iterations/neb0_image06_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_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 {} {0.216019422814 0.526717371302 0.327322921876} C1 1 1
14 {} {0.269840531639 0.489624644159 0.285543126375} Si1 2 1
14 {} {0.169336356034 0.535116612326 0.246448640779} Si2 3 1
8 {} {0.282408110787 0.522087134619 0.187343768117} O1 4 1
8 {} {0.309651477294 0.510588325226 0.356577858821} O2 5 1
6 {} {0.268035839885 0.396447925852 0.278936132711} C2 6 1
6 {} {0.137770641491 0.455443109735 0.228657100652} C3 7 1
8 {} {0.193844037651 0.561457547076 0.152445700783} O3 8 1
8 {} {0.133904016681 0.595910095705 0.273896856069} O4 9 1
14 {} {0.361158000921 0.539173403731 0.361591384255} Si3 10 1
7 {} {0.395198512341 0.475323386497 0.402989317199} N1 11 1
14 {} {0.448258726137 0.473276577418 0.357202256942} Si4 12 1
14 {} {0.375478069391 0.421520493669 0.486869299599} Si5 13 1
7 {} {0.34644007033 0.459492128514 0.572181434131} N2 14 1
7 {} {0.464548076255 0.556674365893 0.355541637514} N3 15 1
1 {} {0.20443054244 0.498145019171 0.385836084079} H1 16 1
1 {} {0.223948938477 0.577556339097 0.351365998837} H2 17 1
1 {} {0.257056382709 0.542929495452 0.15692296553} H3 18 1
1 {} {0.262820757658 0.373343706792 0.344658268079} H4 19 1
1 {} {0.299719798706 0.377330993399 0.252159953513} H5 20 1
1 {} {0.241234598238 0.37952481813 0.234186053396} H6 21 1
1 {} {0.11122942119 0.461772999002 0.17866938316} H7 22 1
1 {} {0.122205464153 0.437874679912 0.290928928102} H8 23 1
1 {} {0.160081008666 0.415491087371 0.205133634077} H9 24 1
1 {} {0.175234194816 0.584212862294 0.109146240176} H10 25 1
1 {} {0.105529057372 0.583531322721 0.299859593871} H11 26 1
1 {} {0.377590606916 0.558941317459 0.27187971555} H12 27 1
1 {} {0.360373335265 0.597832242136 0.423078500766} H13 28 1
1 {} {0.47459232778 0.424598396797 0.41317909477} H14 29 1
1 {} {0.451817588318 0.453033949865 0.262144552892} H15 30 1
1 {} {0.344117254278 0.372216291487 0.446286200439} H16 31 1
1 {} {0.41530120819 0.387568331595 0.525393569812} H17 32 1
1 {} {0.314906488892 0.476165332757 0.560687124687} H18 33 1
1 {} {0.362443800574 0.490209222891 0.615733341212} H19 34 1
1 {} {0.493273181934 0.567032000601 0.319719847944} H20 35 1
1 {} {0.467643280132 0.578076641354 0.416889725906} H21 36 1
6 {} {0.646217517934 0.639966501217 0.485129965741} C4 37 1
14 {} {0.607109860484 0.576202578341 0.439990975259} Si6 38 1
14 {} {0.642145943208 0.726152036456 0.43993101594} Si7 39 1
8 {} {0.601130216382 0.584205676002 0.330380834287} O5 40 1
8 {} {0.625482878761 0.500487072876 0.461334726195} O6 41 1
6 {} {0.552306346422 0.582757268964 0.495546089099} C5 42 1
6 {} {0.594244189184 0.776176983046 0.484831112936} C6 43 1
8 {} {0.638034937458 0.714765245421 0.329543950665} O7 44 1
8 {} {0.689470801681 0.767868455494 0.455723029821} O8 45 1
14 {} {0.635193460499 0.422381670972 0.433923993375} Si8 46 1
7 {} {0.589643792879 0.370383397848 0.451576020122} N4 47 1
14 {} {0.570218760807 0.321214559786 0.363521992471} Si9 48 1
14 {} {0.564923287686 0.367196226746 0.558626015228} Si10 49 1
7 {} {0.600373054439 0.38589369789 0.64462969667} N5 50 1
7 {} {0.605001844381 0.258336945311 0.325485968198} N6 51 1
1 {} {0.640531678772 0.640693941636 0.557794239844} H22 52 1
1 {} {0.680347590053 0.62173663048 0.473141840474} H23 53 1
1 {} {0.614186888062 0.625401063942 0.306145748269} H24 54 1
1 {} {0.55167764577 0.574694796481 0.568048044489} H25 55 1
1 {} {0.534693330641 0.540488330591 0.464612450225} H26 56 1
1 {} {0.535150501216 0.629628593799 0.47895680035} H27 57 1
1 {} {0.593471696789 0.826649022037 0.455463439169} H28 58 1
1 {} {0.596335203586 0.781790233682 0.557787043701} H29 59 1
1 {} {0.562078280506 0.752220356921 0.469847224527} H30 60 1
1 {} {0.645578885083 0.75234979579 0.291512072528} H31 61 1
1 {} {0.689754624294 0.802573036831 0.500762997941} H32 62 1
1 {} {0.64650729947 0.417623470729 0.336732076026} H33 63 1
1 {} {0.674385368516 0.402280261178 0.488581410509} H34 64 1
1 {} {0.528390781972 0.289333386971 0.396262663421} H35 65 1
1 {} {0.561970517406 0.364231848273 0.283815608516} H36 66 1
1 {} {0.527798010104 0.416468492874 0.565705634824} H37 67 1
1 {} {0.547786848124 0.297526929889 0.570142448059} H38 68 1
1 {} {0.606614080659 0.434490811928 0.660360254554} H39 69 1
1 {} {0.627322969981 0.35675417543 0.658574562556} H40 70 1
1 {} {0.629632258463 0.269584334667 0.281416536438} H41 71 1
1 {} {0.614525403619 0.220554978854 0.366563339662} 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
@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
IltJ int 0
Length int 1
Name string {{}}
Table string {{}}
Type string atom
UseColor int 0
@end
@data
@end