iterations/neb0_image06_iter36.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 {} {0.218647323867 0.526385545614 0.330661135595} C1 1 1
14 {} {0.27215337832 0.488886084154 0.289650620634} Si1 2 1
14 {} {0.172094348619 0.534184069137 0.250155154637} Si2 3 1
8 {} {0.284350975484 0.517695314692 0.189224990912} O1 4 1
8 {} {0.311201707101 0.512760639578 0.360343278608} O2 5 1
6 {} {0.270987375445 0.395635251048 0.284430066594} C2 6 1
6 {} {0.140415358596 0.454721424895 0.232492342279} C3 7 1
8 {} {0.196762760212 0.562880707328 0.157869648569} O3 8 1
8 {} {0.13657120643 0.593306107391 0.280362794011} O4 9 1
14 {} {0.362929458524 0.53989347917 0.365198533746} Si3 10 1
7 {} {0.393324904545 0.471867824705 0.405886228323} N1 11 1
14 {} {0.440476454972 0.466066358597 0.338397210885} Si4 12 1
14 {} {0.377223181947 0.419900038984 0.493538390688} Si5 13 1
7 {} {0.348160060206 0.458395851082 0.578808552621} N2 14 1
7 {} {0.432603356101 0.566420856546 0.29985287054} N3 15 1
1 {} {0.207320415384 0.497855112116 0.389308776034} H1 16 1
1 {} {0.227241778986 0.577167994064 0.354114100136} H2 17 1
1 {} {0.259996149001 0.54249406874 0.159947570654} H3 18 1
1 {} {0.26552596911 0.371778108449 0.349394990646} H4 19 1
1 {} {0.302488688317 0.375815246344 0.25784126349} H5 20 1
1 {} {0.244094013088 0.379356294771 0.239602288834} H6 21 1
1 {} {0.113836823373 0.461850901599 0.182767204723} H7 22 1
1 {} {0.124742713931 0.438068290722 0.295202063753} H8 23 1
1 {} {0.162318611 0.414180213714 0.209432240922} H9 24 1
1 {} {0.17743314885 0.584226210827 0.113942389378} H10 25 1
1 {} {0.107817558885 0.580850222028 0.306010054607} H11 26 1
1 {} {0.379187670247 0.558627216116 0.276808499491} H12 27 1
1 {} {0.363568202161 0.597221844688 0.428226776284} H13 28 1
1 {} {0.477146242086 0.436241975093 0.407918350822} H14 29 1
1 {} {0.450558730968 0.434617394938 0.251499727724} H15 30 1
1 {} {0.3462131215 0.369988803447 0.452561598834} H16 31 1
1 {} {0.418172826623 0.387167838948 0.529187350411} H17 32 1
1 {} {0.31725479239 0.475886242294 0.565309903684} H18 33 1
1 {} {0.364156229641 0.490548857501 0.620509354751} H19 34 1
1 {} {0.485473967339 0.557941194765 0.313814270267} H20 35 1
1 {} {0.42315124223 0.585682993726 0.366951856997} H21 36 1
6 {} {0.652232229755 0.643684110756 0.480511114043} C4 37 1
14 {} {0.615088584529 0.580648504564 0.446541922127} Si6 38 1
14 {} {0.640860848787 0.727900811997 0.433987180912} Si7 39 1
8 {} {0.592714844661 0.587743600748 0.33873780531} O5 40 1
8 {} {0.62778040443 0.500960398275 0.45641648547} O6 41 1
6 {} {0.57086441497 0.589270884426 0.531814607481} C5 42 1
6 {} {0.591645625942 0.776498817642 0.479565431491} C6 43 1
8 {} {0.637763690337 0.714353919132 0.32373055165} O7 44 1
8 {} {0.686901534582 0.772328833336 0.450289678424} O8 45 1
14 {} {0.633538668736 0.421944138587 0.43109124011} Si8 46 1
7 {} {0.586814458573 0.370329110843 0.445435727697} N4 47 1
14 {} {0.56781333374 0.322095623689 0.360380790971} Si9 48 1
14 {} {0.562482094806 0.367742744629 0.557529999536} Si10 49 1
7 {} {0.598170483412 0.386262340781 0.63733822916} N5 50 1
7 {} {0.601610703995 0.257861220659 0.318900664287} N6 51 1
1 {} {0.640443590146 0.641635403458 0.551579692657} H22 52 1
1 {} {0.686774646374 0.62895085727 0.471023698501} H23 53 1
1 {} {0.608973710851 0.623406878799 0.303772015099} H24 54 1
1 {} {0.566138953958 0.58919455265 0.60583946261} H25 55 1
1 {} {0.572596383718 0.524108502945 0.50689563073} H26 56 1
1 {} {0.541068480787 0.621695984447 0.49006130906} H27 57 1
1 {} {0.590634791871 0.827212926435 0.450208276416} H28 58 1
1 {} {0.593764670262 0.782548512317 0.552731735443} H29 59 1
1 {} {0.558994442576 0.75350458466 0.465532780744} H30 60 1
1 {} {0.642995089949 0.752626344403 0.285332065226} H31 61 1
1 {} {0.686941045495 0.804922348536 0.496997735083} H32 62 1
1 {} {0.643587568984 0.418131189026 0.331738384119} H33 63 1
1 {} {0.672529193275 0.402633547561 0.48482235492} H34 64 1
1 {} {0.525966329855 0.290307927495 0.392441723751} H35 65 1
1 {} {0.559362796289 0.364991642461 0.280606354925} H36 66 1
1 {} {0.524711963835 0.41686578613 0.566945946449} H37 67 1
1 {} {0.545034896369 0.296872174484 0.566550395027} H38 68 1
1 {} {0.603171520988 0.434212582404 0.656746578914} H39 69 1
1 {} {0.624852767113 0.357496441477 0.655394973751} H40 70 1
1 {} {0.626293994429 0.270034325879 0.275491238238} H41 71 1
1 {} {0.610958478753 0.219758945239 0.359601424924} 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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Atom2 reference AsymmetricAtom
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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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Name string {{}}
Table string {{}}
Type string atom
UseColor int 0
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@data
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