iterations/neb0_image09_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_image09
@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 {} {0.223717370201 0.525310996896 0.340055785116} C1 1 1
14 {} {0.277720091031 0.488341027051 0.298288660051} Si1 2 1
14 {} {0.177051492872 0.533784289681 0.259034645262} Si2 3 1
8 {} {0.290265903108 0.521395045979 0.200426604971} O1 4 1
8 {} {0.317646485835 0.508730057217 0.369246973182} O2 5 1
6 {} {0.275716089912 0.395132669812 0.29119611489} C2 6 1
6 {} {0.145499644576 0.45405707833 0.241297370859} C3 7 1
8 {} {0.201552620121 0.559707403009 0.16482572466} O3 8 1
8 {} {0.141697903761 0.594846025281 0.285985911739} O4 9 1
14 {} {0.369240257168 0.537315789368 0.374140414697} Si3 10 1
7 {} {0.403669154797 0.474440119018 0.416635933709} N1 11 1
14 {} {0.455560773056 0.470264734945 0.371588404388} Si4 12 1
14 {} {0.383473652799 0.420499889437 0.498703403902} Si5 13 1
7 {} {0.354409258587 0.458196257508 0.584016497113} N2 14 1
7 {} {0.470051293393 0.553671847813 0.366921732128} N3 15 1
1 {} {0.212144234763 0.496670495031 0.398518267062} H1 16 1
1 {} {0.231593280997 0.576109961602 0.364227102633} H2 17 1
1 {} {0.264744786316 0.541503236328 0.16968653305} H3 18 1
1 {} {0.270567352633 0.372139213373 0.357044302534} H4 19 1
1 {} {0.307439968607 0.37608311439 0.264466685679} H5 20 1
1 {} {0.248945022682 0.378010614994 0.246537606439} H6 21 1
1 {} {0.118991548227 0.460253744442 0.191253232925} H7 22 1
1 {} {0.129979440396 0.436310305969 0.303514029463} H8 23 1
1 {} {0.167924199305 0.41425469816 0.217700844912} H9 24 1
1 {} {0.183053573444 0.582710274384 0.12157278805} H10 25 1
1 {} {0.113323118014 0.582537171891 0.312078570489} H11 26 1
1 {} {0.385439923126 0.557486883332 0.284467844142} H12 27 1
1 {} {0.368016786212 0.596307327886 0.435326015885} H13 28 1
1 {} {0.482195520419 0.421611563977 0.427005161892} H14 29 1
1 {} {0.460555703317 0.455016281647 0.277761107174} H15 30 1
1 {} {0.352010234617 0.371189339147 0.458585302203} H16 31 1
1 {} {0.423004175635 0.386101801662 0.537997912098} H17 32 1
1 {} {0.322748164064 0.474652422938 0.57321820793} H18 33 1
1 {} {0.370358601179 0.488577693711 0.628164620431} H19 34 1
1 {} {0.501261561094 0.567284159241 0.335565641376} H20 35 1
1 {} {0.476916809045 0.576451976067 0.430206180509} H21 36 1
6 {} {0.636937219762 0.640616142586 0.472291612255} C4 37 1
14 {} {0.598469193776 0.577510876923 0.426775554547} Si6 38 1
14 {} {0.634185126612 0.727051374478 0.427921941955} Si7 39 1
8 {} {0.594068234395 0.584828180054 0.315544584727} O5 40 1
8 {} {0.616576371207 0.502108896861 0.448760156452} O6 41 1
6 {} {0.547775810018 0.586306503845 0.483820628573} C5 42 1
6 {} {0.586512035137 0.777674006431 0.472459870058} C6 43 1
8 {} {0.629802293277 0.716316907111 0.317176166012} O7 44 1
8 {} {0.681646577277 0.768586481809 0.443406787222} O8 45 1
14 {} {0.627253418798 0.423977129695 0.421013936462} Si8 46 1
7 {} {0.582015786885 0.371967652117 0.439667589167} N4 47 1
14 {} {0.562477857526 0.322339617746 0.350693612165} Si9 48 1
14 {} {0.557088803595 0.368535687616 0.545263286688} Si10 49 1
7 {} {0.592627144884 0.387319581869 0.632550959873} N5 50 1
7 {} {0.597402075839 0.259995448974 0.313387131322} N6 51 1
1 {} {0.632250436409 0.641986221148 0.54540750464} H22 52 1
1 {} {0.670758856941 0.621939951867 0.460139598132} H23 53 1
1 {} {0.606927313374 0.627378249361 0.29331187834} H24 54 1
1 {} {0.541220561131 0.573427715815 0.55133180753} H25 55 1
1 {} {0.529706164917 0.542827091798 0.451646923056} H26 56 1
1 {} {0.526750643166 0.632079692458 0.464107783516} H27 57 1
1 {} {0.585744344805 0.828084491596 0.443072540125} H28 58 1
1 {} {0.588558285374 0.783146838976 0.545425559976} H29 59 1
1 {} {0.554426626935 0.753492619862 0.45730824625} H30 60 1
1 {} {0.637812311537 0.753837494297 0.279300458835} H31 61 1
1 {} {0.682046135159 0.803603836482 0.488044859703} H32 62 1
1 {} {0.638804207163 0.419022832803 0.324314492982} H33 63 1
1 {} {0.666455257735 0.403724545121 0.475928773017} H34 64 1
1 {} {0.520637540939 0.290667619915 0.383558228019} H35 65 1
1 {} {0.554207077299 0.365582965602 0.271175032849} H36 66 1
1 {} {0.520354356323 0.417874704805 0.552749351569} H37 67 1
1 {} {0.540057984169 0.299121482449 0.557532023101} H38 68 1
1 {} {0.599049037062 0.436025833533 0.647737329809} H39 69 1
1 {} {0.619660758777 0.358113260845 0.645985061923} H40 70 1
1 {} {0.622004985322 0.271047669119 0.269169219378} H41 71 1
1 {} {0.606921020871 0.222227851783 0.35456549855} 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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Table string {{}}
Type string atom
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@data
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