iterations/neb0_image08_iter25.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_image08
@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 {} {0.2213006611 0.525746666101 0.336087989892} C1 1 1
14 {} {0.275214444951 0.488748899631 0.29426934412} Si1 2 1
14 {} {0.174666629699 0.534218989926 0.255097000837} Si2 3 1
8 {} {0.287774521554 0.5216372581 0.196340046284} O1 4 1
8 {} {0.314902842463 0.509355755989 0.365289574542} O2 5 1
6 {} {0.27326608736 0.395541643306 0.287295587662} C2 6 1
6 {} {0.143067198453 0.454526642561 0.237334593872} C3 7 1
8 {} {0.19913461594 0.560287227678 0.160887759559} O3 8 1
8 {} {0.139258334835 0.595228291343 0.282140892385} O4 9 1
14 {} {0.366361109838 0.538161332715 0.369926031053} Si3 10 1
7 {} {0.400246527666 0.474157621544 0.411699930294} N1 11 1
14 {} {0.453570539866 0.47253970121 0.366296496639} Si4 12 1
14 {} {0.380646645208 0.420202844334 0.495452262445} Si5 13 1
7 {} {0.351718229511 0.458623173182 0.580841066179} N2 14 1
7 {} {0.468927437148 0.555714172646 0.363022301206} N3 15 1
1 {} {0.209686839983 0.4971365355 0.394542641647} H1 16 1
1 {} {0.229180173813 0.576570747654 0.360193192434} H2 17 1
1 {} {0.262296584307 0.541961141442 0.165632461688} H3 18 1
1 {} {0.268086975405 0.372505299484 0.353111271797} H4 19 1
1 {} {0.30497841641 0.376464313809 0.260525683786} H5 20 1
1 {} {0.246482780618 0.378495910284 0.242565179573} H6 21 1
1 {} {0.116544656205 0.460754089541 0.187287103348} H7 22 1
1 {} {0.12751489764 0.436828321182 0.299533896104} H8 23 1
1 {} {0.165435168884 0.414663224221 0.213743127964} H9 24 1
1 {} {0.180548823661 0.583194866566 0.117594657997} H10 25 1
1 {} {0.110854368705 0.582849948667 0.308184698815} H11 26 1
1 {} {0.38281520332 0.557821282362 0.280198597132} H12 27 1
1 {} {0.365643890579 0.596810886473 0.43149808959} H13 28 1
1 {} {0.479739278545 0.423467583876 0.421790236393} H14 29 1
1 {} {0.457381633422 0.452332726941 0.270019370767} H15 30 1
1 {} {0.349431493672 0.371313805419 0.454708736793} H16 31 1
1 {} {0.420574414071 0.386626171324 0.533905359801} H17 32 1
1 {} {0.320210978785 0.475193492574 0.569216796461} H18 33 1
1 {} {0.367868814382 0.48917969331 0.624400334164} H19 34 1
1 {} {0.497372384853 0.566329904086 0.328169794265} H20 35 1
1 {} {0.471082879 0.577211751416 0.424306425492} H21 36 1
6 {} {0.64125226257 0.641322276193 0.476619463999} C4 37 1
14 {} {0.602354383917 0.577575320115 0.431661871524} Si6 38 1
14 {} {0.636853303901 0.727266891725 0.431464285339} Si7 39 1
8 {} {0.596181643303 0.584991903765 0.321813323962} O5 40 1
8 {} {0.619857140789 0.501303292762 0.452714022924} O6 41 1
6 {} {0.547832318765 0.583995735412 0.487927816422} C5 42 1
6 {} {0.589005096903 0.777106023439 0.476386457334} C6 43 1
8 {} {0.632396755834 0.715837019586 0.321144850949} O7 44 1
8 {} {0.684297226405 0.768575619825 0.447207108466} O8 45 1
14 {} {0.629859868513 0.423053790911 0.424942241798} Si8 46 1
7 {} {0.584390677308 0.37148809929 0.44350338164} N4 47 1
14 {} {0.56479604823 0.322067997905 0.354599952108} Si9 48 1
14 {} {0.559709194051 0.367950314882 0.549759122155} Si10 49 1
7 {} {0.595137397871 0.386802957692 0.636308855319} N5 50 1
7 {} {0.599766990578 0.259273794379 0.317041778919} N6 51 1
1 {} {0.634991405121 0.64147706749 0.549111186143} H22 52 1
1 {} {0.67509646486 0.622327869885 0.464473769228} H23 53 1
1 {} {0.608908181506 0.626492601645 0.297508003277} H24 54 1
1 {} {0.546188299764 0.575460322568 0.560357249415} H25 55 1
1 {} {0.531527880124 0.54103962652 0.456237066072} H26 56 1
1 {} {0.529917913946 0.630881213068 0.469859082147} H27 57 1
1 {} {0.588234139172 0.827535783855 0.447011189753} H28 58 1
1 {} {0.59102385012 0.782725558124 0.549327776702} H29 59 1
1 {} {0.556886096615 0.753090870516 0.461254824614} H30 60 1
1 {} {0.640222570209 0.753290497848 0.283188784346} H31 61 1
1 {} {0.684529797638 0.803332817569 0.49201544656} H32 62 1
1 {} {0.641250563919 0.418585787144 0.328326398309} H33 63 1
1 {} {0.669028669764 0.403251747511 0.480047029351} H34 64 1
1 {} {0.52310799105 0.290232528828 0.387650348486} H35 65 1
1 {} {0.556659549475 0.365084283226 0.275350023211} H36 66 1
1 {} {0.522770222594 0.417523076724 0.557242577171} H37 67 1
1 {} {0.542497299459 0.298601973975 0.561486778927} H38 68 1
1 {} {0.601441450972 0.435469330179 0.651725034293} H39 69 1
1 {} {0.622137573654 0.357670631426 0.650006957848} H40 70 1
1 {} {0.62442844802 0.270584437253 0.273063528758} H41 71 1
1 {} {0.609352697565 0.221631969013 0.358362005912} 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
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@data
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Color string {{#65d9f0}}
Criteria string {{}}
DisplayLine int 0
IeqJ int 1
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Name string {{}}
Table string {{}}
Type string atom
UseColor int 0
@end
@data
@end