iterations/neb0_image08_iter24.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 {} {0.22119905279 0.525762765438 0.335921727348} C1 1 1
14 {} {0.275125447641 0.488775173356 0.294123529757} Si1 2 1
14 {} {0.174553815413 0.534233566984 0.254927136555} Si2 3 1
8 {} {0.287681106483 0.521712852469 0.196211419307} O1 4 1
8 {} {0.314884610224 0.509299002671 0.365087035717} O2 5 1
6 {} {0.273163151134 0.395566569246 0.287112667808} C2 6 1
6 {} {0.142960513308 0.45454098115 0.237173128323} C3 7 1
8 {} {0.199027724377 0.560268035896 0.160701139265} O3 8 1
8 {} {0.139153699868 0.595263704906 0.281939276981} O4 9 1
14 {} {0.366352536149 0.538152524712 0.369830507521} Si3 10 1
7 {} {0.400288284346 0.474341234645 0.411796091883} N1 11 1
14 {} {0.453703749295 0.472442952609 0.366913075488} Si4 12 1
14 {} {0.380620874813 0.420391128957 0.495195706775} Si5 13 1
7 {} {0.351663895232 0.458637239582 0.58052285546} N2 14 1
7 {} {0.469782752408 0.555323271252 0.364463184297} N3 15 1
1 {} {0.209583660969 0.497149938866 0.394382161768} H1 16 1
1 {} {0.229067699829 0.576593788022 0.36004573772} H2 17 1
1 {} {0.262194986756 0.541978161724 0.165488708694} H3 18 1
1 {} {0.26798976852 0.372546542104 0.352933598312} H4 19 1
1 {} {0.304876345104 0.376499190392 0.260347803575} H5 20 1
1 {} {0.246381184228 0.378507907248 0.242394101248} H6 21 1
1 {} {0.116441605448 0.460760519541 0.187121150438} H7 22 1
1 {} {0.127413099635 0.436829572429 0.299370378224} H8 23 1
1 {} {0.165339710155 0.414696377265 0.213573660095} H9 24 1
1 {} {0.18045881716 0.583203606152 0.117426948404} H10 25 1
1 {} {0.110756003574 0.582907529114 0.307994110013} H11 26 1
1 {} {0.38277939333 0.557869462006 0.280132783472} H12 27 1
1 {} {0.365522722591 0.596803104803 0.431286470087} H13 28 1
1 {} {0.479677710883 0.423041966978 0.422023734939} H14 29 1
1 {} {0.457471300803 0.453230706012 0.270689379889} H15 30 1
1 {} {0.349395072988 0.371475876458 0.45447373063} H16 31 1
1 {} {0.420458073997 0.386653669289 0.533726162699} H17 32 1
1 {} {0.320128636418 0.475196044279 0.569027897497} H18 33 1
1 {} {0.367783558001 0.489164054683 0.624174730611} H19 34 1
1 {} {0.497791715013 0.566684630471 0.328966079321} H20 35 1
1 {} {0.472792087388 0.576901853553 0.425570708413} H21 36 1
6 {} {0.64083201161 0.641046927409 0.47675703849} C4 37 1
14 {} {0.602113377379 0.57734623558 0.431134142346} Si6 38 1
14 {} {0.63687441461 0.727092508872 0.431692727626} Si7 39 1
8 {} {0.596412758476 0.584896718826 0.321407642} O5 40 1
8 {} {0.619752826446 0.501280197154 0.452909374407} O6 41 1
6 {} {0.547397954452 0.584128263039 0.486832907213} C5 42 1
6 {} {0.589100040254 0.777105848345 0.476568839062} C6 43 1
8 {} {0.632461768837 0.715836007464 0.321339361295} O7 44 1
8 {} {0.684357998625 0.76841445617 0.44742640811} O8 45 1
14 {} {0.629924946301 0.42316100932 0.425159419006} Si8 46 1
7 {} {0.584482184755 0.371447566268 0.443543055031} N4 47 1
14 {} {0.564932241645 0.322064148801 0.354798680677} Si9 48 1
14 {} {0.559811740658 0.367966317144 0.549910404504} Si10 49 1
7 {} {0.59521517123 0.386807505588 0.636506123045} N5 50 1
7 {} {0.599872035814 0.259288905755 0.317237235539} N6 51 1
1 {} {0.63500919757 0.641475254075 0.549361853218} H22 52 1
1 {} {0.674640769733 0.622046640752 0.464529255663} H23 53 1
1 {} {0.609126251848 0.626523742177 0.297645030001} H24 54 1
1 {} {0.545524748363 0.57471806124 0.558873788962} H25 55 1
1 {} {0.530611525095 0.541754222674 0.455273105682} H26 56 1
1 {} {0.529754953217 0.631051924307 0.469470779759} H27 57 1
1 {} {0.588327051287 0.82754333332 0.447188659788} H28 58 1
1 {} {0.591122254424 0.782703632625 0.549512217038} H29 59 1
1 {} {0.556990741994 0.753066466056 0.461428384005} H30 60 1
1 {} {0.64033539466 0.753285909789 0.283393672186} H31 61 1
1 {} {0.684625611193 0.803258467656 0.492179631897} H32 62 1
1 {} {0.641351963861 0.41858254226 0.328510189986} H33 63 1
1 {} {0.669096077065 0.403268932359 0.480169648674} H34 64 1
1 {} {0.523211768229 0.290231607453 0.387797864189} H35 65 1
1 {} {0.556765482785 0.365052703648 0.275520309747} H36 66 1
1 {} {0.522826644792 0.417515950599 0.557199384932} H37 67 1
1 {} {0.542599584067 0.298604770307 0.561650944994} H38 68 1
1 {} {0.601554890824 0.435414205461 0.651861651966} H39 69 1
1 {} {0.622178823185 0.357702752659 0.650114420599} H40 70 1
1 {} {0.624551805059 0.270584985342 0.273227859563} H41 71 1
1 {} {0.609466479435 0.221628723955 0.358607595408} 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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Atom2 reference AsymmetricAtom
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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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Table string {{}}
Type string atom
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@data
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