iterations/neb0_image03_iter14.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 {} {0.207672507902 0.528235489861 0.31402566864} C1 1 1
14 {} {0.26160152041 0.491256146637 0.272242806037} Si1 2 1
14 {} {0.16098820507 0.536723600212 0.233015265067} Si2 3 1
8 {} {0.27418934319 0.524339856907 0.174424752617} O1 4 1
8 {} {0.301611370862 0.511515095886 0.34313623525} O2 5 1
6 {} {0.259635406066 0.398081670042 0.265191884277} C2 6 1
6 {} {0.129438941396 0.457017044632 0.21528180243} C3 7 1
8 {} {0.185504597772 0.562542466669 0.138751271883} O3 8 1
8 {} {0.125656758305 0.597873897702 0.259978144113} O4 9 1
14 {} {0.353090955709 0.540469565748 0.348324042598} Si3 10 1
7 {} {0.38781949775 0.477546618477 0.389914970753} N1 11 1
14 {} {0.442189592336 0.475929842149 0.348920326209} Si4 12 1
14 {} {0.367435272041 0.423344743264 0.472682664248} Si5 13 1
7 {} {0.338302982452 0.461136679526 0.558104477506} N2 14 1
7 {} {0.464088286711 0.555658636682 0.355008811921} N3 15 1
1 {} {0.19607161245 0.49962263741 0.372501952329} H1 16 1
1 {} {0.215523822086 0.579065863394 0.338190203714} H2 17 1
1 {} {0.248676848687 0.54447171332 0.143650029294} H3 18 1
1 {} {0.254485964674 0.375085624922 0.331021659897} H4 19 1
1 {} {0.291354510352 0.379043334167 0.238434357166} H5 20 1
1 {} {0.232867928916 0.380967159853 0.220500314353} H6 21 1
1 {} {0.10292479286 0.463213520658 0.16522644314} H7 22 1
1 {} {0.113902273559 0.439270478255 0.277470282155} H8 23 1
1 {} {0.151849666458 0.417212699147 0.191668953349} H9 24 1
1 {} {0.166993760473 0.58564726693 0.0955703604879} H10 25 1
1 {} {0.0972640659648 0.585515397662 0.286023503687} H11 26 1
1 {} {0.369458087814 0.560429756239 0.258442575637} H12 27 1
1 {} {0.351936202933 0.599295892541 0.409329729035} H13 28 1
1 {} {0.466261526447 0.423610187525 0.401607533418} H14 29 1
1 {} {0.444353738327 0.4586307167 0.252234591344} H15 30 1
1 {} {0.335956832333 0.374181807749 0.43242387197} H16 31 1
1 {} {0.406900963553 0.38908538111 0.511979996812} H17 32 1
1 {} {0.306687564555 0.477633896101 0.54716507914} H18 33 1
1 {} {0.354300833269 0.491547424283 0.602096740373} H19 34 1
1 {} {0.487079191152 0.570629311715 0.309282278905} H20 35 1
1 {} {0.469930329687 0.577874625608 0.414884392198} H21 36 1
6 {} {0.652522072911 0.637586974677 0.498653167982} C4 37 1
14 {} {0.613060690299 0.573767769124 0.450751825891} Si6 38 1
14 {} {0.650173065488 0.724233726444 0.453799317425} Si7 39 1
8 {} {0.610682662623 0.582046481486 0.341065566732} O5 40 1
8 {} {0.632767944981 0.499031264502 0.475030971479} O6 41 1
6 {} {0.556018356333 0.579906764106 0.500002931518} C5 42 1
6 {} {0.602586461074 0.774689347737 0.498523764496} C6 43 1
8 {} {0.645915211734 0.713463984289 0.343304026306} O7 44 1
8 {} {0.697774947112 0.765599314051 0.469469494205} O8 45 1
14 {} {0.643324332725 0.421139879884 0.447135697157} Si8 46 1
7 {} {0.598014062693 0.368955432006 0.46534321816} N4 47 1
14 {} {0.578452180743 0.319681969675 0.376723061858} Si9 48 1
14 {} {0.57329396629 0.365617052054 0.571598414237} Si10 49 1
7 {} {0.608542645101 0.384391472385 0.658679414437} N5 50 1
7 {} {0.613456753815 0.257038280845 0.339412250606} N6 51 1
1 {} {0.648389242189 0.639125880815 0.571733265417} H22 52 1
1 {} {0.686585237452 0.618825532736 0.486194742648} H23 53 1
1 {} {0.623050693431 0.624384757648 0.319257520132} H24 54 1
1 {} {0.556111239824 0.569973215616 0.572114127348} H25 55 1
1 {} {0.534053234414 0.542889034885 0.468160639616} H26 56 1
1 {} {0.54153020567 0.62982965314 0.488999607091} H27 57 1
1 {} {0.601816840418 0.825114978936 0.469116713258} H28 58 1
1 {} {0.604627372272 0.780215155965 0.571469583191} H29 59 1
1 {} {0.570511476117 0.750536268688 0.483326232843} H30 60 1
1 {} {0.653887361887 0.750878913249 0.305339491499} H31 61 1
1 {} {0.698119637632 0.800643215221 0.514077723892} H32 62 1
1 {} {0.654875543363 0.416078209355 0.350385052827} H33 63 1
1 {} {0.682528169464 0.400759757357 0.501939009191} H34 64 1
1 {} {0.536669989331 0.287742538556 0.409596516447} H35 65 1
1 {} {0.57027389966 0.362591491007 0.297152527972} H36 66 1
1 {} {0.53613579616 0.415011213343 0.577994814576} H37 67 1
1 {} {0.55614263224 0.296182358522 0.583472350464} H38 68 1
1 {} {0.615119523801 0.433008475531 0.673636206069} H39 69 1
1 {} {0.635578689142 0.35528771591 0.67182707759} H40 70 1
1 {} {0.638074683009 0.268102287461 0.2951738996} H41 71 1
1 {} {0.623005284393 0.219266517195 0.380639922912} 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
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Name string {{}}
Table string {{}}
Type string atom
UseColor int 0
@end
@data
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