iterations/neb0_image08_iter76.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 {} {0.219334818398 0.525630986629 0.334249074936} C1 1 1
14 {} {0.272978967467 0.48801786213 0.293339965344} Si1 2 1
14 {} {0.173157481487 0.534628171488 0.253448708041} Si2 3 1
8 {} {0.286363312425 0.52234623648 0.196637678824} O1 4 1
8 {} {0.313872429004 0.505978712048 0.367579054317} O2 5 1
6 {} {0.271837600419 0.39572997721 0.28508048032} C2 6 1
6 {} {0.141435391518 0.454730658752 0.235340285782} C3 7 1
8 {} {0.197525756528 0.560251135974 0.158052571744} O3 8 1
8 {} {0.137057096603 0.595459390215 0.27857552558} O4 9 1
14 {} {0.365363790982 0.54193843359 0.371930120119} Si3 10 1
7 {} {0.400749986018 0.475573182328 0.413100945032} N1 11 1
14 {} {0.456706018453 0.479884575091 0.364463864765} Si4 12 1
14 {} {0.378445381379 0.420017073991 0.497882676919} Si5 13 1
7 {} {0.34969895215 0.462427669869 0.580187193641} N2 14 1
7 {} {0.467319344469 0.56836818923 0.376067728487} N3 15 1
1 {} {0.207729588648 0.497028660578 0.393022012123} H1 16 1
1 {} {0.227345008515 0.576871090232 0.358045255768} H2 17 1
1 {} {0.261162737763 0.542362156338 0.164341944697} H3 18 1
1 {} {0.267069075039 0.373226639587 0.350911751472} H4 19 1
1 {} {0.303742672587 0.377654925625 0.258891198521} H5 20 1
1 {} {0.245646438224 0.378142613822 0.240995783506} H6 21 1
1 {} {0.114857106704 0.460074534389 0.1848499753} H7 22 1
1 {} {0.126155941729 0.436442503121 0.29771236669} H8 23 1
1 {} {0.164542201947 0.415500728913 0.211842917885} H9 24 1
1 {} {0.179637654922 0.583475181957 0.115407968081} H10 25 1
1 {} {0.109298052819 0.584175349937 0.306456543849} H11 26 1
1 {} {0.370517374638 0.555814408474 0.279477435955} H12 27 1
1 {} {0.363633011739 0.59526710525 0.42912137389} H13 28 1
1 {} {0.477231164313 0.417778993621 0.420813738668} H14 29 1
1 {} {0.456616472345 0.471297105346 0.279529744987} H15 30 1
1 {} {0.347563057489 0.370087212187 0.449126693643} H16 31 1
1 {} {0.421508717662 0.387234217642 0.529118949772} H17 32 1
1 {} {0.317485656068 0.474096819174 0.564675970933} H18 33 1
1 {} {0.369449001088 0.488689943363 0.621659595651} H19 34 1
1 {} {0.510995181676 0.567779438298 0.326029758555} H20 35 1
1 {} {0.492088038131 0.548380299546 0.428555588188} H21 36 1
6 {} {0.636223918514 0.653551745944 0.48038472602} C4 37 1
14 {} {0.603725027781 0.577923623984 0.438097311361} Si6 38 1
14 {} {0.633558141608 0.733870291648 0.430018500065} Si7 39 1
8 {} {0.600988087323 0.58344691418 0.321996617178} O5 40 1
8 {} {0.617630473677 0.498834731492 0.447265201823} O6 41 1
6 {} {0.543773781649 0.584809647979 0.486535493882} C5 42 1
6 {} {0.590567512502 0.776612075699 0.479181844961} C6 43 1
8 {} {0.634433005111 0.712362607708 0.324033268016} O7 44 1
8 {} {0.682479395841 0.760174562442 0.450266487669} O8 45 1
14 {} {0.630972682658 0.417782611526 0.42755229558} Si8 46 1
7 {} {0.583953371113 0.369517569005 0.442719700746} N4 47 1
14 {} {0.56761690924 0.323540896048 0.359769556958} Si9 48 1
14 {} {0.561218360441 0.370277655895 0.553769578443} Si10 49 1
7 {} {0.596510663215 0.3876253544 0.638708997781} N5 50 1
7 {} {0.60072715568 0.260246659808 0.319683624931} N6 51 1
1 {} {0.630959170118 0.640300326451 0.553137636697} H22 52 1
1 {} {0.667938353482 0.610364076756 0.451661654971} H23 53 1
1 {} {0.612486939004 0.627713869472 0.300274838526} H24 54 1
1 {} {0.537857273721 0.568748832434 0.554877869039} H25 55 1
1 {} {0.536960010047 0.546913392468 0.437954340601} H26 56 1
1 {} {0.532437216452 0.638792872702 0.473757090301} H27 57 1
1 {} {0.59114630141 0.825149999871 0.448663089791} H28 58 1
1 {} {0.592689279886 0.781475511549 0.551631190451} H29 59 1
1 {} {0.560334585178 0.750536916589 0.463117611875} H30 60 1
1 {} {0.641603595273 0.753186433287 0.289702259151} H31 61 1
1 {} {0.685483605638 0.802087772858 0.492489723105} H32 62 1
1 {} {0.642943849586 0.419674077114 0.329058520743} H33 63 1
1 {} {0.67036800611 0.40213931182 0.481187096261} H34 64 1
1 {} {0.525149499527 0.291718268703 0.390677562337} H35 65 1
1 {} {0.557807039354 0.366022307883 0.276085440909} H36 66 1
1 {} {0.524215920789 0.416636427756 0.556225743822} H37 67 1
1 {} {0.544424523514 0.29931022108 0.562148496374} H38 68 1
1 {} {0.602693351209 0.434615780078 0.654114256847} H39 69 1
1 {} {0.622823237764 0.356886094477 0.650176215946} H40 70 1
1 {} {0.625988878149 0.270274331377 0.275627035626} H41 71 1
1 {} {0.610868245311 0.221817054276 0.360734849541} 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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Atom2 reference AsymmetricAtom
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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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Table string {{}}
Type string atom
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@data
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