iterations/neb0_image07_iter7.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 {} {0.218138862996 0.526328035583 0.331045574306} C1 1 1
14 {} {0.272115937384 0.489361085903 0.289294340109} Si1 2 1
14 {} {0.171480929787 0.534834723898 0.250026739489} Si2 3 1
8 {} {0.284699090556 0.522406820811 0.191422971384} O1 4 1
8 {} {0.312116236961 0.50969822367 0.360141548661} O2 5 1
6 {} {0.270145774713 0.3961734143 0.282170381492} C2 6 1
6 {} {0.139945796001 0.45509504936 0.232308023813} C3 7 1
8 {} {0.195984068699 0.560701205795 0.155779619902} O3 8 1
8 {} {0.136143142043 0.59586166292 0.276991718021} O4 9 1
14 {} {0.36359940662 0.538440768708 0.365244218353} Si3 10 1
7 {} {0.398311871333 0.475582557086 0.406943835493} N1 11 1
14 {} {0.451557305993 0.473232257101 0.364622527599} Si4 12 1
14 {} {0.377795704189 0.42157453764 0.490088176046} Si5 13 1
7 {} {0.348800324674 0.459174412585 0.57510972069} N2 14 1
7 {} {0.471359511624 0.553812478976 0.367618039588} N3 15 1
1 {} {0.206577926128 0.497696012399 0.389499184891} H1 16 1
1 {} {0.226029017843 0.577130739027 0.35520320203} H2 17 1
1 {} {0.259182440495 0.542530370068 0.16066503485} H3 18 1
1 {} {0.264997496158 0.373164820768 0.348007380697} H4 19 1
1 {} {0.301869792901 0.377104060484 0.255440681207} H5 20 1
1 {} {0.243378879527 0.379038288829 0.237513737775} H6 21 1
1 {} {0.113429990085 0.461277246418 0.182241970149} H7 22 1
1 {} {0.124407344339 0.437335312256 0.294494869383} H8 23 1
1 {} {0.16235972306 0.415281497449 0.208682115446} H9 24 1
1 {} {0.177483677995 0.583730914317 0.112546419073} H10 25 1
1 {} {0.107757688701 0.583567350651 0.30304620597} H11 26 1
1 {} {0.379947505522 0.55851047201 0.275452070057} H12 27 1
1 {} {0.362453612347 0.597329077401 0.426280816229} H13 28 1
1 {} {0.476818956082 0.42209387964 0.418480399074} H14 29 1
1 {} {0.454937689581 0.456526929764 0.269132001974} H15 30 1
1 {} {0.346477550078 0.372261741237 0.449404620988} H16 31 1
1 {} {0.417421171231 0.387163962302 0.528901775586} H17 32 1
1 {} {0.317234927746 0.475686691873 0.564154078257} H18 33 1
1 {} {0.36477875632 0.489564208039 0.619015915229} H19 34 1
1 {} {0.497152489142 0.568644508064 0.326484173368} H20 35 1
1 {} {0.477534655313 0.576356499488 0.427768700923} H21 36 1
6 {} {0.642155912954 0.639514677506 0.481497476726} C4 37 1
14 {} {0.603019346304 0.575874436753 0.434590006377} Si6 38 1
14 {} {0.639705266118 0.726145392836 0.436863599976} Si7 39 1
8 {} {0.599908698122 0.583960707711 0.324153652732} O5 40 1
8 {} {0.622222371046 0.501066646676 0.457991662556} O6 41 1
6 {} {0.547833799388 0.582518542532 0.486357188515} C5 42 1
6 {} {0.592091666773 0.776627465041 0.481526713406} C6 43 1
8 {} {0.635308247462 0.715352138079 0.326264155451} O7 44 1
8 {} {0.68722387013 0.767532699091 0.452454368561} O8 45 1
14 {} {0.632736064697 0.422899221101 0.430103158032} Si8 46 1
7 {} {0.587574739801 0.371024014469 0.448671240745} N4 47 1
14 {} {0.56816779935 0.321196047781 0.35967973663} Si9 48 1
14 {} {0.562568887484 0.367542097116 0.553877808835} Si10 49 1
7 {} {0.598127651733 0.386311086116 0.64154811399} N5 50 1
7 {} {0.602930001276 0.258914947989 0.322320393091} N6 51 1
1 {} {0.637872913861 0.641027025075 0.55462542977} H22 52 1
1 {} {0.676146779515 0.620794640603 0.46918398723} H23 53 1
1 {} {0.612550062166 0.626347000162 0.302265142726} H24 54 1
1 {} {0.546096342868 0.572159955028 0.556706233778} H25 55 1
1 {} {0.527491390796 0.544137325581 0.454619791972} H26 56 1
1 {} {0.531448283334 0.631538606416 0.472381731042} H27 57 1
1 {} {0.591318564137 0.827035925314 0.452109847333} H28 58 1
1 {} {0.594129620167 0.782137687426 0.554471253948} H29 59 1
1 {} {0.56000089664 0.752477097413 0.466317593076} H30 60 1
1 {} {0.643379486231 0.752788524007 0.288354741315} H31 61 1
1 {} {0.687625132731 0.80256032276 0.497050159781} H32 62 1
1 {} {0.644384152601 0.418039673368 0.333372317847} H33 63 1
1 {} {0.67203671695 0.402746212688 0.484956450524} H34 64 1
1 {} {0.526203138965 0.289715331492 0.392622103469} H35 65 1
1 {} {0.559774843717 0.364559402608 0.280204276574} H36 66 1
1 {} {0.525719354604 0.416943644705 0.561333550806} H37 67 1
1 {} {0.545644569659 0.298095728443 0.566593623227} H38 68 1
1 {} {0.604632491058 0.435025964829 0.656774673267} H39 69 1
1 {} {0.625195284311 0.35711228399 0.65494701637} H40 70 1
1 {} {0.627547594149 0.270035425735 0.278244525729} H41 71 1
1 {} {0.61248066185 0.221273224603 0.363551614072} 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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Criteria string {{}}
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Type string atom
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@data
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