iterations/neb0_image09_iter72.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 {} {0.222966648726 0.524630409404 0.338291013084} C1 1 1
14 {} {0.277116463045 0.486801953574 0.29772647371} Si1 2 1
14 {} {0.175299036429 0.534067144593 0.256548154209} Si2 3 1
8 {} {0.288034106652 0.52264822016 0.201830530086} O1 4 1
8 {} {0.328402950603 0.504250340693 0.350427768871} O2 5 1
6 {} {0.273384256725 0.396221105783 0.288383066485} C2 6 1
6 {} {0.142752001815 0.454677523729 0.237755420323} C3 7 1
8 {} {0.1989075632 0.559357371025 0.160342569681} O3 8 1
8 {} {0.138400758453 0.595483814341 0.280873816004} O4 9 1
14 {} {0.377179253036 0.54800203565 0.37473151543} Si3 10 1
7 {} {0.410813145696 0.488368819845 0.417969949877} N1 11 1
14 {} {0.468464089699 0.482570910739 0.380045303917} Si4 12 1
14 {} {0.381347761012 0.420586951151 0.50047847408} Si5 13 1
7 {} {0.351375320314 0.465525065256 0.5838050858} N2 14 1
7 {} {0.486880937718 0.548070088762 0.445054132142} N3 15 1
1 {} {0.208773859782 0.497085903787 0.396090962641} H1 16 1
1 {} {0.228186640461 0.577349602577 0.361599611774} H2 17 1
1 {} {0.263687803203 0.541651152146 0.169133011946} H3 18 1
1 {} {0.268712948727 0.372574631348 0.35276100252} H4 19 1
1 {} {0.305004562898 0.377772477083 0.261751049643} H5 20 1
1 {} {0.247629713243 0.378436340366 0.244658099767} H6 21 1
1 {} {0.116123311083 0.459445381001 0.187243560108} H7 22 1
1 {} {0.127720311607 0.43607785148 0.300376433059} H8 23 1
1 {} {0.166213800225 0.415606588276 0.214449399683} H9 24 1
1 {} {0.181622830725 0.58308937333 0.117502255662} H10 25 1
1 {} {0.110955534276 0.584716157217 0.308454647759} H11 26 1
1 {} {0.399271796919 0.586306087089 0.280936257122} H12 27 1
1 {} {0.365549159489 0.598585189992 0.433803694881} H13 28 1
1 {} {0.477190574334 0.401604709717 0.435414501872} H14 29 1
1 {} {0.466138787171 0.493920094525 0.295327755294} H15 30 1
1 {} {0.349485725497 0.371331536654 0.445317049339} H16 31 1
1 {} {0.426497265088 0.385373817722 0.533855616814} H17 32 1
1 {} {0.315722673922 0.472514002305 0.5622382124} H18 33 1
1 {} {0.374840255724 0.489281864984 0.626593099148} H19 34 1
1 {} {0.512614832717 0.541429062512 0.333695520544} H20 35 1
1 {} {0.504234961362 0.533657443374 0.481155683269} H21 36 1
6 {} {0.623583092881 0.663561260111 0.478977481734} C4 37 1
14 {} {0.595558647888 0.577481735916 0.438976801512} Si6 38 1
14 {} {0.625174942963 0.7395643678 0.427757102464} Si7 39 1
8 {} {0.607171915452 0.580202993819 0.305459712792} O5 40 1
8 {} {0.605719939524 0.5001188811 0.43873457191} O6 41 1
6 {} {0.529359316486 0.589842569253 0.466213951912} C5 42 1
6 {} {0.587556117454 0.778548615497 0.477126357129} C6 43 1
8 {} {0.633119569506 0.708610219254 0.319666068597} O7 44 1
8 {} {0.680308767794 0.747991369314 0.453134490682} O8 45 1
14 {} {0.627167502255 0.415837419315 0.423742214339} Si8 46 1
7 {} {0.580422376038 0.36760190767 0.439420214727} N4 47 1
14 {} {0.565370901276 0.322095535851 0.354580615446} Si9 48 1
14 {} {0.55880023833 0.371281188674 0.548090111388} Si10 49 1
7 {} {0.593171871993 0.387272190916 0.635929510058} N5 50 1
7 {} {0.59978809056 0.261438555239 0.319106005368} N6 51 1
1 {} {0.615656800531 0.635134720674 0.552372061799} H22 52 1
1 {} {0.655623473703 0.59272514105 0.432058035538} H23 53 1
1 {} {0.614391590391 0.628045648147 0.296412463954} H24 54 1
1 {} {0.512750592331 0.550752618397 0.533648653427} H25 55 1
1 {} {0.520099461078 0.554931397585 0.37470345345} H26 56 1
1 {} {0.52880404107 0.662498521194 0.458032498218} H27 57 1
1 {} {0.590172456224 0.8258729026 0.445899801456} H28 58 1
1 {} {0.591356250648 0.78178798798 0.549661283551} H29 59 1
1 {} {0.558897122421 0.750225656809 0.460513881196} H30 60 1
1 {} {0.640655524625 0.75216862933 0.293185388539} H31 61 1
1 {} {0.682940495 0.798852552496 0.488581777487} H32 62 1
1 {} {0.641445752268 0.422015694511 0.326486773478} H33 63 1
1 {} {0.668563180475 0.404045521312 0.479652597732} H34 64 1
1 {} {0.524665241773 0.29415157002 0.38810747734} H35 65 1
1 {} {0.556329067093 0.366209629844 0.274626304989} H36 66 1
1 {} {0.521260311925 0.41617868134 0.545109162503} H37 67 1
1 {} {0.54265624435 0.301151804866 0.558610120746} H38 68 1
1 {} {0.601106634718 0.437473105109 0.651612038373} H39 69 1
1 {} {0.618522315098 0.357541395207 0.644446962115} H40 70 1
1 {} {0.623688569503 0.271542695799 0.273255284483} H41 71 1
1 {} {0.608317776375 0.223477179217 0.359296262747} 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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@data
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Color string {{#65d9f0}}
Criteria string {{}}
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Table string {{}}
Type string atom
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@data
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