iterations/neb0_image07_iter67.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_image07
@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 {} {0.220815557632 0.525795473701 0.336009658468} C1 1 1
14 {} {0.273559554961 0.487941920286 0.293826614245} Si1 2 1
14 {} {0.174579840733 0.534721540727 0.255958847029} Si2 3 1
8 {} {0.287482970611 0.51890070767 0.195612847527} O1 4 1
8 {} {0.309449044276 0.512451629339 0.370271406102} O2 5 1
6 {} {0.273709191298 0.395054118133 0.28885411295} C2 6 1
6 {} {0.143565867335 0.4546234046 0.237838107882} C3 7 1
8 {} {0.199164015382 0.561851106864 0.162085935133} O3 8 1
8 {} {0.138856503241 0.594894481353 0.284604584702} O4 9 1
14 {} {0.361985504902 0.536033714679 0.370032458384} Si3 10 1
7 {} {0.394182124587 0.467450636407 0.404572643612} N1 11 1
14 {} {0.445276698692 0.469405470108 0.346747932932} Si4 12 1
14 {} {0.379333058097 0.417875073632 0.494794732433} Si5 13 1
7 {} {0.3520554025 0.458765480068 0.580122037929} N2 14 1
7 {} {0.453446713554 0.552586616969 0.324061561032} N3 15 1
1 {} {0.210045542515 0.497309802194 0.395095974563} H1 16 1
1 {} {0.230050265365 0.576206254846 0.359850524148} H2 17 1
1 {} {0.262969537707 0.541704120912 0.165289967835} H3 18 1
1 {} {0.268491410986 0.372090663777 0.35457113651} H4 19 1
1 {} {0.305505249548 0.376271051331 0.262276226182} H5 20 1
1 {} {0.247197615291 0.377850758853 0.243937693232} H6 21 1
1 {} {0.116997286912 0.460686041225 0.187766790281} H7 22 1
1 {} {0.128064868697 0.437404123983 0.300517196834} H8 23 1
1 {} {0.165959608354 0.414459463025 0.214776108139} H9 24 1
1 {} {0.180550288574 0.583760669858 0.118638205103} H10 25 1
1 {} {0.110937919811 0.581183127248 0.310632278931} H11 26 1
1 {} {0.375095279399 0.556234777424 0.278244184586} H12 27 1
1 {} {0.367162425888 0.593816905267 0.43108723121} H13 28 1
1 {} {0.480578067425 0.4429780209 0.404027420488} H14 29 1
1 {} {0.448013909008 0.431333730433 0.263078918814} H15 30 1
1 {} {0.348148471541 0.366330613699 0.461913283772} H16 31 1
1 {} {0.420257719132 0.387544476855 0.532655326852} H17 32 1
1 {} {0.320102028682 0.47459547788 0.570469713297} H18 33 1
1 {} {0.3685604604 0.488149307086 0.624453939407} H19 34 1
1 {} {0.482536836546 0.572510879751 0.317961264589} H20 35 1
1 {} {0.435847418856 0.585824025473 0.357225525041} H21 36 1
6 {} {0.651068186595 0.64605246584 0.476672996711} C4 37 1
14 {} {0.610772707523 0.577858936198 0.441213428615} Si6 38 1
14 {} {0.639623363287 0.730267841896 0.429237546427} Si7 39 1
8 {} {0.591065959671 0.588258725476 0.33832122018} O5 40 1
8 {} {0.62922378194 0.500555365896 0.451707660454} O6 41 1
6 {} {0.561106531767 0.581891484246 0.516375145789} C5 42 1
6 {} {0.590073433871 0.775457094354 0.47532273183} C6 43 1
8 {} {0.633637166806 0.716652448346 0.320556084738} O7 44 1
8 {} {0.684139340342 0.777101985958 0.441567126623} O8 45 1
14 {} {0.631915394347 0.421684280504 0.425399577291} Si8 46 1
7 {} {0.584151449571 0.373037423181 0.44145672524} N4 47 1
14 {} {0.564913229622 0.323393380467 0.355394906978} Si9 48 1
14 {} {0.560173743653 0.36820559899 0.550287232194} Si10 49 1
7 {} {0.59607795816 0.386179891127 0.636094461573} N5 50 1
7 {} {0.598586906769 0.259767323329 0.31561082801} N6 51 1
1 {} {0.645422865144 0.646199701192 0.549333507946} H22 52 1
1 {} {0.686244451339 0.633755970522 0.469187862686} H23 53 1
1 {} {0.603967318642 0.624752093273 0.303477585896} H24 54 1
1 {} {0.567865489129 0.592034896851 0.584395187117} H25 55 1
1 {} {0.54837661112 0.531480871562 0.51438295342} H26 56 1
1 {} {0.535922273261 0.614847049106 0.492657632333} H27 57 1
1 {} {0.588749821868 0.825686293203 0.445524925106} H28 58 1
1 {} {0.591099330442 0.782372008205 0.54799881955} H29 59 1
1 {} {0.558057352682 0.751642965727 0.459695346696} H30 60 1
1 {} {0.639206611538 0.75373292897 0.280378899522} H31 61 1
1 {} {0.685010402632 0.808025872472 0.491652010577} H32 62 1
1 {} {0.641041144024 0.416890713973 0.327131137468} H33 63 1
1 {} {0.669921879415 0.39832321711 0.478595806531} H34 64 1
1 {} {0.52288750446 0.290620962786 0.387163264885} H35 65 1
1 {} {0.5559731395 0.365613146892 0.274371236587} H36 66 1
1 {} {0.523220995683 0.41659075447 0.559914378561} H37 67 1
1 {} {0.542660624874 0.298038182579 0.560317608144} H38 68 1
1 {} {0.600936490161 0.434383591239 0.652348039365} H39 69 1
1 {} {0.622989527131 0.358106606428 0.649969465964} H40 70 1
1 {} {0.623296053916 0.270568179311 0.270837182615} H41 71 1
1 {} {0.607764545144 0.220676946544 0.355395063231} 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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Type string atom
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@data
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