iterations/neb0_image01_iter50.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 {} {0.202622874892 0.529251242785 0.305236826904} C1 1 1
14 {} {0.256467360208 0.49186936207 0.26352465241} Si1 2 1
14 {} {0.155878127075 0.537593503773 0.224601926529} Si2 3 1
8 {} {0.26885146341 0.524362615613 0.165254311192} O1 4 1
8 {} {0.296692779166 0.511957768814 0.333997033399} O2 5 1
6 {} {0.254356236761 0.398625349098 0.257006549725} C2 6 1
6 {} {0.124183218438 0.458035461121 0.206971975896} C3 7 1
8 {} {0.18018688051 0.563171698438 0.130002897676} O3 8 1
8 {} {0.120733162475 0.598571580433 0.252535413933} O4 9 1
14 {} {0.348020785181 0.541389755489 0.339827188072} Si3 10 1
7 {} {0.382852306196 0.478766171292 0.381837639072} N1 11 1
14 {} {0.437292855537 0.476815909438 0.340936853943} Si4 12 1
14 {} {0.362365713547 0.424266628284 0.464283991978} Si5 13 1
7 {} {0.332949672965 0.461757438131 0.549665344038} N2 14 1
7 {} {0.459410567306 0.556351768601 0.347389645068} N3 15 1
1 {} {0.190901132702 0.500831415991 0.363864299745} H1 16 1
1 {} {0.210528910968 0.58016086068 0.329196538588} H2 17 1
1 {} {0.243527517478 0.545419725053 0.13486750381} H3 18 1
1 {} {0.249151075555 0.375577834831 0.322763163102} H4 19 1
1 {} {0.286049427853 0.37956323764 0.23029443455} H5 20 1
1 {} {0.227554450505 0.381807808992 0.212213760731} H6 21 1
1 {} {0.0977156362995 0.464495927267 0.156888401705} H7 22 1
1 {} {0.108543326537 0.440550461982 0.269146817873} H8 23 1
1 {} {0.146391402851 0.417999963667 0.183388953921} H9 24 1
1 {} {0.161659457127 0.586783303334 0.0872451956119} H10 25 1
1 {} {0.0921596537802 0.585933789418 0.277965057106} H11 26 1
1 {} {0.364500537635 0.561629249522 0.250275260595} H12 27 1
1 {} {0.34663756534 0.600070798097 0.400840580241} H13 28 1
1 {} {0.461010807501 0.424027436087 0.393000911439} H14 29 1
1 {} {0.439156544629 0.459567128081 0.244196504945} H15 30 1
1 {} {0.330970117688 0.375155518645 0.423631402725} H16 31 1
1 {} {0.401880570763 0.389887285689 0.503403173403} H17 32 1
1 {} {0.30136676454 0.478088196886 0.538279099011} H18 33 1
1 {} {0.348814634882 0.492617440917 0.593470569653} H19 34 1
1 {} {0.482156682947 0.571464376511 0.30096063203} H20 35 1
1 {} {0.465310172361 0.578777092446 0.406832037833} H21 36 1
6 {} {0.657711229518 0.637158659103 0.507078232813} C4 37 1
14 {} {0.618233286284 0.572943041967 0.459629287934} Si6 38 1
14 {} {0.65532754659 0.723542406568 0.461840609547} Si7 39 1
8 {} {0.616038129017 0.580993821971 0.349887991339} O5 40 1
8 {} {0.638364179307 0.498434466022 0.484073872214} O6 41 1
6 {} {0.561027989054 0.57883143817 0.508619791213} C5 42 1
6 {} {0.607683097132 0.773973500092 0.506530092596} C6 43 1
8 {} {0.652042011577 0.712331963077 0.35140638394} O7 44 1
8 {} {0.702764014806 0.765711758152 0.477483738877} O8 45 1
14 {} {0.648616479189 0.420373873298 0.456057731255} Si8 46 1
7 {} {0.603194553647 0.368283724192 0.473689577124} N4 47 1
14 {} {0.583550628813 0.319194299651 0.385179215907} Si9 48 1
14 {} {0.578486963643 0.364343044896 0.580132392775} Si10 49 1
7 {} {0.613522935868 0.383340065948 0.667384351354} N5 50 1
7 {} {0.618381940991 0.256407437289 0.347584350267} N6 51 1
1 {} {0.653770917991 0.638565086649 0.580146428854} H22 52 1
1 {} {0.691812301054 0.61860593556 0.494193413344} H23 53 1
1 {} {0.62825226586 0.623250577313 0.327695336744} H24 54 1
1 {} {0.560836800349 0.569234546948 0.580893089305} H25 55 1
1 {} {0.538968149013 0.541755982573 0.477049140657} H26 56 1
1 {} {0.546417945168 0.628627729577 0.497411476031} H27 57 1
1 {} {0.606868700991 0.824544385135 0.47738924669} H28 58 1
1 {} {0.609912127739 0.779490884763 0.579532794436} H29 59 1
1 {} {0.575499474316 0.749933795804 0.491894134387} H30 60 1
1 {} {0.659437456895 0.749979024726 0.313451232474} H31 61 1
1 {} {0.703141320164 0.800152866005 0.522898615528} H32 62 1
1 {} {0.660118258138 0.41530685247 0.359210456507} H33 63 1
1 {} {0.687830230629 0.399705245579 0.510857103804} H34 64 1
1 {} {0.541701842825 0.287370397171 0.418018464991} H35 65 1
1 {} {0.575400765243 0.361901287482 0.305503369241} H36 66 1
1 {} {0.540982936781 0.413198940343 0.586554791371} H37 67 1
1 {} {0.561641196732 0.294636556257 0.591560060731} H38 68 1
1 {} {0.620067332536 0.432177819309 0.681520208575} H39 69 1
1 {} {0.64067073254 0.354540648086 0.680428279685} H40 70 1
1 {} {0.642794016111 0.267199410742 0.302983475532} H41 71 1
1 {} {0.627757714109 0.218066483659 0.388242907997} 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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@end
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Atom1 reference AsymmetricAtom
Atom2 reference AsymmetricAtom
Key int 0
Order 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
@end
@data
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Color string {{#65d9f0}}
Criteria string {{}}
DisplayLine int 0
IeqJ int 1
IgtJ int 0
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Name string {{}}
Table string {{}}
Type string atom
UseColor int 0
@end
@data
@end