iterations/neb0_image08_iter55.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_image08
@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 {} {0.227066593948 0.524649973773 0.347080105618} C1 1 1
14 {} {0.280273279445 0.48720446423 0.305766942891} Si1 2 1
14 {} {0.181593102451 0.533186937866 0.266884047977} Si2 3 1
8 {} {0.294146720577 0.516219473016 0.206172625067} O1 4 1
8 {} {0.313638089289 0.514639733606 0.38421094829} O2 5 1
6 {} {0.280652080503 0.393654729103 0.300279540369} C2 6 1
6 {} {0.150585687564 0.453291537435 0.248874551964} C3 7 1
8 {} {0.206384225128 0.561545488243 0.173940001859} O3 8 1
8 {} {0.145943625251 0.593489886537 0.296738511001} O4 9 1
14 {} {0.364241620463 0.532395574898 0.377668537167} Si3 10 1
7 {} {0.394042480725 0.460314922747 0.407322860277} N1 11 1
14 {} {0.439979950321 0.465539939397 0.333738660145} Si4 12 1
14 {} {0.384500214258 0.412681779927 0.503862091417} Si5 13 1
7 {} {0.358400563181 0.456781292185 0.593049021259} N2 14 1
7 {} {0.423767124237 0.556594249917 0.273831797435} N3 15 1
1 {} {0.217059990238 0.496028401559 0.406208283961} H1 16 1
1 {} {0.237388774072 0.574343684704 0.370619563874} H2 17 1
1 {} {0.269785375845 0.540659521688 0.175891999576} H3 18 1
1 {} {0.275233722162 0.370160718372 0.365951796443} H4 19 1
1 {} {0.312447120683 0.374359986243 0.273532587453} H5 20 1
1 {} {0.253892792853 0.376591936406 0.254837352201} H6 21 1
1 {} {0.124066100687 0.459927854999 0.199017197163} H7 22 1
1 {} {0.135058740612 0.436732897781 0.311489857784} H8 23 1
1 {} {0.172535524372 0.412762580487 0.225942320173} H9 24 1
1 {} {0.187456267613 0.582482262874 0.130140096836} H10 25 1
1 {} {0.117973005411 0.578977852751 0.322094667823} H11 26 1
1 {} {0.376906003348 0.553856950747 0.285758208532} H12 27 1
1 {} {0.37489165535 0.591348147407 0.441866008872} H13 28 1
1 {} {0.484168289034 0.460674906848 0.394046596286} H14 29 1
1 {} {0.448150994289 0.40165385027 0.251467089064} H15 30 1
1 {} {0.354160221619 0.362414876539 0.479356143367} H16 31 1
1 {} {0.425878227816 0.386741306106 0.543716130358} H17 32 1
1 {} {0.327467318243 0.47412399345 0.583881241471} H18 33 1
1 {} {0.374098035425 0.48695227591 0.635983492521} H19 34 1
1 {} {0.458727109382 0.57119155562 0.313129419009} H20 35 1
1 {} {0.386114047481 0.59688972662 0.294052700369} H21 36 1
6 {} {0.658914246082 0.647275631267 0.465484760763} C4 37 1
14 {} {0.61645687833 0.582408382799 0.442825630875} Si6 38 1
14 {} {0.637938518966 0.730955784743 0.418911867385} Si7 39 1
8 {} {0.579801666647 0.594064804236 0.346778020657} O5 40 1
8 {} {0.63063847631 0.503643547913 0.442541090685} O6 41 1
6 {} {0.579283533974 0.579476842911 0.546909669894} C5 42 1
6 {} {0.584246601528 0.77543308584 0.462708423142} C6 43 1
8 {} {0.628685806772 0.719142811193 0.308947442024} O7 44 1
8 {} {0.679406458542 0.787652776507 0.42647050598} O8 45 1
14 {} {0.626447633575 0.421442288074 0.411311595777} Si8 46 1
7 {} {0.578492390902 0.377169766832 0.435536292117} N4 47 1
14 {} {0.556483333723 0.324211528225 0.341378485981} Si9 48 1
14 {} {0.554386225304 0.366875107169 0.539575420006} Si10 49 1
7 {} {0.58904124353 0.385256922807 0.622459714734} N5 50 1
7 {} {0.592054596221 0.259585199323 0.303504958645} N6 51 1
1 {} {0.647769502307 0.650142550127 0.536126180346} H22 52 1
1 {} {0.696101033155 0.649452916537 0.468875948344} H23 53 1
1 {} {0.592170658 0.622335902203 0.299240199181} H24 54 1
1 {} {0.585770017127 0.613105346421 0.613008746312} H25 55 1
1 {} {0.581758054155 0.52039807137 0.567711732212} H26 56 1
1 {} {0.539198383465 0.598063183339 0.503381829836} H27 57 1
1 {} {0.581787496274 0.826457381861 0.433640455376} H28 58 1
1 {} {0.584347898966 0.783586605669 0.53600926973} H29 59 1
1 {} {0.551324262067 0.752793202642 0.447511132189} H30 60 1
1 {} {0.631962500999 0.755542008051 0.265407339908} H31 61 1
1 {} {0.679073646388 0.813637987016 0.482889507236} H32 62 1
1 {} {0.633759424716 0.416397287283 0.317154452389} H33 63 1
1 {} {0.664095706161 0.397130799192 0.468082901281} H34 64 1
1 {} {0.515989912263 0.291217834446 0.376256681145} H35 65 1
1 {} {0.548944895297 0.36601241107 0.265838946833} H36 66 1
1 {} {0.517734171479 0.418498301835 0.557855058085} H37 67 1
1 {} {0.535561229567 0.298817996511 0.549859608549} H38 68 1
1 {} {0.594323656738 0.436422578584 0.642888751045} H39 69 1
1 {} {0.619050438998 0.358219833207 0.641942241458} H40 70 1
1 {} {0.61560165827 0.271889261923 0.259590134261} H41 71 1
1 {} {0.600401051708 0.22152172784 0.342790007789} H42 72 1
@end
@Columns Cell
Constraints string {a b c A B G}
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Parameters double {{10.0 10.0 10.0 90.0 90.0 90.0}}
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RotationMatrix double {{{1.0 0.0 0.0} {0.0 1.0 0.0} {0.0 0.0 1.0}}}
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@Columns Bond
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Atom1 reference Atom
Atom2 reference Atom
CellOffset2 int {{0 0 0}}
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Type string atom
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