iterations/neb0_image09_iter66.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_image09
@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 {} {0.226094709087 0.524301992511 0.347946950361} C1 1 1
14 {} {0.278151598789 0.486445738531 0.307131374266} Si1 2 1
14 {} {0.180854973002 0.533722054216 0.267484548565} Si2 3 1
8 {} {0.293902747852 0.515374713294 0.208621214577} O1 4 1
8 {} {0.310001711419 0.51666772592 0.390207162796} O2 5 1
6 {} {0.281308942077 0.393662607845 0.301795171802} C2 6 1
6 {} {0.151114412555 0.452931916689 0.249709163034} C3 7 1
8 {} {0.206715799838 0.561424958546 0.175497386808} O3 8 1
8 {} {0.145490746252 0.5938147367 0.296818706418} O4 9 1
14 {} {0.363925851923 0.532426190361 0.382790816481} Si3 10 1
7 {} {0.390574811637 0.454444578588 0.397250944012} N1 11 1
14 {} {0.438975793843 0.464797237168 0.317130734696} Si4 12 1
14 {} {0.382907357999 0.41089068207 0.504469566142} Si5 13 1
7 {} {0.359233864987 0.457133208351 0.590448346281} N2 14 1
7 {} {0.423056054438 0.536725421741 0.258539628337} N3 15 1
1 {} {0.217042551309 0.495641297732 0.407733458138} H1 16 1
1 {} {0.237701094552 0.573677533308 0.370869122357} H2 17 1
1 {} {0.270920098319 0.540908524954 0.177067334765} H3 18 1
1 {} {0.276158312913 0.370508870201 0.367453026805} H4 19 1
1 {} {0.313299019588 0.375342713991 0.275282900458} H5 20 1
1 {} {0.255041160664 0.375543039206 0.256360297954} H6 21 1
1 {} {0.124568496882 0.458853750141 0.1997564055} H7 22 1
1 {} {0.135871513646 0.436298276564 0.312742279581} H8 23 1
1 {} {0.173557805069 0.41274266812 0.227171281609} H9 24 1
1 {} {0.188195157006 0.582909583706 0.131110119552} H10 25 1
1 {} {0.118187460269 0.578905443991 0.324525228232} H11 26 1
1 {} {0.369880331871 0.559016898784 0.273118862862} H12 27 1
1 {} {0.376198076368 0.584978246294 0.439692805022} H13 28 1
1 {} {0.479556129314 0.470118252809 0.373202999187} H14 29 1
1 {} {0.439355795677 0.392658748402 0.256761647316} H15 30 1
1 {} {0.352741556761 0.356839407107 0.487400046536} H16 31 1
1 {} {0.42581850899 0.387852701254 0.541348812967} H17 32 1
1 {} {0.327564073574 0.47330567332 0.586800927471} H18 33 1
1 {} {0.37607014889 0.485010454734 0.63529992812} H19 34 1
1 {} {0.437634124655 0.577577606753 0.292912520841} H20 35 1
1 {} {0.357805218268 0.613547494631 0.268059181917} H21 36 1
6 {} {0.664707112685 0.653835849575 0.46536810703} C4 37 1
14 {} {0.619314355427 0.57997287437 0.447713434817} Si6 38 1
14 {} {0.639828353161 0.735688401018 0.415406308152} Si7 39 1
8 {} {0.580179269265 0.597405193085 0.366360057143} O5 40 1
8 {} {0.638520642955 0.499472225822 0.437459261153} O6 41 1
6 {} {0.583332519765 0.57665571562 0.558982280085} C5 42 1
6 {} {0.585704560058 0.773188910216 0.462224883699} C6 43 1
8 {} {0.629846944266 0.720976963029 0.308241165049} O7 44 1
8 {} {0.677255636035 0.79489554086 0.422938390875} O8 45 1
14 {} {0.628479506283 0.421778191384 0.413150989213} Si8 46 1
7 {} {0.577806818665 0.378132933159 0.432071351608} N4 47 1
14 {} {0.557617637144 0.325893828668 0.344452728964} Si9 48 1
14 {} {0.555054637155 0.368569271467 0.540546929754} Si10 49 1
7 {} {0.592259835801 0.384651304999 0.625472803799} N5 50 1
7 {} {0.590934077075 0.261715715176 0.303623596029} N6 51 1
1 {} {0.659550006767 0.656213610244 0.53798192112} H22 52 1
1 {} {0.700616478098 0.658118604773 0.470242044503} H23 53 1
1 {} {0.58813468166 0.620879727162 0.309868207702} H24 54 1
1 {} {0.596460077429 0.617043149135 0.599701203893} H25 55 1
1 {} {0.587991303255 0.533260567907 0.607683134666} H26 56 1
1 {} {0.550288477593 0.574958499334 0.532809504012} H27 57 1
1 {} {0.582931772981 0.823090475351 0.432017564162} H28 58 1
1 {} {0.584416557297 0.782152035358 0.534196351789} H29 59 1
1 {} {0.553738714337 0.749637157767 0.445411639063} H30 60 1
1 {} {0.630878563781 0.756016468304 0.264112842843} H31 61 1
1 {} {0.679677881424 0.817934579198 0.479099423846} H32 62 1
1 {} {0.633396324174 0.414841936737 0.314653056852} H33 63 1
1 {} {0.664538876195 0.391858714349 0.464646005662} H34 64 1
1 {} {0.516046210213 0.291807032427 0.375629329061} H35 65 1
1 {} {0.548225313305 0.367132083039 0.263794807314} H36 66 1
1 {} {0.519202010852 0.417894982282 0.561250747027} H37 67 1
1 {} {0.53601333695 0.298965935299 0.548202941301} H38 68 1
1 {} {0.594374883907 0.433095728336 0.64338508995} H39 69 1
1 {} {0.61979326601 0.359169374901 0.641375442028} H40 70 1
1 {} {0.6152403489 0.271932936118 0.25817702309} H41 71 1
1 {} {0.599844892648 0.221465757244 0.341046459437} 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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Color string {{#65d9f0}}
Criteria string {{}}
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Table string {{}}
Type string atom
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@end
@data
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