iterations/neb0_image06_iter44.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 {} {0.216751907981 0.526624313327 0.328253670761} C1 1 1
14 {} {0.270483256414 0.489416372667 0.286683709926} Si1 2 1
14 {} {0.170104843991 0.5348582673 0.247483221766} Si2 3 1
8 {} {0.282950513698 0.520861988191 0.187864399032} O1 4 1
8 {} {0.310080958551 0.511197977343 0.357633429429} O2 5 1
6 {} {0.268858956452 0.396219443662 0.280469284783} C2 6 1
6 {} {0.138509176717 0.455242841646 0.229726318079} C3 7 1
8 {} {0.19465689627 0.561854891282 0.153957758637} O3 8 1
8 {} {0.134646122224 0.59518549177 0.275701356669} O4 9 1
14 {} {0.361649873335 0.539371008379 0.362597272893} Si3 10 1
7 {} {0.394681546621 0.474358399027 0.403777826175} N1 11 1
14 {} {0.446088650401 0.471279100666 0.351937298002} Si4 12 1
14 {} {0.375963664978 0.421070447697 0.488728989598} Si5 13 1
7 {} {0.346920598855 0.459185616205 0.574030048253} N2 14 1
7 {} {0.455657006135 0.559392082504 0.340028881199} N3 15 1
1 {} {0.205236592843 0.498064552788 0.386805616702} H1 16 1
1 {} {0.224866988765 0.577447461785 0.352131722299} H2 17 1
1 {} {0.257876112781 0.54280738689 0.157766623029} H3 18 1
1 {} {0.263575018135 0.372906975963 0.345981456397} H4 19 1
1 {} {0.30049208293 0.376908748068 0.253744107672} H5 20 1
1 {} {0.242032076649 0.379477538146 0.235695994963} H6 21 1
1 {} {0.111956896408 0.461794226453 0.179812379057} H7 22 1
1 {} {0.12291325781 0.437929084823 0.292119345529} H8 23 1
1 {} {0.160704392147 0.415124380262 0.20633183905} H9 24 1
1 {} {0.175847612305 0.584216611265 0.110484331055} H10 25 1
1 {} {0.106168152123 0.58278188988 0.30157480806} H11 26 1
1 {} {0.378033804039 0.558853276438 0.273249234911} H12 27 1
1 {} {0.361264335186 0.597663328781 0.424516025836} H13 28 1
1 {} {0.475305467257 0.427852241196 0.411704601659} H14 29 1
1 {} {0.451457125196 0.447876899542 0.259176204343} H15 30 1
1 {} {0.344697138267 0.371586051114 0.448039250107} H16 31 1
1 {} {0.416101919314 0.387455881245 0.52645449663} H17 32 1
1 {} {0.315561664765 0.476087695916 0.561978428754} H18 33 1
1 {} {0.36292007106 0.490303770684 0.61706516231} H19 34 1
1 {} {0.491089965574 0.564491999499 0.31804907868} H20 35 1
1 {} {0.455230483813 0.580208284454 0.402976112918} H21 36 1
6 {} {0.647905360699 0.641004637973 0.48384506001} C4 37 1
14 {} {0.609327551596 0.577439394779 0.441833878432} Si6 38 1
14 {} {0.641792053622 0.726643628434 0.438272328233} Si7 39 1
8 {} {0.598782756517 0.585193699128 0.332724783453} O5 40 1
8 {} {0.62613194947 0.500620583739 0.459962439774} O6 41 1
6 {} {0.557466260899 0.584560797812 0.505646009226} C5 42 1
6 {} {0.593519236887 0.776265745712 0.483361685877} C6 43 1
8 {} {0.637959530135 0.714651755171 0.327923721219} O7 44 1
8 {} {0.688756911671 0.769118675621 0.454203053561} O8 45 1
14 {} {0.634732064031 0.422260942512 0.433138714175} Si8 46 1
7 {} {0.588854424717 0.370368612375 0.449863538378} N4 47 1
14 {} {0.569550287234 0.321457702063 0.362652318512} Si9 48 1
14 {} {0.56423907501 0.367351767032 0.558312893262} Si10 49 1
7 {} {0.599758516344 0.385995394898 0.642604906982} N5 50 1
7 {} {0.604056501328 0.258206666538 0.323652647713} N6 51 1
1 {} {0.640513640496 0.640958854236 0.556061985975} H22 52 1
1 {} {0.682156997286 0.623758326576 0.472557498535} H23 53 1
1 {} {0.612729753398 0.624844796185 0.305484654491} H24 54 1
1 {} {0.555727038179 0.57875538504 0.578584069676} H25 55 1
1 {} {0.545232524601 0.535919745342 0.476408170284} H26 56 1
1 {} {0.536803553849 0.62740033684 0.482068984888} H27 57 1
1 {} {0.592681044919 0.826806078132 0.453997355681} H28 58 1
1 {} {0.595619229781 0.782001417574 0.556375558853} H29 59 1
1 {} {0.561217619592 0.752577391029 0.46864296669} H30 60 1
1 {} {0.6448583338 0.752427074787 0.289786079052} H31 61 1
1 {} {0.688970143252 0.803232570305 0.499716154131} H32 62 1
1 {} {0.64569367845 0.417762462266 0.335335773057} H33 63 1
1 {} {0.673869235375 0.402374170918 0.487532719011} H34 64 1
1 {} {0.527712306798 0.289602620925 0.395197974239} H35 65 1
1 {} {0.561242666773 0.364447274268 0.282913105278} H36 66 1
1 {} {0.526940982094 0.41657374304 0.566049758486} H37 67 1
1 {} {0.54701949829 0.297344224302 0.569139707866} H38 68 1
1 {} {0.60565445301 0.434419625887 0.659354771401} H39 69 1
1 {} {0.626637768818 0.356957346996 0.657689347414} H40 70 1
1 {} {0.628699705573 0.269707515266 0.279767003017} H41 71 1
1 {} {0.613530125271 0.220335522931 0.364616026556} 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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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