iterations/neb0_image02_iter68.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_image02
@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 {} {0.2053260074 0.528845124011 0.309772204041} C1 1 1
14 {} {0.259027145761 0.491425045104 0.268018809837} Si1 2 1
14 {} {0.158433005189 0.537176651174 0.229116728488} Si2 3 1
8 {} {0.271705272223 0.523847058951 0.169751539083} O1 4 1
8 {} {0.299072270417 0.511972672552 0.338723400307} O2 5 1
6 {} {0.257002532992 0.398250496033 0.261554106525} C2 6 1
6 {} {0.126773437323 0.457499782961 0.211313855025} C3 7 1
8 {} {0.182606842907 0.563024547666 0.134383044176} O3 8 1
8 {} {0.12312066624 0.598162838312 0.256817201159} O4 9 1
14 {} {0.350617602247 0.541219536771 0.344467745643} Si3 10 1
7 {} {0.385473886091 0.478078481758 0.386084384274} N1 11 1
14 {} {0.439699569057 0.476123976476 0.344214176309} Si4 12 1
14 {} {0.365130965034 0.423702751104 0.469114864304} Si5 13 1
7 {} {0.335777623134 0.461427392707 0.553934697525} N2 14 1
7 {} {0.46181989087 0.555857257047 0.349881009268} N3 15 1
1 {} {0.193658781016 0.50047199131 0.368388717294} H1 16 1
1 {} {0.213142873764 0.579848714074 0.333380383578} H2 17 1
1 {} {0.246271173728 0.544582266561 0.139251474034} H3 18 1
1 {} {0.251701934286 0.375278146423 0.327270690123} H4 19 1
1 {} {0.288686972626 0.379166677091 0.234860103473} H5 20 1
1 {} {0.230258293788 0.38153277814 0.216673718568} H6 21 1
1 {} {0.100332182452 0.463892627912 0.16104357406} H7 22 1
1 {} {0.111079032468 0.439829164533 0.273417847056} H8 23 1
1 {} {0.149129944018 0.417548101342 0.187781557589} H9 24 1
1 {} {0.164066811149 0.586219694766 0.0916791835355} H10 25 1
1 {} {0.0947530478356 0.585608449043 0.282480733225} H11 26 1
1 {} {0.367216370321 0.561411080866 0.254518303595} H12 27 1
1 {} {0.349335250084 0.599871163742 0.405785725164} H13 28 1
1 {} {0.463708291719 0.423522607627 0.396878331547} H14 29 1
1 {} {0.4415210997 0.458421052737 0.247549485605} H15 30 1
1 {} {0.333805092241 0.374640041528 0.428148456362} H16 31 1
1 {} {0.404572169245 0.38979794219 0.507838367113} H17 32 1
1 {} {0.304009801282 0.477466477759 0.542478257587} H18 33 1
1 {} {0.351407761598 0.492126955518 0.597719984542} H19 34 1
1 {} {0.484959869599 0.570455301969 0.304481225396} H20 35 1
1 {} {0.466985453166 0.578513752121 0.410109079457} H21 36 1
6 {} {0.655318523649 0.637754440638 0.502747297213} C4 37 1
14 {} {0.615690599838 0.573329825291 0.455697605514} Si6 38 1
14 {} {0.652565370055 0.724143659423 0.457777738617} Si7 39 1
8 {} {0.61248058692 0.581776614646 0.345922063762} O5 40 1
8 {} {0.635652947556 0.498734396858 0.479346567178} O6 41 1
6 {} {0.558706946996 0.579264649908 0.505511549561} C5 42 1
6 {} {0.60505326924 0.774520371846 0.502627603039} C6 43 1
8 {} {0.648250478061 0.713114674917 0.347184306803} O7 44 1
8 {} {0.700037104573 0.765639346362 0.472665352124} O8 45 1
14 {} {0.646037794236 0.420918026024 0.451815658703} Si8 46 1
7 {} {0.600683534485 0.368273660558 0.468734182728} N4 47 1
14 {} {0.581273153136 0.319549646769 0.381183803164} Si9 48 1
14 {} {0.575987943607 0.3649054301 0.575745920898} Si10 49 1
7 {} {0.61176347287 0.384519330774 0.662948709794} N5 50 1
7 {} {0.615332618581 0.256532279253 0.342860473542} N6 51 1
1 {} {0.651395485336 0.638970850761 0.575839443305} H22 52 1
1 {} {0.689342228768 0.618978012349 0.489813212846} H23 53 1
1 {} {0.625192187502 0.623772910996 0.323691021285} H24 54 1
1 {} {0.558834967025 0.570046246865 0.577786821468} H25 55 1
1 {} {0.536935475378 0.541745130653 0.47413995276} H26 56 1
1 {} {0.543995562754 0.628957009482 0.493572615177} H27 57 1
1 {} {0.604263658366 0.824883176653 0.473129209199} H28 58 1
1 {} {0.607180367939 0.780154515661 0.575503293789} H29 59 1
1 {} {0.572965046714 0.750462666601 0.487682536826} H30 60 1
1 {} {0.656515440916 0.750244435776 0.309250866557} H31 61 1
1 {} {0.700580086141 0.800622380753 0.518118293075} H32 62 1
1 {} {0.657657305397 0.415759052914 0.354323104385} H33 63 1
1 {} {0.68531378527 0.400402163841 0.506291494286} H34 64 1
1 {} {0.539134327893 0.2879675395 0.413687450442} H35 65 1
1 {} {0.572920225894 0.362835097551 0.300853970793} H36 66 1
1 {} {0.538613614943 0.413444825322 0.582202794451} H37 67 1
1 {} {0.559291433949 0.295048357421 0.587452858015} H38 68 1
1 {} {0.617346505159 0.431756534158 0.677491207225} H39 69 1
1 {} {0.63792922595 0.355621037868 0.676038375616} H40 70 1
1 {} {0.640395725375 0.267593088584 0.297850871029} H41 71 1
1 {} {0.62485197146 0.218242942398 0.383437057058} 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
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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
@end
@data
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Color string {{#65d9f0}}
Criteria string {{}}
DisplayLine int 0
IeqJ int 1
IgtJ int 0
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Length int 1
Name string {{}}
Table string {{}}
Type string atom
UseColor int 0
@end
@data
@end