iterations/neb0_image01_iter34.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_image01
@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 {} {0.20255060224 0.529246567001 0.30553190969} C1 1 1
14 {} {0.256408332927 0.492067808595 0.26374256994} Si1 2 1
14 {} {0.155852509618 0.537616279884 0.224607452587} Si2 3 1
8 {} {0.268936697216 0.524981701387 0.16574959271} O1 4 1
8 {} {0.296543692095 0.512192702972 0.334458132744} O2 5 1
6 {} {0.254438792479 0.398901637804 0.256901339172} C2 6 1
6 {} {0.124235611167 0.457994033751 0.206928987572} C3 7 1
8 {} {0.180274506064 0.563310788512 0.13019769932} O3 8 1
8 {} {0.120559038832 0.598697257461 0.252022210166} O4 9 1
14 {} {0.347954055652 0.541415027278 0.339836176689} Si3 10 1
7 {} {0.382747392142 0.478599210001 0.381686494652} N1 11 1
14 {} {0.437160201372 0.476879883586 0.340797900987} Si4 12 1
14 {} {0.362323325331 0.424259929306 0.464318150055} Si5 13 1
7 {} {0.333075570514 0.461953424971 0.549702852559} N2 14 1
7 {} {0.459209616576 0.556546311383 0.347009449389} N3 15 1
1 {} {0.190882672151 0.500648704948 0.363970087366} H1 16 1
1 {} {0.210427084961 0.580103974411 0.329568484175} H2 17 1
1 {} {0.24352472633 0.545465741287 0.135074292645} H3 18 1
1 {} {0.2492708052 0.375830882561 0.3226686243} H4 19 1
1 {} {0.28614681692 0.379817266942 0.23018510601} H5 20 1
1 {} {0.227650378709 0.381917975171 0.212195460503} H6 21 1
1 {} {0.0977292127184 0.464298411326 0.156857184327} H7 22 1
1 {} {0.108665249813 0.440357464759 0.269140718233} H8 23 1
1 {} {0.146581089113 0.418099100406 0.183336420262} H9 24 1
1 {} {0.161774939941 0.58665409114 0.087255984144} H10 25 1
1 {} {0.0921297661057 0.586267718986 0.277778526844} H11 26 1
1 {} {0.364359915274 0.561487135578 0.250134756557} H12 27 1
1 {} {0.346734985499 0.600169699464 0.400890412766} H13 28 1
1 {} {0.461047643495 0.424307435589 0.393142527836} H14 29 1
1 {} {0.439175688349 0.459568309393 0.244017046095} H15 30 1
1 {} {0.330871016882 0.375169748243 0.423911851343} H16 31 1
1 {} {0.40178967682 0.38997757489 0.503495735377} H17 32 1
1 {} {0.301452432706 0.478414773387 0.538617405663} H18 33 1
1 {} {0.34899317486 0.492523451768 0.593590888657} H19 34 1
1 {} {0.4819897795 0.571539975317 0.300962375524} H20 35 1
1 {} {0.46508396235 0.578856574856 0.406873580231} H21 36 1
6 {} {0.657681622528 0.636816758684 0.507013794554} C4 37 1
14 {} {0.618211851423 0.572866445877 0.459295844829} Si6 38 1
14 {} {0.65534080709 0.723409190489 0.46201466161} Si7 39 1
8 {} {0.616009891056 0.581023603304 0.349604466614} O5 40 1
8 {} {0.638128683426 0.498203653164 0.483694612253} O6 41 1
6 {} {0.561040714799 0.578885882316 0.50838822229} C5 42 1
6 {} {0.607717971345 0.77384770975 0.506804535733} C6 43 1
8 {} {0.651523375799 0.712397201226 0.351524328733} O7 44 1
8 {} {0.702804951503 0.765066185042 0.477656751563} O8 45 1
14 {} {0.6485846165 0.420264119607 0.455720245741} Si8 46 1
7 {} {0.603173141994 0.368126416839 0.473696256101} N4 47 1
14 {} {0.583570843977 0.318929251826 0.385176054924} Si9 48 1
14 {} {0.578499328358 0.364543426616 0.58005624353} Si10 49 1
7 {} {0.613616280108 0.383405590924 0.667186117919} N5 50 1
7 {} {0.618539756362 0.256181680841 0.34776049284} N6 51 1
1 {} {0.653644762664 0.638301642374 0.580104813133} H22 52 1
1 {} {0.691776614694 0.618196847693 0.494433195318} H23 53 1
1 {} {0.628227726122 0.623406305956 0.32758809578} H24 54 1
1 {} {0.56103729082 0.569092823483 0.580577333181} H25 55 1
1 {} {0.538969548388 0.541919256077 0.476658886692} H26 56 1
1 {} {0.546538218923 0.628773131553 0.497386158298} H27 57 1
1 {} {0.606948444875 0.824303646101 0.477453495604} H28 58 1
1 {} {0.609825653733 0.77935737207 0.579781875409} H29 59 1
1 {} {0.575613125994 0.749723760512 0.491796685075} H30 60 1
1 {} {0.659207410167 0.749977217828 0.313593993238} H31 61 1
1 {} {0.703237860428 0.79986275598 0.522594305072} H32 62 1
1 {} {0.660060761794 0.415178792412 0.358924592114} H33 63 1
1 {} {0.687759067794 0.399750252871 0.510533977036} H34 64 1
1 {} {0.541791295015 0.287009132078 0.417950157204} H35 65 1
1 {} {0.575426073131 0.361712564682 0.305492413537} H36 66 1
1 {} {0.541165321165 0.413747986515 0.586406951216} H37 67 1
1 {} {0.56142661545 0.294995066425 0.591706642839} H38 68 1
1 {} {0.620202457836 0.432062543716 0.681783249088} H39 69 1
1 {} {0.640717810921 0.354423337501 0.680281460569} H40 70 1
1 {} {0.64309110165 0.267187102306 0.303287156336} H41 71 1
1 {} {0.628015899936 0.218215775667 0.38872168622} 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
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@data
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Color string {{#65d9f0}}
Criteria string {{}}
DisplayLine int 0
IeqJ int 1
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Length int 1
Name string {{}}
Table string {{}}
Type string atom
UseColor int 0
@end
@data
@end