iterations/neb0_image01_iter32.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_image01
@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 {} {0.202551504836 0.529217989293 0.305576379545} C1 1 1
14 {} {0.256426546896 0.492093737063 0.263754885632} Si1 2 1
14 {} {0.155845899402 0.537637741711 0.224647413006} Si2 3 1
8 {} {0.268979857131 0.525115338979 0.165824429793} O1 4 1
8 {} {0.296495115659 0.512275176814 0.334579033884} O2 5 1
6 {} {0.254448327726 0.398918638391 0.256879231101} C2 6 1
6 {} {0.124250302558 0.457987714344 0.2069260056} C3 7 1
8 {} {0.180276368823 0.563365264702 0.130249329675} O3 8 1
8 {} {0.120515589324 0.598750592594 0.251889945437} O4 9 1
14 {} {0.347937864886 0.541403274612 0.339848956473} Si3 10 1
7 {} {0.382717001876 0.478551629297 0.381649518459} N1 11 1
14 {} {0.437141504099 0.476906438524 0.340771156714} Si4 12 1
14 {} {0.362300118454 0.424260279674 0.464336157829} Si5 13 1
7 {} {0.333103225042 0.462011793463 0.549726669049} N2 14 1
7 {} {0.459182263175 0.55659685502 0.34691816198} N3 15 1
1 {} {0.1908837183 0.500632835965 0.364034706007} H1 16 1
1 {} {0.210393834417 0.580076519054 0.3296579944} H2 17 1
1 {} {0.2435174177 0.545445196131 0.135156600228} H3 18 1
1 {} {0.24928411864 0.375899615225 0.322695230117} H4 19 1
1 {} {0.286164906264 0.379887055452 0.23013053783} H5 20 1
1 {} {0.227662731288 0.381916847532 0.212158389548} H6 21 1
1 {} {0.0977368360529 0.464246768252 0.156861375918} H7 22 1
1 {} {0.108688378295 0.440313580694 0.269124921694} H8 23 1
1 {} {0.146610921093 0.418115488905 0.183322046946} H9 24 1
1 {} {0.161795106874 0.586636658315 0.0872284258321} H10 25 1
1 {} {0.0921284255335 0.586332709597 0.277727789426} H11 26 1
1 {} {0.364346100558 0.561458474227 0.250064247249} H12 27 1
1 {} {0.346742683766 0.600206824585 0.400926923873} H13 28 1
1 {} {0.461066307599 0.424357960028 0.393198280177} H14 29 1
1 {} {0.439180535025 0.459582034166 0.243960755364} H15 30 1
1 {} {0.33084405632 0.375154470075 0.423950051023} H16 31 1
1 {} {0.401769981018 0.39000326602 0.503532521623} H17 32 1
1 {} {0.301464901047 0.478458874392 0.538655911602} H18 33 1
1 {} {0.349045989126 0.492506313968 0.593634616024} H19 34 1
1 {} {0.481963506135 0.571546492139 0.300919043244} H20 35 1
1 {} {0.465024136491 0.578850505402 0.40691461964} H21 36 1
6 {} {0.657682898761 0.636767414517 0.507023175868} C4 37 1
14 {} {0.618209349097 0.572844673684 0.459239121351} Si6 38 1
14 {} {0.655340360413 0.723380862807 0.462057444959} Si7 39 1
8 {} {0.615980875518 0.581029891888 0.349572013686} O5 40 1
8 {} {0.638054898275 0.4981520468 0.483597840935} O6 41 1
6 {} {0.561054410734 0.578901358527 0.508308159715} C5 42 1
6 {} {0.607720648905 0.773809085789 0.506821208336} C6 43 1
8 {} {0.65136788805 0.712435467877 0.351584358103} O7 44 1
8 {} {0.702855884997 0.76493659327 0.477702586883} O8 45 1
14 {} {0.648562525977 0.420234338956 0.455649810892} Si8 46 1
7 {} {0.603169984406 0.368087861695 0.473676127166} N4 47 1
14 {} {0.58357992867 0.318892170728 0.385153867249} Si9 48 1
14 {} {0.578506197906 0.364582963985 0.580076818621} Si10 49 1
7 {} {0.613639146367 0.383430046646 0.667146082996} N5 50 1
7 {} {0.61856991914 0.256139761752 0.347801381997} N6 51 1
1 {} {0.653613467314 0.638267093526 0.580108715484} H22 52 1
1 {} {0.691767186611 0.618084743272 0.494466810465} H23 53 1
1 {} {0.628228938315 0.623419616771 0.327604771038} H24 54 1
1 {} {0.561104997323 0.56905521681 0.580485917027} H25 55 1
1 {} {0.538980459911 0.541937704076 0.47657261277} H26 56 1
1 {} {0.546576091483 0.628814482776 0.497364586315} H27 57 1
1 {} {0.606962857638 0.824264150375 0.477472992704} H28 58 1
1 {} {0.609821561303 0.779326638007 0.579783026398} H29 59 1
1 {} {0.575627036392 0.749673904134 0.491764336684} H30 60 1
1 {} {0.659161999671 0.749959470597 0.31364381718} H31 61 1
1 {} {0.703250813441 0.799814195613 0.52256282781} H32 62 1
1 {} {0.660057480403 0.415161400879 0.358881142244} H33 63 1
1 {} {0.687732956215 0.399764390011 0.51045082732} H34 64 1
1 {} {0.541805665852 0.286935083811 0.417959040276} H35 65 1
1 {} {0.575433426604 0.361693967146 0.305491250048} H36 66 1
1 {} {0.541213212794 0.413837802227 0.586369450188} H37 67 1
1 {} {0.561388663135 0.295085119438 0.591732224365} H38 68 1
1 {} {0.620225267925 0.432045172333 0.681844410427} H39 69 1
1 {} {0.640720206297 0.35439098087 0.680239036392} H40 70 1
1 {} {0.643152524975 0.267175126538 0.303357534392} H41 71 1
1 {} {0.628072047204 0.218251236377 0.388810547009} 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
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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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Name string {{}}
Table string {{}}
Type string atom
UseColor int 0
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@data
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