iterations/neb0_image07_iter41.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 {} {0.27917489785 0.521932210156 0.425400298405} C1 1 1
14 {} {0.323799706567 0.47730800492 0.386862634178} Si1 2 1
14 {} {0.236522135852 0.527830630347 0.350232824087} Si2 3 1
8 {} {0.338646116919 0.455130793218 0.2601807549} O1 4 1
8 {} {0.339139196506 0.55370502993 0.47350104363} O2 5 1
6 {} {0.337500297362 0.381498644057 0.402800873949} C2 6 1
6 {} {0.20859760956 0.446613977728 0.338428192975} C3 7 1
8 {} {0.260102300895 0.582498642308 0.278777659308} O3 8 1
8 {} {0.200571146686 0.563253577046 0.421715313195} O4 9 1
14 {} {0.401134332367 0.533432420953 0.43726269849} Si3 10 1
7 {} {0.349676039308 0.369327709114 0.454301996164} N1 11 1
14 {} {0.270664277574 0.303270408724 -0.0739297610916} Si4 12 1
14 {} {0.415076458329 0.375005923784 0.632770461004} Si5 13 1
7 {} {0.395794731776 0.430430187125 0.728620003253} N2 14 1
7 {} {-0.256495344732 0.764493097045 -0.888088481537} N3 15 1
1 {} {0.274513750827 0.489686752247 0.48483084907} H1 16 1
1 {} {0.302882256024 0.567533395736 0.446207506049} H2 17 1
1 {} {0.327816784705 0.532111509277 0.242619919556} H3 18 1
1 {} {0.329630562721 0.346160052341 0.457366128392} H4 19 1
1 {} {0.36793155135 0.35423485812 0.379520093924} H5 20 1
1 {} {0.310923354351 0.370454582861 0.354207320892} H6 21 1
1 {} {0.181759158835 0.457536275324 0.288839216986} H7 22 1
1 {} {0.190546944404 0.437825682831 0.405412846246} H8 23 1
1 {} {0.226492777933 0.398343604074 0.322443243955} H9 24 1
1 {} {0.230622004923 0.584735499579 0.217006127313} H10 25 1
1 {} {0.167951088266 0.540883506398 0.436814038733} H11 26 1
1 {} {0.408784892625 0.535340003041 0.368146917198} H12 27 1
1 {} {0.442710243489 0.575300646323 0.536802870449} H13 28 1
1 {} {0.535645510061 0.705337148194 0.289372974152} H14 29 1
1 {} {0.427042665529 0.0179940155376 0.0264724804496} H15 30 1
1 {} {0.389543938165 0.300914311111 0.600613536368} H16 31 1
1 {} {0.484815132866 0.372606946245 0.623430338366} H17 32 1
1 {} {0.377470931794 0.468877784067 0.681127678474} H18 33 1
1 {} {0.414058845372 0.485087159999 0.732369214186} H19 34 1
1 {} {0.259477879416 0.394019234048 0.162240300159} H20 35 1
1 {} {-0.605096813517 0.774566572774 -0.748520058922} H21 36 1
6 {} {0.799313125721 0.723176218223 0.374957603281} C4 37 1
14 {} {0.793516510159 0.685957305971 0.587034282403} Si6 38 1
14 {} {0.612721927612 0.774597518302 0.303984059614} Si7 39 1
8 {} {0.416116173 0.664243382309 0.540888311467} O5 40 1
8 {} {0.668843230144 0.511446124932 0.346509960411} O6 41 1
6 {} {0.970238624614 0.727993178814 1.29839957197} C5 42 1
6 {} {0.532732031651 0.779530569678 0.374869240871} C6 43 1
8 {} {0.574239897511 0.728986009186 0.203663081828} O7 44 1
8 {} {0.638147219529 0.873097551127 0.297804777645} O8 45 1
14 {} {0.588840050814 0.415063667177 0.354685750183} Si8 46 1
7 {} {0.521274841996 0.372270899371 0.309967595056} N4 47 1
14 {} {0.510279025356 0.332776012422 0.267810900928} Si9 48 1
14 {} {0.510956363418 0.372576547006 0.496793500589} Si10 49 1
7 {} {0.554585029591 0.390726115518 0.484552404835} N5 50 1
7 {} {0.523737461839 0.241998761506 0.168948878317} N6 51 1
1 {} {0.645068197507 0.663451917511 0.403354663868} H22 52 1
1 {} {0.847804917303 0.790243634294 0.429402071335} H23 53 1
1 {} {0.479065119167 0.58517407231 0.247813735672} H24 54 1
1 {} {0.895227991919 0.92040732511 1.41636897537} H25 55 1
1 {} {1.40363347615 0.171126212697 1.45195903848} H26 56 1
1 {} {0.667334451754 0.417136044163 0.728771925885} H27 57 1
1 {} {0.52853739184 0.832402986365 0.337249348639} H28 58 1
1 {} {0.529635355164 0.799211719209 0.448880659787} H29 59 1
1 {} {0.493607815903 0.772756027918 0.361253296932} H30 60 1
1 {} {0.571590409994 0.756477984332 0.148284267767} H31 61 1
1 {} {0.626660922098 0.856690057024 0.395588192452} H32 62 1
1 {} {0.57697525958 0.425493858157 0.217496370848} H33 63 1
1 {} {0.62509795659 0.401553866101 0.39433024879} H34 64 1
1 {} {0.466639260521 0.301941811259 0.294614756006} H35 65 1
1 {} {0.495804407155 0.379729151493 0.188875119373} H36 66 1
1 {} {0.473025892114 0.4255044147 0.581128597984} H37 67 1
1 {} {0.482359368979 0.289247023125 0.471024916531} H38 68 1
1 {} {0.5322448888 0.431638654274 0.56733772339} H39 69 1
1 {} {0.579821613216 0.367005541837 0.576052833183} H40 70 1
1 {} {0.552459512559 0.277173938718 0.152156769702} H41 71 1
1 {} {0.534114150924 0.213214858566 0.210832156302} 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
Key int 0
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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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Table string {{}}
Type string atom
UseColor int 0
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@data
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