iterations/neb0_image01_iter28.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 {} {0.202546733577 0.529203411146 0.305623632751} C1 1 1
14 {} {0.256437649537 0.492132763294 0.263768412537} Si1 2 1
14 {} {0.155831498656 0.537652987487 0.224666523653} Si2 3 1
8 {} {0.269007477565 0.525213894063 0.16593008944} O1 4 1
8 {} {0.29646371181 0.51233481762 0.334660082616} O2 5 1
6 {} {0.254458140047 0.398958321948 0.256860689886} C2 6 1
6 {} {0.124257463533 0.457977822954 0.206920155735} C3 7 1
8 {} {0.18029443804 0.563393427737 0.130303230739} O3 8 1
8 {} {0.120511120263 0.598788644564 0.251762687481} O4 9 1
14 {} {0.347919683311 0.54135553381 0.339876395539} Si3 10 1
7 {} {0.3826871829 0.478522976648 0.381624775694} N1 11 1
14 {} {0.437112851098 0.476930115514 0.340737025956} Si4 12 1
14 {} {0.362287622951 0.424282796806 0.464329221699} Si5 13 1
7 {} {0.333108103148 0.462042060001 0.54970994788} N2 14 1
7 {} {0.459134480823 0.556643880008 0.34696481594} N3 15 1
1 {} {0.190882795324 0.500608701865 0.364069955045} H1 16 1
1 {} {0.210372432092 0.580061622937 0.32972780123} H2 17 1
1 {} {0.243509075924 0.545444111796 0.135201597083} H3 18 1
1 {} {0.249300337517 0.375949715578 0.322696653873} H4 19 1
1 {} {0.286183893606 0.379934619846 0.230096627966} H5 20 1
1 {} {0.227675739118 0.38192324523 0.212141594711} H6 21 1
1 {} {0.0977428350207 0.464208453934 0.15686292419} H7 22 1
1 {} {0.108710105796 0.440279193167 0.269115871453} H8 23 1
1 {} {0.146640531616 0.418132508633 0.183312642851} H9 24 1
1 {} {0.161806160989 0.58662674806 0.0872016698049} H10 25 1
1 {} {0.0921002828786 0.586379152311 0.277712633908} H11 26 1
1 {} {0.364331736401 0.561441050956 0.249999586067} H12 27 1
1 {} {0.346754496101 0.600247640471 0.400960244543} H13 28 1
1 {} {0.461082555331 0.424396300336 0.393243683086} H14 29 1
1 {} {0.439185334128 0.459586069329 0.243919289961} H15 30 1
1 {} {0.330822524324 0.375146900358 0.423992046238} H16 31 1
1 {} {0.40175621608 0.390017876902 0.503561035764} H17 32 1
1 {} {0.301491675635 0.478501300259 0.53871000577} H18 33 1
1 {} {0.349088856701 0.492503091629 0.59368018563} H19 34 1
1 {} {0.481962587425 0.571571631549 0.300852099693} H20 35 1
1 {} {0.464973677245 0.578832326528 0.406870636336} H21 36 1
6 {} {0.657682271095 0.636715145107 0.507015715441} C4 37 1
14 {} {0.618209529379 0.572820506446 0.459187013524} Si6 38 1
14 {} {0.655322492251 0.72335117798 0.462096139345} Si7 39 1
8 {} {0.615971017115 0.58105524016 0.349520723067} O5 40 1
8 {} {0.638002954799 0.498100406898 0.483521791059} O6 41 1
6 {} {0.561065721612 0.578911928581 0.508259352196} C5 42 1
6 {} {0.607724732615 0.773791759839 0.506855443495} C6 43 1
8 {} {0.651257888424 0.712459874329 0.351607833717} O7 44 1
8 {} {0.702890734058 0.764838652424 0.477748808451} O8 45 1
14 {} {0.648551113071 0.420228376067 0.455590714215} Si8 46 1
7 {} {0.603174492447 0.368058205301 0.473638499953} N4 47 1
14 {} {0.583596196547 0.318859030964 0.38511889246} Si9 48 1
14 {} {0.57850274202 0.364616688646 0.580126566893} Si10 49 1
7 {} {0.61366390197 0.38341610591 0.667098956936} N5 50 1
7 {} {0.618606458454 0.256134234495 0.347783418989} N6 51 1
1 {} {0.65358995195 0.638230170629 0.580110280183} H22 52 1
1 {} {0.691759045622 0.617999063117 0.494505309686} H23 53 1
1 {} {0.628222383684 0.623421783829 0.327611577431} H24 54 1
1 {} {0.561152234751 0.569026333208 0.580424622832} H25 55 1
1 {} {0.538983226296 0.541955205275 0.476495807194} H26 56 1
1 {} {0.546600279514 0.628852423793 0.497350870464} H27 57 1
1 {} {0.60697582035 0.824214942549 0.477490558954} H28 58 1
1 {} {0.609811853004 0.779300301983 0.579797664329} H29 59 1
1 {} {0.575648449366 0.749636350222 0.491741685113} H30 60 1
1 {} {0.659121975964 0.749948522562 0.313679624649} H31 61 1
1 {} {0.703265138708 0.799762308251 0.522515737782} H32 62 1
1 {} {0.660049911121 0.415141664652 0.358841192543} H33 63 1
1 {} {0.687713723387 0.399773968804 0.510386333348} H34 64 1
1 {} {0.54181178487 0.286866865731 0.41796388837} H35 65 1
1 {} {0.575439781635 0.361664127855 0.305503124291} H36 66 1
1 {} {0.54125029267 0.413923148006 0.586339037647} H37 67 1
1 {} {0.561355757346 0.295159516651 0.591754941052} H38 68 1
1 {} {0.620249712237 0.43203660852 0.681897660341} H39 69 1
1 {} {0.64071213282 0.354384908853 0.680203206374} H40 70 1
1 {} {0.643187160549 0.267162418537 0.303445074777} H41 71 1
1 {} {0.628122991069 0.218259296432 0.388913592881} 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}}}
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@data
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@Columns Bond
AsymmetricBond reference AsymmetricBond
Atom1 reference Atom
Atom2 reference Atom
CellOffset2 int {{0 0 0}}
Key int 0
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Criteria string {{}}
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Table string {{}}
Type string atom
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@data
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