iterations/neb0_image04_iter33.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 {} {0.210430070559 0.527762823847 0.318299530607} C1 1 1
14 {} {0.264274801097 0.490625388536 0.276510521497} Si1 2 1
14 {} {0.163743150779 0.53620718939 0.237398654706} Si2 3 1
8 {} {0.276772597494 0.523278128403 0.178360242542} O1 4 1
8 {} {0.304205803622 0.511174994563 0.347423821901} O2 5 1
6 {} {0.262331139712 0.397456800466 0.269712159072} C2 6 1
6 {} {0.132161649074 0.456526755583 0.219721160724} C3 7 1
8 {} {0.188153426826 0.5621361169 0.143068730285} O3 8 1
8 {} {0.128374750394 0.597175141019 0.26470901888} O4 9 1
14 {} {0.355696218047 0.540103915338 0.352749539101} Si3 10 1
7 {} {0.390323834759 0.476984326066 0.394306950961} N1 11 1
14 {} {0.444413264968 0.475213690047 0.352223642456} Si4 12 1
14 {} {0.370089986159 0.422756932282 0.477258873833} Si5 13 1
7 {} {0.340937900135 0.460565365049 0.562613022301} N2 14 1
7 {} {0.465241597154 0.555648208257 0.356715905645} N3 15 1
1 {} {0.198792963174 0.499170275378 0.376775098262} H1 16 1
1 {} {0.218318072047 0.578601084035 0.342404688117} H2 17 1
1 {} {0.251380715542 0.54394944386 0.147878905276} H3 18 1
1 {} {0.257136495629 0.374388375414 0.33547532791} H4 19 1
1 {} {0.294038448709 0.37840226622 0.242949405723} H5 20 1
1 {} {0.235557120975 0.38049825881 0.22492853355} H6 21 1
1 {} {0.105655266201 0.462817352962 0.169658234518} H7 22 1
1 {} {0.116585917923 0.43887155144 0.281935010241} H8 23 1
1 {} {0.154505107098 0.416627767453 0.196120810911} H9 24 1
1 {} {0.16963461205 0.585237271864 0.0999830605347} H10 25 1
1 {} {0.099988740796 0.584754368704 0.29057489474} H11 26 1
1 {} {0.372161712917 0.560023732128 0.262969855896} H12 27 1
1 {} {0.354632064999 0.5988605571 0.413871406241} H13 28 1
1 {} {0.468960040922 0.423532730885 0.405584773004} H14 29 1
1 {} {0.446811202561 0.45716946341 0.255852325135} H15 30 1
1 {} {0.338671366928 0.373610898784 0.436791881299} H16 31 1
1 {} {0.409655928456 0.388563236212 0.516239633297} H17 32 1
1 {} {0.309318048408 0.477066519537 0.551467948113} H18 33 1
1 {} {0.356904075766 0.491086955893 0.606479853811} H19 34 1
1 {} {0.489569841142 0.569448387145 0.312948360306} H20 35 1
1 {} {0.470603873056 0.577639166592 0.416968288345} H21 36 1
6 {} {0.650242675953 0.638342329554 0.494217058972} C4 37 1
14 {} {0.610855620583 0.574524071436 0.447073718749} Si6 38 1
14 {} {0.647534269576 0.724891258313 0.449237636466} Si7 39 1
8 {} {0.607467612284 0.582758758062 0.337415126617} O5 40 1
8 {} {0.630421029493 0.499596208309 0.470743781568} O6 41 1
6 {} {0.554280579905 0.580649875835 0.497713273096} C5 42 1
6 {} {0.599864311619 0.775264594547 0.494001919482} C6 43 1
8 {} {0.643439817416 0.713861287447 0.338789071822} O7 44 1
8 {} {0.695028523824 0.766379968393 0.464921562198} O8 45 1
14 {} {0.640704808701 0.421626421732 0.442921189981} Si8 46 1
7 {} {0.595285899572 0.369576761437 0.460927079105} N4 47 1
14 {} {0.575730597122 0.320311427189 0.372288846652} Si9 48 1
14 {} {0.570612594668 0.366074824509 0.567381871924} Si10 49 1
7 {} {0.605859343309 0.384909201016 0.654363988734} N5 50 1
7 {} {0.610690018264 0.257568462801 0.334905692013} N6 51 1
1 {} {0.645826134776 0.639648096063 0.567213648049} H22 52 1
1 {} {0.684318670802 0.619744103273 0.481800610572} H23 53 1
1 {} {0.620187662322 0.624703282149 0.314930632272} H24 54 1
1 {} {0.554128878038 0.571197894867 0.569949117036} H25 55 1
1 {} {0.533255862548 0.542482554982 0.465902735512} H26 56 1
1 {} {0.539252301518 0.629977052435 0.485420028721} H27 57 1
1 {} {0.599109343722 0.825718439204 0.464622544513} H28 58 1
1 {} {0.601935710708 0.780808113895 0.56695755612} H29 59 1
1 {} {0.567753996762 0.751179553458 0.478928262741} H30 60 1
1 {} {0.651214655927 0.751376132646 0.300796446234} H31 61 1
1 {} {0.695412912854 0.801296693385 0.509768155682} H32 62 1
1 {} {0.652185474649 0.416662796573 0.346132680875} H33 63 1
1 {} {0.679901152752 0.401260091216 0.497734026221} H34 64 1
1 {} {0.533978852668 0.288343993157 0.405105706835} H35 65 1
1 {} {0.567542452768 0.363137249973 0.292688041663} H36 66 1
1 {} {0.533353159996 0.415342999071 0.57386624199} H37 67 1
1 {} {0.553521912996 0.296543068405 0.579021168891} H38 68 1
1 {} {0.612387651155 0.433482396648 0.669112438564} H39 69 1
1 {} {0.632878518369 0.355873290005 0.667516663647} H40 70 1
1 {} {0.635309828078 0.268591380632 0.29054203471} H41 71 1
1 {} {0.620173183538 0.219662850787 0.375967515145} 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
@end
@data
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Color string {{#65d9f0}}
Criteria string {{}}
DisplayLine int 0
IeqJ int 1
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Name string {{}}
Table string {{}}
Type string atom
UseColor int 0
@end
@data
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