iterations/neb0_image01_iter68.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 {} {0.20278819355 0.529141325735 0.305296219165} C1 1 1
14 {} {0.256437297349 0.491664268454 0.263414999546} Si1 2 1
14 {} {0.155977577018 0.537601570553 0.224695927563} Si2 3 1
8 {} {0.268926506774 0.524307461366 0.165189529261} O1 4 1
8 {} {0.296575752222 0.512028305787 0.334008269414} O2 5 1
6 {} {0.254323599243 0.398502962445 0.256920311364} C2 6 1
6 {} {0.12411121142 0.458037228316 0.206949210444} C3 7 1
8 {} {0.180112932681 0.563443518003 0.130017404882} O3 8 1
8 {} {0.120505079213 0.598621316768 0.25250866387} O4 9 1
14 {} {0.348015731654 0.541460771518 0.3397525883} Si3 10 1
7 {} {0.382804807842 0.478538802294 0.381955825408} N1 11 1
14 {} {0.437245501975 0.476796624843 0.340917476302} Si4 12 1
14 {} {0.362329255556 0.424054750288 0.464498111299} Si5 13 1
7 {} {0.333055705386 0.461805508442 0.549485335338} N2 14 1
7 {} {0.45961466206 0.556429380655 0.346926337324} N3 15 1
1 {} {0.191017476061 0.500826455129 0.363944307177} H1 16 1
1 {} {0.210579522884 0.580152013576 0.329012633094} H2 17 1
1 {} {0.243502179809 0.545102210193 0.134911062825} H3 18 1
1 {} {0.249093974029 0.375691432129 0.322750530624} H4 19 1
1 {} {0.286001331381 0.379395323442 0.230240642068} H5 20 1
1 {} {0.227542882864 0.381641387334 0.212237609919} H6 21 1
1 {} {0.097612681804 0.464504675517 0.15679871884} H7 22 1
1 {} {0.108480817646 0.44053320726 0.269223266191} H8 23 1
1 {} {0.146389526335 0.417972448318 0.183420818848} H9 24 1
1 {} {0.161634033207 0.586780338939 0.0872341778118} H10 25 1
1 {} {0.092271807114 0.58601159179 0.277822753645} H11 26 1
1 {} {0.364645222668 0.561642177216 0.25005822161} H12 27 1
1 {} {0.346523144573 0.600186269869 0.40104106561} H13 28 1
1 {} {0.461079758215 0.423975679672 0.393225369715} H14 29 1
1 {} {0.439204799183 0.459610021913 0.243814910078} H15 30 1
1 {} {0.331039354995 0.375223583933 0.423631830041} H16 31 1
1 {} {0.401749367252 0.390036671696 0.503421886465} H17 32 1
1 {} {0.301316848975 0.477938285449 0.538210787484} H18 33 1
1 {} {0.348738597873 0.492499500836 0.593287442655} H19 34 1
1 {} {0.482205580316 0.571307477172 0.300868838666} H20 35 1
1 {} {0.465349596609 0.578738504418 0.407423992961} H21 36 1
6 {} {0.657732415648 0.637214427829 0.50710580123} C4 37 1
14 {} {0.618243845937 0.573001336305 0.459724260347} Si6 38 1
14 {} {0.655366265595 0.723731386366 0.461791681596} Si7 39 1
8 {} {0.615884678622 0.581037318896 0.350038558011} O5 40 1
8 {} {0.638245463146 0.498305019233 0.484268297915} O6 41 1
6 {} {0.561075720424 0.578851539333 0.508664649919} C5 42 1
6 {} {0.607677036262 0.774087810948 0.50642345033} C6 43 1
8 {} {0.651724901759 0.712419735247 0.351453943463} O7 44 1
8 {} {0.702714761893 0.76559018881 0.477676802998} O8 45 1
14 {} {0.648608883238 0.420373674513 0.455973452041} Si8 46 1
7 {} {0.603217289158 0.368413637835 0.474074907452} N4 47 1
14 {} {0.583536756954 0.319181272994 0.3852663568} Si9 48 1
14 {} {0.578417661961 0.364261730859 0.57967281851} Si10 49 1
7 {} {0.613619456971 0.383540777212 0.667330481521} N5 50 1
7 {} {0.618251878733 0.256340041974 0.3476377098} N6 51 1
1 {} {0.6538478571 0.638771358613 0.580233710253} H22 52 1
1 {} {0.691781504419 0.618432614595 0.494321534916} H23 53 1
1 {} {0.62835530442 0.623208824385 0.327869640588} H24 54 1
1 {} {0.561064185139 0.569244751501 0.580907802596} H25 55 1
1 {} {0.53914649791 0.541657202294 0.476965679952} H26 56 1
1 {} {0.546494601609 0.62865857335 0.497284799988} H27 57 1
1 {} {0.606836867676 0.82460471245 0.477143717232} H28 58 1
1 {} {0.609980756047 0.779503812112 0.579445966698} H29 59 1
1 {} {0.575537264503 0.749890843809 0.491625988242} H30 60 1
1 {} {0.659540196391 0.749932265421 0.313422021129} H31 61 1
1 {} {0.703091014415 0.800231365487 0.523152446359} H32 62 1
1 {} {0.66019308821 0.415464551705 0.359376339809} H33 63 1
1 {} {0.687680414269 0.399812374144 0.510883588583} H34 64 1
1 {} {0.541704420221 0.287526895998 0.418122922987} H35 65 1
1 {} {0.575417818312 0.362211947678 0.305516102927} H36 66 1
1 {} {0.540926260927 0.413035964305 0.586612760147} H37 67 1
1 {} {0.561782860613 0.294563948408 0.591708316545} H38 68 1
1 {} {0.62002917181 0.432023861649 0.68165282355} H39 69 1
1 {} {0.640628607547 0.354619161199 0.680492457861} H40 70 1
1 {} {0.642868738661 0.267237105514 0.302663087787} H41 71 1
1 {} {0.627651098846 0.218117994551 0.388186252506} 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