iterations/neb0_image01_iter5.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 {} {0.202500343309 0.529187451442 0.305679082079} C1 1 1
14 {} {0.25642831846 0.492195791547 0.26383250429} Si1 2 1
14 {} {0.15581055786 0.537680078262 0.224663853177} Si2 3 1
8 {} {0.269060713473 0.525395161332 0.166066052847} O1 4 1
8 {} {0.296425692777 0.512449546462 0.334820062372} O2 5 1
6 {} {0.254476610137 0.399026244034 0.256812240158} C2 6 1
6 {} {0.124276348881 0.45797729119 0.206923002927} C3 7 1
8 {} {0.180314285986 0.563474925374 0.130382740756} O3 8 1
8 {} {0.120465069783 0.59884137095 0.251573267766} O4 9 1
14 {} {0.347903617628 0.541419979114 0.33986686008} Si3 10 1
7 {} {0.382659637251 0.478490845896 0.381520324011} N1 11 1
14 {} {0.437098875048 0.476932318758 0.340697679586} Si4 12 1
14 {} {0.362271508577 0.424274816447 0.464312685295} Si5 13 1
7 {} {0.333145645766 0.462111015544 0.549732984294} N2 14 1
7 {} {0.459071787724 0.556658661204 0.346853726034} N3 15 1
1 {} {0.190899034367 0.500576217402 0.364147375665} H1 16 1
1 {} {0.210339274283 0.580010137154 0.329851385481} H2 17 1
1 {} {0.243504521443 0.545409917755 0.135323148648} H3 18 1
1 {} {0.249325242305 0.376056389874 0.322672786829} H4 19 1
1 {} {0.286203651075 0.380008901526 0.230032974707} H5 20 1
1 {} {0.227707502483 0.38191500171 0.212123534623} H6 21 1
1 {} {0.0977570504406 0.464141262804 0.156870032004} H7 22 1
1 {} {0.108743542233 0.440207570236 0.269103676792} H8 23 1
1 {} {0.14668835008 0.418163438811 0.183298119578} H9 24 1
1 {} {0.161833774023 0.58659490048 0.0871812934943} H10 25 1
1 {} {0.0920918081631 0.586477953875 0.277646010926} H11 26 1
1 {} {0.36429000393 0.561364978384 0.250010607842} H12 27 1
1 {} {0.346768707672 0.600237162201 0.400948272024} H13 28 1
1 {} {0.46109167007 0.424527244469 0.393278404569} H14 29 1
1 {} {0.439191553552 0.459623495661 0.243902793431} H15 30 1
1 {} {0.330780058666 0.37512736859 0.424065558837} H16 31 1
1 {} {0.401727959981 0.390048300557 0.503630468711} H17 32 1
1 {} {0.301519774543 0.478583228643 0.538801325504} H18 33 1
1 {} {0.34914894709 0.492482791647 0.593738548996} H19 34 1
1 {} {0.481913029833 0.571594464719 0.30087497122} H20 35 1
1 {} {0.464901425225 0.578821916419 0.406826369568} H21 36 1
6 {} {0.65768218932 0.636627317137 0.507012623365} C4 37 1
14 {} {0.618184934034 0.572822094097 0.459101250335} Si6 38 1
14 {} {0.655337005252 0.72328323038 0.462157988497} Si7 39 1
8 {} {0.615933241855 0.581059830026 0.34945588149} O5 40 1
8 {} {0.637899598199 0.498030226711 0.483395723805} O6 41 1
6 {} {0.561082611414 0.578932068658 0.508167420385} C5 42 1
6 {} {0.607744882907 0.773748120694 0.506886285756} C6 43 1
8 {} {0.651033359123 0.712525094388 0.351694635484} O7 44 1
8 {} {0.702921361027 0.764644108506 0.477834409143} O8 45 1
14 {} {0.648508149872 0.420191435441 0.455494807795} Si8 46 1
7 {} {0.603160071074 0.367986790164 0.473624958184} N4 47 1
14 {} {0.583595425267 0.318780278554 0.385109761911} Si9 48 1
14 {} {0.578514260579 0.364683769789 0.580063210057} Si10 49 1
7 {} {0.613700590365 0.383444424193 0.667068246372} N5 50 1
7 {} {0.618656025189 0.256081696564 0.347833926184} N6 51 1
1 {} {0.653551150032 0.638177559663 0.580112808018} H22 52 1
1 {} {0.691741425703 0.617841724424 0.494575454114} H23 53 1
1 {} {0.628225183073 0.623447466031 0.327632191514} H24 54 1
1 {} {0.561252782744 0.56897478015 0.580281075597} H25 55 1
1 {} {0.539007059518 0.541996614924 0.476366867766} H26 56 1
1 {} {0.54666111339 0.628897591976 0.497315505729} H27 57 1
1 {} {0.606991037206 0.824160751361 0.477502924568} H28 58 1
1 {} {0.609802142726 0.779252036744 0.57982820016} H29 59 1
1 {} {0.575674496639 0.749562365788 0.491685193382} H30 60 1
1 {} {0.659055107149 0.749923612105 0.313743759856} H31 61 1
1 {} {0.703290524181 0.799679959336 0.522450143418} H32 62 1
1 {} {0.660048734778 0.415112252959 0.358743658692} H33 63 1
1 {} {0.687690404297 0.399786566541 0.510286601029} H34 64 1
1 {} {0.541845824304 0.286769576586 0.41796343746} H35 65 1
1 {} {0.575452033768 0.361637047078 0.305503598689} H36 66 1
1 {} {0.541309498998 0.414073211873 0.586288693056} H37 67 1
1 {} {0.561294281782 0.295258339109 0.591804610849} H38 68 1
1 {} {0.620289442578 0.432031795159 0.681999555765} H39 69 1
1 {} {0.640728651215 0.354331249546 0.680153697929} H40 70 1
1 {} {0.643274782877 0.267145777861 0.303551829015} H41 71 1
1 {} {0.628202580235 0.21831404955 0.389052465065} 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
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ToCartesians double {{{10.0 0.0 0.0} {0.0 10.0 0.0} {0.0 0.0 10.0}}}
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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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Criteria string {{}}
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Type string atom
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@data
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