iterations/neb0_image07_iter8.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_image07
@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 {} {0.218189951393 0.52632801642 0.331129173535} C1 1 1
14 {} {0.272162503643 0.489361189713 0.289392457949} Si1 2 1
14 {} {0.171537099102 0.534826557968 0.250099156724} Si2 3 1
8 {} {0.284744672731 0.522352811807 0.191513076402} O1 4 1
8 {} {0.312185671012 0.509714856357 0.360219863653} O2 5 1
6 {} {0.270205820988 0.396174121266 0.282265351968} C2 6 1
6 {} {0.140002941551 0.45508512828 0.232400671944} C3 7 1
8 {} {0.196045566273 0.560712494294 0.155885409607} O3 8 1
8 {} {0.136206075387 0.595823311291 0.277104532852} O4 9 1
14 {} {0.36366292549 0.538435051646 0.365318071126} Si3 10 1
7 {} {0.398275029233 0.475543753789 0.407115627634} N1 11 1
14 {} {0.451326697853 0.472852297861 0.364320671976} Si4 12 1
14 {} {0.377843270581 0.42156628252 0.490231186093} Si5 13 1
7 {} {0.348834237202 0.459171058853 0.575237550325} N2 14 1
7 {} {0.470644576294 0.554148409053 0.366445084249} N3 15 1
1 {} {0.206635714399 0.49768346029 0.389579551512} H1 16 1
1 {} {0.226094018251 0.577123596524 0.355281472072} H2 17 1
1 {} {0.259239852643 0.542524194148 0.160736606647} H3 18 1
1 {} {0.265054420478 0.373146140953 0.34807782435} H4 19 1
1 {} {0.3019230795 0.377080481877 0.255546264309} H5 20 1
1 {} {0.243434680752 0.379030597272 0.23761177689} H6 21 1
1 {} {0.113486626442 0.461275409137 0.182330820149} H7 22 1
1 {} {0.124460700482 0.437329852149 0.29459213252} H8 23 1
1 {} {0.162414822262 0.415270687581 0.208777217382} H9 24 1
1 {} {0.177529018658 0.583730427972 0.112629216352} H10 25 1
1 {} {0.107809006451 0.583542261682 0.30315138885} H11 26 1
1 {} {0.379996864176 0.558503414363 0.275575096252} H12 27 1
1 {} {0.362516044254 0.597297966183 0.426352641671} H13 28 1
1 {} {0.476873679284 0.422246717935 0.418473101368} H14 29 1
1 {} {0.455003395298 0.456407117629 0.26909417455} H15 30 1
1 {} {0.346545123466 0.372266046058 0.449488989876} H16 31 1
1 {} {0.417476896058 0.387159515744 0.528955734181} H17 32 1
1 {} {0.317300681784 0.475670570684 0.564238859896} H18 33 1
1 {} {0.364820971673 0.489544861168 0.619081682689} H19 34 1
1 {} {0.496968705905 0.568508631464 0.326743488427} H20 35 1
1 {} {0.476659568684 0.576377443045 0.426423638315} H21 36 1
6 {} {0.642157555475 0.639557032847 0.481390184239} C4 37 1
14 {} {0.603193971511 0.575960636103 0.434615064858} Si6 38 1
14 {} {0.639653253112 0.726145055462 0.43676833612} Si7 39 1
8 {} {0.599749787769 0.584007248191 0.324181901457} O5 40 1
8 {} {0.622186279598 0.501050719878 0.457883239723} O6 41 1
6 {} {0.548326577752 0.582937150507 0.486970464514} C5 42 1
6 {} {0.592038870364 0.776637551606 0.481444459941} C6 43 1
8 {} {0.6352504691 0.715353702064 0.326158696525} O7 44 1
8 {} {0.68715856246 0.767561014363 0.452364299707} O8 45 1
14 {} {0.632678020681 0.422926197798 0.430074150613} Si8 46 1
7 {} {0.587518621355 0.371005194547 0.44850115824} N4 47 1
14 {} {0.568135374935 0.321203902681 0.359645326907} Si9 48 1
14 {} {0.562527611314 0.367574641797 0.553861963576} Si10 49 1
7 {} {0.59801770314 0.38628750465 0.641288671447} N5 50 1
7 {} {0.602896171052 0.258851564748 0.322166406334} N6 51 1
1 {} {0.637818716971 0.64102743905 0.554486305474} H22 52 1
1 {} {0.676128158843 0.620836217149 0.469087387309} H23 53 1
1 {} {0.612477087683 0.626327381811 0.302199757286} H24 54 1
1 {} {0.546209888511 0.572241152086 0.5574879574} H25 55 1
1 {} {0.52860276731 0.543891273894 0.455553995193} H26 56 1
1 {} {0.531582322898 0.631335131303 0.472485998513} H27 57 1
1 {} {0.591261302637 0.827048052892 0.452011199964} H28 58 1
1 {} {0.594071650824 0.782152417574 0.554390688901} H29 59 1
1 {} {0.559946057303 0.752501993646 0.466232378991} H30 60 1
1 {} {0.643322222793 0.752788723609 0.288262584557} H31 61 1
1 {} {0.687570385614 0.802571554155 0.49694946032} H32 62 1
1 {} {0.644325754268 0.418061092891 0.333275096037} H33 63 1
1 {} {0.671982924525 0.402781397457 0.484870294937} H34 64 1
1 {} {0.526162521804 0.289746125973 0.392534829019} H35 65 1
1 {} {0.559721172717 0.364564817131 0.280158769607} H36 66 1
1 {} {0.525663789811 0.416964899165 0.561356598005} H37 67 1
1 {} {0.545588039027 0.298077034196 0.566530323176} H38 68 1
1 {} {0.604583533968 0.435062852721 0.656715526747} H39 69 1
1 {} {0.625183637445 0.35709874149 0.654902493957} H40 70 1
1 {} {0.627471230275 0.270051065983 0.278162230437} H41 71 1
1 {} {0.612404952298 0.221299722184 0.363420364074} 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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Table string {{}}
Type string atom
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@data
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