0.346948369567} N3 15 1
1 {} {0.190882072567 0.500616479586 0.364068749073} H1 16 1
1 {} {0.210373407831 0.580063483731 0.329717001727} H2 17 1
1 {} {0.243509474983 0.545441817985 0.135197455293} H3 18 1
1 {} {0.249295797153 0.375941632016 0.322707235021} H4 19 1
1 {} {0.286180962516 0.379930592275 0.23009803229} H5 20 1
1 {} {0.227671504542 0.381920820233 0.212138027672} H6 21 1
1 {} {0.0977417945266 0.464213433104 0.156863374787} H7 22 1
1 {} {0.108705865529 0.440285560803 0.269115398326} H8 23 1
1 {} {0.146634019886 0.418127907013 0.183313079832} H9 24 1
1 {} {0.16180438509 0.5866296227 0.0872024920806} H10 25 1
1 {} {0.0921072472553 0.586370312846 0.277712732989} H11 26 1
1 {} {0.364337460569 0.561446849186 0.249998573341} H12 27 1
1 {} {0.34675088257 0.600246521367 0.400961777555} H13 28 1
1 {} {0.461081942086 0.424383851588 0.393241732754} H14 29 1
1 {} {0.439184504565 0.459585023423 0.243918769307} H15 30 1
1 {} {0.330826239406 0.375146558219 0.423980767275} H16 31 1
1 {} {0.401758231303 0.390017095426 0.503555405949} H17 32 1
1 {} {0.301484780512 0.478489800276 0.538693356832} H18 33 1
1 {} {0.349084205845 0.49250289787 0.593673651505} H19 34 1
1 {} {0.481963522554 0.571564203474 0.300853561788} H20 35 1
1 {} {0.464980202329 0.578834445928 0.40689436637} H21 36 1
6 {} {0.657683335566 0.63672755411 0.507020312908} C4 37 1
14 {} {0.618211396866 0.572822799366 0.459198029078} Si6 38 1
14 {} {0.655326673337 0.723360310154 0.462089933141} Si7 39 1
8 {} {0.615969896049 0.58104997505 0.349534569202} O5 40 1
8 {} {0.63800983431 0.49810806534 0.4835324102} O6 41 1
6 {} {0.561064563467 0.578910536336 0.508263346958} C5 42 1
6 {} {0.607722061368 0.773792801421 0.506844574253} C6 43 1
8 {} {0.651272736541 0.712456650907 0.351607483129} O7 44 1
8 {} {0.702891331777 0.76485654172 0.477739619743} O8 45 1
14 {} {0.648552692557 0.42022749264 0.455600793228} Si8 46 1
7 {} {0.603173822624 0.368064406662 0.473645353086} N4 47 1
14 {} {0.583593640795 0.318868263039 0.385123752486} Si9 48 1
14 {} {0.578504464094 0.364609741809 0.580124885679} Si10 49 1
7 {} {0.613659197423 0.383421573317 0.667106051556} N5 50 1
7 {} {0.618598828778 0.25613330938 0.347789744182} N6 51 1
1 {} {0.653592890684 0.638238887353 0.580111965354} H22 52 1
1 {} {0.691760488096 0.618011742775 0.494494583053} H23 53 1
1 {} {0.628224317106 0.623419905411 0.327613923696} H24 54 1
1 {} {0.561145950015 0.569030606657 0.580432702332} H25 55 1
1 {} {0.538983087698 0.541949566479 0.476509908393} H26 56 1
1 {} {0.546596813639 0.628847494293 0.497352330987} H27 57 1
1 {} {0.606973902462 0.824224725683 0.477489613257} H28 58 1
1 {} {0.60981531692 0.779305150838 0.579788020628} H29 59 1
1 {} {0.575642271569 0.749642210389 0.491745477343} H30 60 1
1 {} {0.659129485806 0.749948936839 0.313675933914} H31 61 1
1 {} {0.703261174649 0.799773350609 0.522528446564} H32 62 1
1 {} {0.660051854418 0.415146596806 0.358852859217} H33 63 1
1 {} {0.687714834019 0.399773551903 0.510394377179} H34 64 1
1 {} {0.541809940086 0.286878839317 0.417965677775} H35 65 1
1 {} {0.575438608993 0.361672008154 0.30549936328} H36 66 1
1 {} {0.541245507944 0.413903764668 0.586343541745} H37 67 1
1 {} {0.561362693387 0.295150281932 0.591749306087} H38 68 1
1 {} {0.620244040136 0.432037009323 0.681887348924} H39 69 1
1 {} {0.640712386675 0.354384671322 0.680207564703} H40 70 1
1 {} {0.643181976153 0.267163946814 0.303428127637} H41 71 1
1 {} {0.628114142795 0.218258690974 0.38889226474} 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
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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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Color string {{#65d9f0}}
Criteria string {{}}
DisplayLine int 0
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Name string {{}}
Table string {{}}
Type string atom
UseColor int 0
@end
@data
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