iterations/neb0_image06_iter49.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_image06
@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 {} {0.216618308032 0.526565020356 0.328115660735} C1 1 1
14 {} {0.270461037123 0.489390115794 0.28652504886} Si1 2 1
14 {} {0.170000963756 0.535056576286 0.247555503914} Si2 3 1
8 {} {0.282991374573 0.52080014976 0.187495524888} O1 4 1
8 {} {0.309408415885 0.511496603695 0.358058284157} O2 5 1
6 {} {0.268812193227 0.39599497704 0.280527026407} C2 6 1
6 {} {0.138583445907 0.455315922704 0.229659205315} C3 7 1
8 {} {0.19454667812 0.561810095741 0.153989485818} O3 8 1
8 {} {0.134571543288 0.595506973747 0.275669242715} O4 9 1
14 {} {0.361373056009 0.539127063655 0.362313320917} Si3 10 1
7 {} {0.394537966903 0.473935472914 0.402105848393} N1 11 1
14 {} {0.44689780843 0.472395750339 0.351430829036} Si4 12 1
14 {} {0.376038666848 0.421077284759 0.487487844394} Si5 13 1
7 {} {0.346969404778 0.459130053568 0.573739955227} N2 14 1
7 {} {0.459661197282 0.558392050565 0.341758788452} N3 15 1
1 {} {0.205240747474 0.498104038775 0.386957408744} H1 16 1
1 {} {0.224836893857 0.577370671011 0.352060225333} H2 17 1
1 {} {0.257832331 0.542732906294 0.157723022879} H3 18 1
1 {} {0.263542192164 0.372931618901 0.346232737563} H4 19 1
1 {} {0.300502992527 0.376971797441 0.253677258643} H5 20 1
1 {} {0.242030076021 0.379362055744 0.235604257973} H6 21 1
1 {} {0.112009911613 0.461724716329 0.179830655125} H7 22 1
1 {} {0.122946438557 0.437988663097 0.29192758345} H8 23 1
1 {} {0.160625184569 0.415037215942 0.206245364152} H9 24 1
1 {} {0.175800811182 0.584308961462 0.110360346078} H10 25 1
1 {} {0.106103128445 0.582517099679 0.30169145961} H11 26 1
1 {} {0.377572365298 0.558762974841 0.272717919679} H12 27 1
1 {} {0.361280622829 0.597612916627 0.424565667957} H13 28 1
1 {} {0.475213526968 0.429307192973 0.409924116203} H14 29 1
1 {} {0.450187281512 0.445429037515 0.25891700369} H15 30 1
1 {} {0.344276863871 0.370768402802 0.448743113518} H16 31 1
1 {} {0.41592522146 0.387509893319 0.526722955899} H17 32 1
1 {} {0.31557206237 0.476096258505 0.562229895775} H18 33 1
1 {} {0.36285347687 0.490349654713 0.617189197821} H19 34 1
1 {} {0.48918254426 0.564566218216 0.316897663155} H20 35 1
1 {} {0.455700228702 0.581756629294 0.404766134527} H21 36 1
6 {} {0.649053179026 0.640814228351 0.484264708643} C4 37 1
14 {} {0.608627227179 0.577179856723 0.441670734612} Si6 38 1
14 {} {0.642177975676 0.726682608738 0.438207171337} Si7 39 1
8 {} {0.5988970957 0.585589636189 0.335009709361} O5 40 1
8 {} {0.627180704562 0.5007892645 0.460272422368} O6 41 1
6 {} {0.555257661059 0.582168193981 0.503021700516} C5 42 1
6 {} {0.593596936859 0.776054317396 0.483184990117} C6 43 1
8 {} {0.638008534949 0.715021086392 0.328095765422} O7 44 1
8 {} {0.689259867086 0.770372006182 0.453697110693} O8 45 1
14 {} {0.635037834457 0.422457654175 0.433173491258} Si8 46 1
7 {} {0.588808744807 0.370516198821 0.449737871776} N4 47 1
14 {} {0.569407225125 0.321818592119 0.362485431176} Si9 48 1
14 {} {0.564528076111 0.367102752277 0.558573089385} Si10 49 1
7 {} {0.600313033327 0.386239853539 0.644292549537} N5 50 1
7 {} {0.603875272154 0.258830457023 0.324054443537} N6 51 1
1 {} {0.641720267398 0.641492806837 0.556374637569} H22 52 1
1 {} {0.683978994585 0.625158216539 0.473653919045} H23 53 1
1 {} {0.612175094951 0.624452703387 0.306172868561} H24 54 1
1 {} {0.557539512948 0.580407466474 0.57734316468} H25 55 1
1 {} {0.540103573273 0.536497146173 0.477212096138} H26 56 1
1 {} {0.536710216482 0.625759361612 0.483657491196} H27 57 1
1 {} {0.592753231684 0.826745821494 0.453952722397} H28 58 1
1 {} {0.595749847551 0.781948186785 0.556199416296} H29 59 1
1 {} {0.561250336231 0.752397659394 0.468486925599} H30 60 1
1 {} {0.644851087699 0.752408684557 0.289488431489} H31 61 1
1 {} {0.689048932295 0.803782690747 0.500062303161} H32 62 1
1 {} {0.645734645815 0.417351802206 0.335363828355} H33 63 1
1 {} {0.67402347392 0.401618887751 0.487424198126} H34 64 1
1 {} {0.527537242557 0.289283088974 0.395258770423} H35 65 1
1 {} {0.56124984954 0.36446384516 0.282668031894} H36 66 1
1 {} {0.527079247349 0.416314289651 0.565609921501} H37 67 1
1 {} {0.547048714438 0.297506472278 0.568846044554} H38 68 1
1 {} {0.605637604723 0.433904587562 0.659225851278} H39 69 1
1 {} {0.626358757641 0.357378119335 0.657399136054} H40 70 1
1 {} {0.628769691968 0.269578850169 0.279621933969} H41 71 1
1 {} {0.613621250338 0.220012590077 0.364629441722} 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 AsymmetricBond
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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@Columns Subset
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