iterations/neb0_image09_iter13.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 {} {0.22362309911 0.525313621589 0.339861968834} C1 1 1
14 {} {0.277597197347 0.488364634899 0.298101274733} Si1 2 1
14 {} {0.176943012848 0.53379448363 0.258875776023} Si2 3 1
8 {} {0.290161241964 0.52142182649 0.200245828474} O1 4 1
8 {} {0.317499871849 0.508708850319 0.369069781142} O2 5 1
6 {} {0.275610387624 0.395146303182 0.29103301002} C2 6 1
6 {} {0.145396105937 0.454076252814 0.241122248865} C3 7 1
8 {} {0.201444195182 0.559717906279 0.1646423392} O3 8 1
8 {} {0.141583242757 0.594891110115 0.285801929085} O4 9 1
14 {} {0.369035636567 0.537552420362 0.373932374872} Si3 10 1
7 {} {0.403184268826 0.474310850111 0.416406651334} N1 11 1
14 {} {0.456141564655 0.470894022255 0.372036274901} Si4 12 1
14 {} {0.383271446587 0.42031795325 0.498791365264} Si5 13 1
7 {} {0.354273220788 0.458266590789 0.583912734328} N2 14 1
7 {} {0.472787366252 0.554790130971 0.369733666166} N3 15 1
1 {} {0.212029230879 0.496691594472 0.398349995018} H1 16 1
1 {} {0.231478650335 0.576138076253 0.364053625298} H2 17 1
1 {} {0.264630654506 0.541523867288 0.169510720945} H3 18 1
1 {} {0.270453973835 0.372161570255 0.35687544132} H4 19 1
1 {} {0.307328044081 0.376108503195 0.264277313144} H5 20 1
1 {} {0.248832014889 0.378033952617 0.246346740718} H6 21 1
1 {} {0.118878825584 0.460270278058 0.191071148302} H7 22 1
1 {} {0.129869614115 0.436334389513 0.303322744506} H8 23 1
1 {} {0.16780959426 0.414276133181 0.217519223636} H9 24 1
1 {} {0.182939869638 0.582735583638 0.121382327856} H10 25 1
1 {} {0.113208035624 0.582554227056 0.311900475751} H11 26 1
1 {} {0.38530568446 0.557463413719 0.28422765277} H12 27 1
1 {} {0.367919620513 0.596297283631 0.435147621315} H13 28 1
1 {} {0.482071868456 0.421638408986 0.426730428234} H14 29 1
1 {} {0.460340858795 0.454619106065 0.276756484152} H15 30 1
1 {} {0.351899545359 0.371196022297 0.458393684641} H16 31 1
1 {} {0.422880582439 0.386143524724 0.537791780565} H17 32 1
1 {} {0.322653102629 0.474661376987 0.573027854924} H18 33 1
1 {} {0.370249650801 0.488584029464 0.627968763872} H19 34 1
1 {} {0.500659103251 0.566878170453 0.335285210413} H20 35 1
1 {} {0.477699500091 0.575823066882 0.430847317245} H21 36 1
6 {} {0.637313415717 0.640879454089 0.47267088801} C4 37 1
14 {} {0.599161158188 0.577449291688 0.425792354694} Si6 38 1
14 {} {0.634274055458 0.727139941378 0.427932847333} Si7 39 1
8 {} {0.594273138517 0.585069867527 0.316203210277} O5 40 1
8 {} {0.616802194698 0.501815655429 0.448958751446} O6 41 1
6 {} {0.544961269816 0.58564792162 0.481390839025} C5 42 1
6 {} {0.586628994837 0.777596579468 0.47265189063} C6 43 1
8 {} {0.629919784177 0.716328428997 0.317412630926} O7 44 1
8 {} {0.681795031796 0.768593720553 0.443592741488} O8 45 1
14 {} {0.627386018174 0.423977309445 0.42127356065} Si8 46 1
7 {} {0.582081118892 0.371876898819 0.439524989482} N4 47 1
14 {} {0.562566259051 0.322515821598 0.350913361152} Si9 48 1
14 {} {0.557383292699 0.368490122623 0.545875657643} Si10 49 1
7 {} {0.592720316355 0.387280431232 0.632691426233} N5 50 1
7 {} {0.597526104716 0.259936730707 0.313546388426} N6 51 1
1 {} {0.63238936473 0.641955679963 0.545533404163} H22 52 1
1 {} {0.671061557562 0.621969684414 0.460344215438} H23 53 1
1 {} {0.606924194278 0.62710658463 0.293642985448} H24 54 1
1 {} {0.541480174743 0.573542903911 0.552017458209} H25 55 1
1 {} {0.528014575877 0.543600699278 0.450514784673} H26 56 1
1 {} {0.5270411703 0.63159189961 0.464530372445} H27 57 1
1 {} {0.585864959011 0.82805387543 0.443253006034} H28 58 1
1 {} {0.588670284035 0.783132206051 0.545598917721} H29 59 1
1 {} {0.554544991687 0.753477685608 0.457486991514} H30 60 1
1 {} {0.637914649905 0.753781139954 0.279516603383} H31 61 1
1 {} {0.682158399924 0.803592533028 0.488229419596} H32 62 1
1 {} {0.638912918702 0.419006662587 0.324500023822} H33 63 1
1 {} {0.666566718484 0.403716121851 0.476090052035} H34 64 1
1 {} {0.520743036635 0.290634609593 0.38375058193} H35 65 1
1 {} {0.55432431838 0.365528090167 0.271400308477} H36 66 1
1 {} {0.520396471721 0.417926419829 0.552871412022} H37 67 1
1 {} {0.540156921348 0.299104151404 0.557668563356} H38 68 1
1 {} {0.599156566168 0.435906380272 0.647871662032} H39 69 1
1 {} {0.619696112598 0.358176551403 0.646102015229} H40 70 1
1 {} {0.622131344868 0.271030086249 0.269323393349} H41 71 1
1 {} {0.607047083429 0.222171290679 0.354776631943} 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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Atom1 reference AsymmetricAtom
Atom2 reference AsymmetricAtom
Key int 0
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@end
@Columns Bond
AsymmetricBond reference AsymmetricBond
Atom1 reference Atom
Atom2 reference Atom
CellOffset2 int {{0 0 0}}
Key int 0
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Color string {{#65d9f0}}
Criteria string {{}}
DisplayLine int 0
IeqJ int 1
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Name string {{}}
Table string {{}}
Type string atom
UseColor int 0
@end
@data
@end