iterations/neb0_image05_iter4.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 {} {0.212839646805 0.527280154032 0.32240745771} C1 1 1
14 {} {0.26677109498 0.490306137463 0.280557359458} Si1 2 1
14 {} {0.166142603351 0.535791849138 0.241411592904} Si2 3 1
8 {} {0.279398210952 0.523486435958 0.182811782772} O1 4 1
8 {} {0.306747285334 0.510585574052 0.351567433881} O2 5 1
6 {} {0.264802784561 0.397119611863 0.273534202913} C2 6 1
6 {} {0.134609015335 0.456066890639 0.223655199487} C3 7 1
8 {} {0.190630286811 0.561603883596 0.147122411198} O3 8 1
8 {} {0.130792081337 0.596930636621 0.268280381763} O4 9 1
14 {} {0.358221697693 0.539493582388 0.356630362436} Si3 10 1
7 {} {0.392999779311 0.476586707282 0.398239493511} N1 11 1
14 {} {0.44731031531 0.475061042334 0.357261426572} Si4 12 1
14 {} {0.372571553425 0.422405271576 0.481106894619} Si5 13 1
7 {} {0.343481781494 0.460216573629 0.566457844112} N2 14 1
7 {} {0.469100764414 0.554656081826 0.363261423449} N3 15 1
1 {} {0.201229727029 0.498678768948 0.380886985663} H1 16 1
1 {} {0.220665792774 0.578108785997 0.34658906564} H2 17 1
1 {} {0.253834218151 0.543506157634 0.152059014755} H3 18 1
1 {} {0.259655117409 0.374164231464 0.339411611745} H4 19 1
1 {} {0.296535282957 0.378119104248 0.246756520585} H5 20 1
1 {} {0.238036263461 0.380014322925 0.228842531067} H6 21 1
1 {} {0.108089820249 0.462237525243 0.17360052456} H7 22 1
1 {} {0.119076234589 0.438305127858 0.285829234551} H8 23 1
1 {} {0.157019681203 0.416265682102 0.200025014433} H9 24 1
1 {} {0.172163459283 0.584697464345 0.103901443902} H10 25 1
1 {} {0.102422368554 0.58458023299 0.294372165338} H11 26 1
1 {} {0.374622840101 0.559470973091 0.266720072708} H12 27 1
1 {} {0.357098630548 0.598349914813 0.417687004108} H13 28 1
1 {} {0.471443281726 0.422653785708 0.410028087118} H14 29 1
1 {} {0.449530939967 0.45771129044 0.26063204527} H15 30 1
1 {} {0.341108771844 0.373224240773 0.44078819372} H16 31 1
1 {} {0.41206138949 0.388150029491 0.520356185449} H17 32 1
1 {} {0.311854760543 0.476684481317 0.555525471023} H18 33 1
1 {} {0.359486649291 0.490581177922 0.610468418651} H19 34 1
1 {} {0.492258423434 0.569717830446 0.317571064536} H20 35 1
1 {} {0.475030508152 0.576947702034 0.423220423934} H21 36 1
6 {} {0.647358351212 0.6385180212 0.490258422799} C4 37 1
14 {} {0.607901654841 0.574691091612 0.442516365487} Si6 38 1
14 {} {0.645004118927 0.725192820379 0.445465288939} Si7 39 1
8 {} {0.605548526161 0.582959001184 0.332702840803} O5 40 1
8 {} {0.627536789281 0.499996515283 0.466636707965} O6 41 1
6 {} {0.550934283886 0.580787622 0.491789524106} C5 42 1
6 {} {0.597418852833 0.775634621339 0.490148515498} C6 43 1
8 {} {0.640660285487 0.714420398448 0.334962134716} O7 44 1
8 {} {0.692619607054 0.766521335633 0.461100260664} O8 45 1
14 {} {0.638154133818 0.422040563303 0.43874347005} Si8 46 1
7 {} {0.592853512609 0.369907160031 0.456914965118} N4 47 1
14 {} {0.573292297827 0.320639366465 0.368383955109} Si9 48 1
14 {} {0.568152640027 0.366589481934 0.563285493418} Si10 49 1
7 {} {0.603392356674 0.385348058285 0.650337594936} N5 50 1
7 {} {0.608312374845 0.257982269815 0.33109159599} N6 51 1
1 {} {0.643216332223 0.640070774732 0.563376055062} H22 52 1
1 {} {0.681413587487 0.619729839223 0.477841798985} H23 53 1
1 {} {0.617901031912 0.625357213279 0.310902253526} H24 54 1
1 {} {0.550976196354 0.570908983067 0.563608986074} H25 55 1
1 {} {0.529001587566 0.543876466632 0.45990294072} H26 56 1
1 {} {0.536363152452 0.630844374523 0.480608369711} H27 57 1
1 {} {0.596662185551 0.82605650144 0.460772555218} H28 58 1
1 {} {0.599474037507 0.781147296376 0.563091703702} H29 59 1
1 {} {0.565344618306 0.751460750769 0.474951872434} H30 60 1
1 {} {0.6487200477 0.75181814824 0.297016255832} H31 61 1
1 {} {0.692961598185 0.801576796136 0.505723550986} H32 62 1
1 {} {0.6497209428 0.417018152942 0.342011319726} H33 63 1
1 {} {0.677358098712 0.401697471484 0.49354819243} H34 64 1
1 {} {0.531517290021 0.288660934501 0.401234572043} H35 65 1
1 {} {0.565121076607 0.363539310811 0.288770737684} H36 66 1
1 {} {0.530995331674 0.415971824112 0.569583717276} H37 67 1
1 {} {0.550965579422 0.297167705273 0.575084543245} H38 68 1
1 {} {0.609960885951 0.433927641617 0.66527899576} H39 69 1
1 {} {0.630399601514 0.356227221499 0.663427279395} H40 70 1
1 {} {0.632947059498 0.269040770157 0.286834460305} H41 71 1
1 {} {0.617874767423 0.220217186393 0.372324490128} 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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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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Criteria string {{}}
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Type string atom
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@data
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