iterations/neb0_image02_iter12.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_image02
@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 {} {0.205075037801 0.528727040929 0.309831545829} C1 1 1
14 {} {0.259016711238 0.491756744281 0.268064709777} Si1 2 1
14 {} {0.158373897564 0.537210730118 0.228866182484} Si2 3 1
8 {} {0.271627241018 0.524863935649 0.170267436101} O1 4 1
8 {} {0.299018637791 0.511984037126 0.338979623983} O2 5 1
6 {} {0.257057386567 0.398569555254 0.261006966127} C2 6 1
6 {} {0.126850577388 0.457476816719 0.211099470816} C3 7 1
8 {} {0.182874620261 0.562980977144 0.134563676389} O3 8 1
8 {} {0.123048946455 0.598380202144 0.255769650677} O4 9 1
14 {} {0.350503550716 0.540935535133 0.344094511766} Si3 10 1
7 {} {0.385240717049 0.478030274757 0.385705454505} N1 11 1
14 {} {0.439648762795 0.476430468774 0.344816930362} Si4 12 1
14 {} {0.364869619794 0.423844007939 0.468515470484} Si5 13 1
7 {} {0.335715348916 0.461602416097 0.553916602531} N2 14 1
7 {} {0.461629135347 0.556140359937 0.351007742352} N3 15 1
1 {} {0.19348276344 0.50009981136 0.368313427003} H1 16 1
1 {} {0.212935271944 0.579550003769 0.334007659643} H2 17 1
1 {} {0.246096443521 0.544941877518 0.139474842356} H3 18 1
1 {} {0.251903402085 0.375565070562 0.326834476153} H4 19 1
1 {} {0.288771816928 0.379528031577 0.23424554606} H5 20 1
1 {} {0.230285621454 0.381449104388 0.216311170412} H6 21 1
1 {} {0.100336611101 0.463681474548 0.161036126961} H7 22 1
1 {} {0.111315871206 0.439737958126 0.273287192149} H8 23 1
1 {} {0.149269312554 0.417685032132 0.187477334535} H9 24 1
1 {} {0.164398111734 0.586127493641 0.0913604175452} H10 25 1
1 {} {0.0946681311116 0.585990593045 0.281847490406} H11 26 1
1 {} {0.366872998782 0.56090630394 0.254213391513} H12 27 1
1 {} {0.349351561885 0.599772083511 0.405132403747} H13 28 1
1 {} {0.463670708619 0.424050661302 0.397430969188} H14 29 1
1 {} {0.44177369372 0.459127634477 0.248065821067} H15 30 1
1 {} {0.333381201867 0.374669903483 0.428250825649} H16 31 1
1 {} {0.404323464489 0.389560052721 0.507807810667} H17 32 1
1 {} {0.30410376833 0.478101603169 0.542969204223} H18 33 1
1 {} {0.351714373649 0.492020016076 0.597906311184} H19 34 1
1 {} {0.484508039635 0.571119389958 0.305054416414} H20 35 1
1 {} {0.467450742971 0.578348863074 0.410890113083} H21 36 1
6 {} {0.655097977227 0.637089228168 0.502828293739} C4 37 1
14 {} {0.615608572597 0.573258409753 0.454943193203} Si6 38 1
14 {} {0.652733911198 0.723742241604 0.457998151532} Si7 39 1
8 {} {0.613304676668 0.581569514956 0.345300022635} O5 40 1
8 {} {0.635336355126 0.498524457854 0.479212059611} O6 41 1
6 {} {0.558528241609 0.579418721105 0.504054272417} C5 42 1
6 {} {0.605163146121 0.774219639389 0.502728005672} C6 43 1
8 {} {0.648419254375 0.713005560521 0.347513261427} O7 44 1
8 {} {0.700354601544 0.765138108375 0.473622759392} O8 45 1
14 {} {0.645918620363 0.42066120814 0.45130407926} Si8 46 1
7 {} {0.600617755156 0.368474972892 0.469500584664} N4 47 1
14 {} {0.581085470729 0.319211664711 0.380894234923} Si9 48 1
14 {} {0.575884813378 0.365131959366 0.575683626679} Si10 49 1
7 {} {0.611140608863 0.383913806934 0.662801189209} N5 50 1
7 {} {0.61605253328 0.256551227394 0.34358924221} N6 51 1
1 {} {0.650977909836 0.638648910236 0.575903151786} H22 52 1
1 {} {0.689174592967 0.618339597687 0.490380988552} H23 53 1
1 {} {0.625635900717 0.623902307728 0.323458994122} H24 54 1
1 {} {0.558665599431 0.569472399488 0.576202462477} H25 55 1
1 {} {0.536489965941 0.542449461183 0.472242120543} H26 56 1
1 {} {0.544087149703 0.629363648478 0.49315717411} H27 57 1
1 {} {0.604407583391 0.824646657076 0.473306616484} H28 58 1
1 {} {0.607214841372 0.779740667551 0.575667865372} H29 59 1
1 {} {0.573101176919 0.750056935661 0.487513907842} H30 60 1
1 {} {0.656472368971 0.750386438529 0.309558696635} H31 61 1
1 {} {0.700707650118 0.80016332488 0.518263491033} H32 62 1
1 {} {0.657464198133 0.41559058979 0.354564405944} H33 63 1
1 {} {0.685109537669 0.40027881576 0.506125087323} H34 64 1
1 {} {0.539276481613 0.2872825928 0.413785899013} H35 65 1
1 {} {0.57287444067 0.362118930308 0.301348381808} H36 66 1
1 {} {0.53872994229 0.414529784077 0.58218664146} H37 67 1
1 {} {0.558733036281 0.295707700544 0.587673201197} H38 68 1
1 {} {0.617706934367 0.432542843633 0.677844092435} H39 69 1
1 {} {0.638172340736 0.354796540645 0.676023339533} H40 70 1
1 {} {0.640665760548 0.267620985131 0.299374785279} H41 71 1
1 {} {0.625599804771 0.218787026872 0.384830921505} 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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Color string {{#65d9f0}}
Criteria string {{}}
DisplayLine int 0
IeqJ int 1
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Name string {{}}
Table string {{}}
Type string atom
UseColor int 0
@end
@data
@end