iterations/neb0_image03_iter10.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_image03
@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 {} {0.207666906085 0.528242390703 0.314028325712} C1 1 1
14 {} {0.261596112379 0.491260083798 0.272280406326} Si1 2 1
14 {} {0.160996593345 0.536716748082 0.232989161475} Si2 3 1
8 {} {0.274170620695 0.5242962324 0.174428952821} O1 4 1
8 {} {0.301626194053 0.511507763774 0.343108723236} O2 5 1
6 {} {0.259634104685 0.398096340834 0.265195722746} C2 6 1
6 {} {0.12943774319 0.457016262398 0.215284495846} C3 7 1
8 {} {0.185517353919 0.562543102166 0.13875251037} O3 8 1
8 {} {0.125670723069 0.597858819321 0.260008682653} O4 9 1
14 {} {0.353112748931 0.540498778198 0.34836418539} Si3 10 1
7 {} {0.387832254757 0.477555750732 0.389920364966} N1 11 1
14 {} {0.442159929802 0.47590750232 0.348857322039} Si4 12 1
14 {} {0.367442392374 0.423349165256 0.47267747131} Si5 13 1
7 {} {0.338299692776 0.461114146145 0.558100884389} N2 14 1
7 {} {0.464043575495 0.555620917902 0.354946529032} N3 15 1
1 {} {0.196079926356 0.499620586711 0.372485032365} H1 16 1
1 {} {0.215537964139 0.57906556596 0.338176449502} H2 17 1
1 {} {0.248684754642 0.544478716886 0.143631958228} H3 18 1
1 {} {0.254489120177 0.37507497692 0.331000781625} H4 19 1
1 {} {0.291350728724 0.37902646257 0.238458917122} H5 20 1
1 {} {0.232872217479 0.380967554352 0.220520160137} H6 21 1
1 {} {0.102927537034 0.463225552553 0.165226455538} H7 22 1
1 {} {0.113900512068 0.439274045598 0.277481685862} H8 23 1
1 {} {0.151851957659 0.417211185751 0.19167614554} H9 24 1
1 {} {0.166994862611 0.585643821195 0.0955940147747} H10 25 1
1 {} {0.0972679932084 0.585509124393 0.286035982869} H11 26 1
1 {} {0.369454916613 0.560427265884 0.258498732104} H12 27 1
1 {} {0.351939790853 0.599274860276 0.409311092032} H13 28 1
1 {} {0.466262518272 0.423624227122 0.401593281409} H14 29 1
1 {} {0.44435722677 0.458625218261 0.252266113999} H15 30 1
1 {} {0.335965186062 0.37418565649 0.432427883687} H16 31 1
1 {} {0.406907343439 0.389076841274 0.511977090991} H17 32 1
1 {} {0.306690373647 0.477637084771 0.547174932071} H18 33 1
1 {} {0.354293964156 0.491558075492 0.602099951425} H19 34 1
1 {} {0.48707335706 0.570627592472 0.309354474474} H20 35 1
1 {} {0.469902449982 0.577875618906 0.414747249148} H21 36 1
6 {} {0.652516571811 0.637574207069 0.498645564499} C4 37 1
14 {} {0.613065858914 0.573787984485 0.450749209815} Si6 38 1
14 {} {0.650186658948 0.72424588838 0.453804090479} Si7 39 1
8 {} {0.610656654331 0.582053579894 0.341038425633} O5 40 1
8 {} {0.632787544539 0.499039563197 0.475049632559} O6 41 1
6 {} {0.556046389074 0.579912422836 0.500085415753} C5 42 1
6 {} {0.602590862926 0.774695084453 0.498525425022} C6 43 1
8 {} {0.645939644226 0.713451194435 0.343282727696} O7 44 1
8 {} {0.697757622384 0.765610584007 0.469473234004} O8 45 1
14 {} {0.643296738128 0.421134053815 0.447104035754} Si8 46 1
7 {} {0.598023913867 0.369003375176 0.465519774322} N4 47 1
14 {} {0.578461066645 0.319598968568 0.37667939425} Si9 48 1
14 {} {0.573230756155 0.365589649917 0.571346619597} Si10 49 1
7 {} {0.608598090596 0.384408210859 0.658768600271} N5 50 1
7 {} {0.613427984336 0.257072074949 0.339390818634} N6 51 1
1 {} {0.648391124285 0.639127906089 0.571726947255} H22 52 1
1 {} {0.686580609789 0.618849495372 0.486187814335} H23 53 1
1 {} {0.623046505335 0.624386086742 0.319245390214} H24 54 1
1 {} {0.556106035976 0.569991934484 0.572169348234} H25 55 1
1 {} {0.534123415552 0.542880796 0.468213727442} H26 56 1
1 {} {0.541536425964 0.629817308617 0.489011325071} H27 57 1
1 {} {0.601809274959 0.825117398565 0.469101391315} H28 58 1
1 {} {0.604619774603 0.780221131375 0.571478789607} H29 59 1
1 {} {0.570506555312 0.750547715747 0.483325223798} H30 60 1
1 {} {0.653887678251 0.750889952154 0.305310822876} H31 61 1
1 {} {0.698115228581 0.800637384059 0.514054538779} H32 62 1
1 {} {0.654873746349 0.416086337838 0.35038437103} H33 63 1
1 {} {0.682536521014 0.400763933708 0.501963372491} H34 64 1
1 {} {0.536666904261 0.287760153499 0.409584477615} H35 65 1
1 {} {0.570264762745 0.362599313292 0.297138282865} H36 66 1
1 {} {0.536134811366 0.415001639633 0.578024721697} H37 67 1
1 {} {0.556149881073 0.296169226226 0.58348839662} H38 68 1
1 {} {0.615111891025 0.433014243694 0.673628574268} H39 69 1
1 {} {0.635572754379 0.355298589775 0.671839837794} H40 70 1
1 {} {0.638056310647 0.268104406619 0.295166729167} H41 71 1
1 {} {0.622989646684 0.219267094598 0.380618942738} 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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Atom1 reference AsymmetricAtom
Atom2 reference AsymmetricAtom
Key int 0
Order int 0
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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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Color string {{#65d9f0}}
Criteria string {{}}
DisplayLine int 0
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Name string {{}}
Table string {{}}
Type string atom
UseColor int 0
@end
@data
@end