iterations/neb0_image06_iter40.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 {} {0.234941866452 0.524277624234 0.351384531766} C1 1 1
14 {} {0.286321542732 0.484092311609 0.314735901321} Si1 2 1
14 {} {0.189172583933 0.528542802735 0.27326664738} Si2 3 1
8 {} {0.296474408169 0.490374761903 0.200558062195} O1 4 1
8 {} {0.32058106016 0.526599663109 0.384226410608} O2 5 1
6 {} {0.289326297623 0.390421721942 0.318656319231} C2 6 1
6 {} {0.156935348276 0.45032568171 0.256291382088} C3 7 1
8 {} {0.214799362425 0.57176393104 0.191520863459} O3 8 1
8 {} {0.152991042152 0.577267952743 0.320653215806} O4 9 1
14 {} {0.373745237209 0.544082311071 0.387605338236} Si3 10 1
7 {} {0.38217621361 0.45028078876 0.422163112807} N1 11 1
14 {} {0.392142385131 0.422448453188 0.219718217278} Si4 12 1
14 {} {0.387970427006 0.409997166076 0.534960776576} Si5 13 1
7 {} {0.358923622232 0.451514470942 0.620026104816} N2 14 1
7 {} {0.235683688486 0.626947256142 -0.0445975815149} N3 15 1
1 {} {0.225287778013 0.49608779638 0.410981614011} H1 16 1
1 {} {0.247679251372 0.574703797308 0.371130340493} H2 17 1
1 {} {0.278252669691 0.539728335899 0.178755035408} H3 18 1
1 {} {0.282320001433 0.362039755012 0.37902359957} H4 19 1
1 {} {0.319701968594 0.366438482481 0.293120350742} H5 20 1
1 {} {0.261865200936 0.378284070479 0.27320865298} H6 21 1
1 {} {0.130066837305 0.462290673931 0.20824672486} H7 22 1
1 {} {0.140526386436 0.439307826883 0.321640202244} H8 23 1
1 {} {0.17616531194 0.405934462136 0.236089476625} H9 24 1
1 {} {0.19111192591 0.584311494321 0.143791733085} H10 25 1
1 {} {0.122115365511 0.564037388733 0.344224099525} H11 26 1
1 {} {0.388916260294 0.556636005119 0.306987553181} H12 27 1
1 {} {0.383421138056 0.593545950023 0.460373735037} H13 28 1
1 {} {0.493095560392 0.509184528588 0.374574385885} H14 29 1
1 {} {0.441901546306 0.318313752111 0.185382170752} H15 30 1
1 {} {0.358825935349 0.355344471993 0.491818063269} H16 31 1
1 {} {0.436004671546 0.384611685118 0.553019701006} H17 32 1
1 {} {0.331871149835 0.474169510277 0.594220941859} H18 33 1
1 {} {0.374681691865 0.492644132879 0.650175402852} H19 34 1
1 {} {0.436286362967 0.501031758196 0.275001385952} H20 35 1
1 {} {0.146264539456 0.633868926059 0.057820098256} H21 36 1
6 {} {0.69053516674 0.666905573135 0.452096000435} C4 37 1
14 {} {0.664005688045 0.608001238683 0.488667178456} Si6 38 1
14 {} {0.633275708385 0.739113154593 0.396959455854} Si7 39 1
8 {} {0.540373594942 0.609848298382 0.391852157818} O5 40 1
8 {} {0.642797523837 0.504035693723 0.425795476235} O6 41 1
6 {} {0.684792987602 0.628588916154 0.755869880046} C5 42 1
6 {} {0.575475683264 0.778410487091 0.446763665436} C6 43 1
8 {} {0.636099442737 0.711906623708 0.287698445066} O7 44 1
8 {} {0.671170782615 0.800604797451 0.416109148306} O8 45 1
14 {} {0.623264654271 0.41934024644 0.413909289899} Si8 46 1
7 {} {0.569205405915 0.370023277661 0.407275680034} N4 47 1
14 {} {0.553076139394 0.327341779423 0.341426784283} Si9 48 1
14 {} {0.547010098005 0.371416647045 0.55005606072} Si10 49 1
7 {} {0.584459282444 0.388454227106 0.592801643253} N5 50 1
7 {} {0.580573205391 0.255117890146 0.278265902387} N6 51 1
1 {} {0.64047666799 0.647694888629 0.513041484955} H22 52 1
1 {} {0.728223873044 0.674647735369 0.458428437782} H23 53 1
1 {} {0.576289236101 0.61100434277 0.289102027019} H24 54 1
1 {} {0.657455682363 0.680792306352 0.840370912965} H25 55 1
1 {} {0.805335081596 0.422279649736 0.769962271735} H26 56 1
1 {} {0.578075635313 0.570982478024 0.560425720952} H27 57 1
1 {} {0.573052282884 0.830698514258 0.417508334575} H28 58 1
1 {} {0.57787216866 0.78723481015 0.521172529233} H29 59 1
1 {} {0.53977584466 0.761385424377 0.438631653761} H30 60 1
1 {} {0.626942026995 0.754358493893 0.24670864595} H31 61 1
1 {} {0.669473745727 0.819907424725 0.473887626271} H32 62 1
1 {} {0.625501908355 0.42105467601 0.300384056681} H33 63 1
1 {} {0.661130583176 0.404418401059 0.461432610563} H34 64 1
1 {} {0.510693388389 0.296136945389 0.368779538843} H35 65 1
1 {} {0.543105329256 0.370026961581 0.259997953331} H36 66 1
1 {} {0.505857421322 0.418841192777 0.574494948829} H37 67 1
1 {} {0.527945600515 0.292794249567 0.544142996973} H38 68 1
1 {} {0.581819433876 0.433053421614 0.634497102798} H39 69 1
1 {} {0.609831969406 0.361767887295 0.635772477459} H40 70 1
1 {} {0.605411130992 0.272624727628 0.238932994304} H41 71 1
1 {} {0.588747592829 0.215038740938 0.315829585139} 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
@end
@data
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Color string {{#65d9f0}}
Criteria string {{}}
DisplayLine int 0
IeqJ int 1
IgtJ int 0
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Name string {{}}
Table string {{}}
Type string atom
UseColor int 0
@end
@data
@end