iterations/neb0_image05_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_image05
@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 {} {0.213208966648 0.527274142689 0.322736436643} C1 1 1
14 {} {0.26704698156 0.490135393991 0.281042486344} Si1 2 1
14 {} {0.166526006661 0.535617608499 0.241823543397} Si2 3 1
8 {} {0.279638315207 0.522709981553 0.18294669002} O1 4 1
8 {} {0.306937230652 0.510763300046 0.352129464695} O2 5 1
6 {} {0.265103424468 0.396964746939 0.274199770463} C2 6 1
6 {} {0.134963905287 0.455920643724 0.224152632662} C3 7 1
8 {} {0.190874624478 0.561746533106 0.147565988245} O3 8 1
8 {} {0.131131577226 0.596494852902 0.269258656741} O4 9 1
14 {} {0.358400128868 0.539527703564 0.35723923201} Si3 10 1
7 {} {0.392800764802 0.476173416618 0.398619980148} N1 11 1
14 {} {0.446440080717 0.474294691213 0.354924107418} Si4 12 1
14 {} {0.372759087231 0.42216086968 0.481939583851} Si5 13 1
7 {} {0.343673006592 0.460053947481 0.567298675963} N2 14 1
7 {} {0.465264654212 0.556067096171 0.35660642255} N3 15 1
1 {} {0.201588536995 0.498669922301 0.381211837032} H1 16 1
1 {} {0.221116270956 0.578109491145 0.346808839909} H2 17 1
1 {} {0.254274629022 0.543421392225 0.152324951065} H3 18 1
1 {} {0.25991131357 0.373839211103 0.3399203205} H4 19 1
1 {} {0.296801031697 0.377854900898 0.247459137926} H5 20 1
1 {} {0.238317110195 0.380015624149 0.229423880521} H6 21 1
1 {} {0.108445626258 0.462298248525 0.174113140493} H7 22 1
1 {} {0.119378348524 0.438328803717 0.286392362198} H8 23 1
1 {} {0.157282040485 0.415996946711 0.20055503089} H9 24 1
1 {} {0.172296831709 0.584761977265 0.10446114548} H10 25 1
1 {} {0.102739541372 0.584110703504 0.295197828237} H11 26 1
1 {} {0.374815926532 0.559438972902 0.267465119902} H12 27 1
1 {} {0.357429635267 0.598300914088 0.418395202885} H13 28 1
1 {} {0.471766964566 0.423913531168 0.409441739718} H14 29 1
1 {} {0.449362334947 0.455306521978 0.259115139689} H15 30 1
1 {} {0.341377045983 0.372953190548 0.441408307981} H16 31 1
1 {} {0.412436219943 0.388047591355 0.520702523295} H17 32 1
1 {} {0.312107095861 0.476633628373 0.555996721651} H18 33 1
1 {} {0.359659013179 0.490669013539 0.610976246798} H19 34 1
1 {} {0.491691213064 0.568235057302 0.316445476997} H20 35 1
1 {} {0.469827849844 0.577685566058 0.41734491384} H21 36 1
6 {} {0.648164777398 0.639170347998 0.489662615248} C4 37 1
14 {} {0.608856056959 0.575415331084 0.443666635709} Si6 38 1
14 {} {0.644879132574 0.725597537267 0.444692715186} Si7 39 1
8 {} {0.604239424614 0.583545278146 0.333949344108} O5 40 1
8 {} {0.627774551538 0.500106080712 0.466156259566} O6 41 1
6 {} {0.553093590422 0.581741222482 0.496515461895} C5 42 1
6 {} {0.597146455556 0.775783893462 0.48962917375} C6 43 1
8 {} {0.640377729387 0.714499546398 0.334293401433} O7 44 1
8 {} {0.692420315286 0.767000031775 0.460221894652} O8 45 1
14 {} {0.637943887849 0.422120713997 0.438439902416} Si8 46 1
7 {} {0.592566362137 0.369961073106 0.456422318957} N4 47 1
14 {} {0.573051908321 0.320660502516 0.368029640244} Si9 48 1
14 {} {0.567730355464 0.366661351171 0.562621905923} Si10 49 1
7 {} {0.602980218699 0.38534951628 0.648967893953} N5 50 1
7 {} {0.607827984478 0.257751613663 0.330085553883} N6 51 1
1 {} {0.643251236924 0.640195592989 0.562525919133} H22 52 1
1 {} {0.682245101595 0.620679172919 0.477368549461} H23 53 1
1 {} {0.617221434836 0.625052859164 0.31065417426} H24 54 1
1 {} {0.55266545772 0.572801814492 0.568806727982} H25 55 1
1 {} {0.533640356909 0.541738614083 0.464885745652} H26 56 1
1 {} {0.537121562398 0.630008085552 0.48221545999} H27 57 1
1 {} {0.596352396994 0.826191369952 0.460156102488} H28 58 1
1 {} {0.599182834703 0.781348136299 0.562572884463} H29 59 1
1 {} {0.565053729479 0.751682419974 0.474473886983} H30 60 1
1 {} {0.648425898164 0.751805879333 0.296189379419} H31 61 1
1 {} {0.692712120548 0.801836698705 0.505131692235} H32 62 1
1 {} {0.649394773633 0.417205291921 0.341471253743} H33 63 1
1 {} {0.677166895537 0.401915540823 0.493215142107} H34 64 1
1 {} {0.53122511654 0.28889656169 0.400892437684} H35 65 1
1 {} {0.564808871592 0.363693521967 0.288418839174} H36 66 1
1 {} {0.530560724593 0.415882568258 0.569823468938} H37 67 1
1 {} {0.550711391389 0.296989912918 0.574654229185} H38 68 1
1 {} {0.609525335782 0.434217061917 0.664887719031} H39 69 1
1 {} {0.630256514884 0.356113499535 0.66315541052} H40 70 1
1 {} {0.63241394787 0.269079382895 0.286126311317} H41 71 1
1 {} {0.617296057627 0.220108787641 0.37118457533} 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}}}
@end
@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