iterations/neb0_image04_iter74.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_image04
@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 {} {0.210590141728 0.527676583421 0.318537917413} C1 1 1
14 {} {0.264192918242 0.490268999132 0.276443083457} Si1 2 1
14 {} {0.163911268805 0.536198083256 0.237741006283} Si2 3 1
8 {} {0.277007638603 0.523100704047 0.178515868012} O1 4 1
8 {} {0.303963839272 0.511162960904 0.347757085851} O2 5 1
6 {} {0.262475898338 0.397142994389 0.270092715671} C2 6 1
6 {} {0.132248019328 0.456495877238 0.219940595217} C3 7 1
8 {} {0.188164326414 0.562351374856 0.143249664724} O3 8 1
8 {} {0.128328541001 0.596975517707 0.265110574039} O4 9 1
14 {} {0.355517197358 0.540079454647 0.352763867063} Si3 10 1
7 {} {0.390103225738 0.476669503809 0.394145413315} N1 11 1
14 {} {0.444196720217 0.47485006813 0.351422547305} Si4 12 1
14 {} {0.370072184957 0.422400742339 0.477986084492} Si5 13 1
7 {} {0.341104325576 0.460797352877 0.562554900791} N2 14 1
7 {} {0.465398811172 0.555418319851 0.355899102698} N3 15 1
1 {} {0.198971522001 0.499131611024 0.377171230609} H1 16 1
1 {} {0.21854689302 0.578651619224 0.34243010485} H2 17 1
1 {} {0.251500037772 0.54361488362 0.148003514289} H3 18 1
1 {} {0.257251380432 0.374339297488 0.335951411766} H4 19 1
1 {} {0.294198082048 0.378194300985 0.243405938032} H5 20 1
1 {} {0.235726969122 0.380352451661 0.225348682603} H6 21 1
1 {} {0.105706402965 0.462706379161 0.169773046347} H7 22 1
1 {} {0.116691713359 0.438878710854 0.28226229611} H8 23 1
1 {} {0.154666396524 0.41659206053 0.196399955197} H9 24 1
1 {} {0.169762678924 0.585249210353 0.100390516262} H10 25 1
1 {} {0.100182511106 0.584584661059 0.290941079187} H11 26 1
1 {} {0.372037016226 0.560259790966 0.262487119068} H12 27 1
1 {} {0.354816853406 0.59869305633 0.414304878629} H13 28 1
1 {} {0.469585252406 0.423466261309 0.405802826924} H14 29 1
1 {} {0.446179441012 0.455960137855 0.255710076456} H15 30 1
1 {} {0.33876967894 0.37336666072 0.437343597567} H16 31 1
1 {} {0.409692782766 0.38880250943 0.51621645221} H17 32 1
1 {} {0.309356984012 0.476739221281 0.551540315707} H18 33 1
1 {} {0.357153063309 0.490815077604 0.60648166295} H19 34 1
1 {} {0.489714567719 0.570050356551 0.31153776194} H20 35 1
1 {} {0.469248446819 0.578677457322 0.415187536109} H21 36 1
6 {} {0.650556651967 0.638884169398 0.494151236795} C4 37 1
14 {} {0.610987603269 0.574412066935 0.447247653322} Si6 38 1
14 {} {0.647575314385 0.725269780543 0.448644792926} Si7 39 1
8 {} {0.60719004323 0.582757395773 0.337634266809} O5 40 1
8 {} {0.630898980712 0.499672968237 0.470705121544} O6 41 1
6 {} {0.554408065041 0.580318667911 0.498609779609} C5 42 1
6 {} {0.599863546994 0.775236286362 0.493556192636} C6 43 1
8 {} {0.643388924992 0.713910542172 0.338613819131} O7 44 1
8 {} {0.694853071864 0.766996858992 0.464118558238} O8 45 1
14 {} {0.640796859526 0.421348151901 0.442516265799} Si8 46 1
7 {} {0.595166962261 0.369904329222 0.460793251443} N4 47 1
14 {} {0.575467468737 0.320675323926 0.372057295394} Si9 48 1
14 {} {0.570709157437 0.366223116195 0.567052467501} Si10 49 1
7 {} {0.605525059244 0.384901241496 0.653727069659} N5 50 1
7 {} {0.610496109115 0.257663002421 0.334681249408} N6 51 1
1 {} {0.646652636353 0.6403590724 0.567300172504} H22 52 1
1 {} {0.684610342593 0.620333847314 0.481751873593} H23 53 1
1 {} {0.619758183459 0.624867288187 0.315141443899} H24 54 1
1 {} {0.555141859815 0.571682019859 0.570928651596} H25 55 1
1 {} {0.53264470446 0.541916341374 0.469261533224} H26 56 1
1 {} {0.538983677072 0.629551901733 0.486072078021} H27 57 1
1 {} {0.59905767025 0.82562533405 0.464021469673} H28 58 1
1 {} {0.601880080845 0.780808193711 0.566613345613} H29 59 1
1 {} {0.567818434373 0.75099250482 0.478353757571} H30 60 1
1 {} {0.651087214569 0.751451347287 0.300397967088} H31 61 1
1 {} {0.695302684108 0.801947979288 0.509955178238} H32 62 1
1 {} {0.652158488049 0.41658360569 0.34604615731} H33 63 1
1 {} {0.679777866967 0.400715775148 0.497396207297} H34 64 1
1 {} {0.533905631427 0.288685429598 0.40492329983} H35 65 1
1 {} {0.567420872523 0.363370614482 0.292635026559} H36 66 1
1 {} {0.533066592112 0.41524814074 0.573564626258} H37 67 1
1 {} {0.553561473749 0.296356746635 0.57872020277} H38 68 1
1 {} {0.612264866947 0.433450218875 0.668982062588} H39 69 1
1 {} {0.632833329344 0.356050815861 0.667357866358} H40 70 1
1 {} {0.635052549897 0.268715270476 0.28999551407} H41 71 1
1 {} {0.619781126291 0.21970233601 0.375430250914} 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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@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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Criteria string {{}}
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Name string {{}}
Table string {{}}
Type string atom
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@data
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