iterations/neb0_image05_iter54.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_image05
@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 {} {0.2137394165 0.527200771213 0.323191697317} C1 1 1
14 {} {0.267620166864 0.489897611757 0.281984870162} Si1 2 1
14 {} {0.167079008631 0.535391415826 0.242545687254} Si2 3 1
8 {} {0.280048789093 0.521468411196 0.183072463766} O1 4 1
8 {} {0.306852642357 0.511125861172 0.353026398201} O2 5 1
6 {} {0.265564071234 0.3966356882 0.275302747215} C2 6 1
6 {} {0.135524102126 0.455709771985 0.224896831135} C3 7 1
8 {} {0.19125643586 0.561953553834 0.148338096205} O3 8 1
8 {} {0.131615890972 0.595959465927 0.270883431998} O4 9 1
14 {} {0.358592567783 0.53962624019 0.357839642057} Si3 10 1
7 {} {0.392407198223 0.475306201889 0.398586864452} N1 11 1
14 {} {0.445316884599 0.473396075682 0.351539033291} Si4 12 1
14 {} {0.373079502635 0.421766615035 0.482481043753} Si5 13 1
7 {} {0.344080857019 0.45974877942 0.568213303433} N2 14 1
7 {} {0.460602773551 0.557025868364 0.346787363384} N3 15 1
1 {} {0.202201421462 0.498747254944 0.381771139573} H1 16 1
1 {} {0.22182443529 0.578006251807 0.347102353693} H2 17 1
1 {} {0.255009876371 0.543158070743 0.15284153035} H3 18 1
1 {} {0.260280742774 0.373336190129 0.340897755465} H4 19 1
1 {} {0.297252514922 0.377395892602 0.248517332914} H5 20 1
1 {} {0.238805678623 0.37993901158 0.230396728646} H6 21 1
1 {} {0.109043479388 0.462288283342 0.174947542269} H7 22 1
1 {} {0.11990497559 0.438382152114 0.287178138678} H8 23 1
1 {} {0.157662139427 0.415543468474 0.201404059971} H9 24 1
1 {} {0.172501817651 0.584884927 0.105378233173} H10 25 1
1 {} {0.103242588776 0.583201744499 0.296589857936} H11 26 1
1 {} {0.374834436335 0.55935178658 0.268433301856} H12 27 1
1 {} {0.357987271179 0.598077746662 0.419627706156} H13 28 1
1 {} {0.472316212281 0.426782870791 0.407502761787} H14 29 1
1 {} {0.448426706572 0.450396082053 0.256813878425} H15 30 1
1 {} {0.341687826366 0.372254667052 0.442934676105} H16 31 1
1 {} {0.412927011475 0.387937308269 0.521421636606} H17 32 1
1 {} {0.312526409498 0.476493907828 0.556842684828} H18 33 1
1 {} {0.359950436781 0.49078004006 0.611826997281} H19 34 1
1 {} {0.490038795646 0.566336567006 0.314919587986} H20 35 1
1 {} {0.461684597554 0.579785719454 0.407341472264} H21 36 1
6 {} {0.64986275178 0.639896515923 0.488776482523} C4 37 1
14 {} {0.610147393094 0.576445713315 0.445185492501} Si6 38 1
14 {} {0.644892671185 0.726191523326 0.443569610985} Si7 39 1
8 {} {0.602188251395 0.584573893177 0.336777252007} O5 40 1
8 {} {0.628691968502 0.500396541114 0.465698728235} O6 41 1
6 {} {0.555993986441 0.581685438941 0.503378862806} C5 42 1
6 {} {0.596826559039 0.77591901841 0.488622232598} C6 43 1
8 {} {0.640040341773 0.714803462608 0.333257513379} O7 44 1
8 {} {0.692211022178 0.768487844038 0.458470219818} O8 45 1
14 {} {0.637739252949 0.422115282747 0.437615360139} Si8 46 1
7 {} {0.592191316267 0.370510608172 0.455754015051} N4 47 1
14 {} {0.572410529125 0.320819778246 0.366594101414} Si9 48 1
14 {} {0.567065188486 0.366204624228 0.56137111382} Si10 49 1
7 {} {0.603571009131 0.385935966198 0.649100834583} N5 50 1
7 {} {0.606634340932 0.258132495337 0.328787584268} N6 51 1
1 {} {0.644142599242 0.640874275227 0.561555401371} H22 52 1
1 {} {0.684281463606 0.62294292721 0.477220133356} H23 53 1
1 {} {0.615800545596 0.624512389367 0.310727656828} H24 54 1
1 {} {0.556175442346 0.576377194527 0.575845234865} H25 55 1
1 {} {0.538686907597 0.538772643326 0.474389974822} H26 56 1
1 {} {0.537875469955 0.628284426302 0.48522912783} H27 57 1
1 {} {0.595884310755 0.82639443411 0.459186058025} H28 58 1
1 {} {0.598786960711 0.781676656566 0.561615243046} H29 59 1
1 {} {0.564636491135 0.751911328467 0.47360134735} H30 60 1
1 {} {0.647935964105 0.751859350044 0.294631269415} H31 61 1
1 {} {0.692414606145 0.802601274222 0.50428362267} H32 62 1
1 {} {0.648880037001 0.417343810043 0.340922309512} H33 63 1
1 {} {0.676932990923 0.401807431834 0.492618940696} H34 64 1
1 {} {0.530686577358 0.289148098435 0.400347928589} H35 65 1
1 {} {0.56429829795 0.363903220223 0.287776744344} H36 66 1
1 {} {0.529880369456 0.415634744263 0.569708587649} H37 67 1
1 {} {0.550333603898 0.29698703046 0.573644833878} H38 68 1
1 {} {0.608644272199 0.433570495891 0.663856117925} H39 69 1
1 {} {0.62921235902 0.35675620428 0.662087267195} H40 70 1
1 {} {0.631765865846 0.269112938414 0.284553377334} H41 71 1
1 {} {0.616466416912 0.219421077722 0.369668747093} 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 {{}}
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Name string {{}}
Table string {{}}
Type string atom
UseColor int 0
@end
@data
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