iterations/neb0_image01_iter64.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 {} {0.202860526272 0.52917121208 0.304919137212} C1 1 1
14 {} {0.256490216846 0.491421958939 0.263168544387} Si1 2 1
14 {} {0.155943133975 0.537525085838 0.224454603075} Si2 3 1
8 {} {0.268779259934 0.523333975363 0.164466614696} O1 4 1
8 {} {0.296864668137 0.511710547861 0.33323824247} O2 5 1
6 {} {0.254206125205 0.398290600742 0.257076344683} C2 6 1
6 {} {0.124058628905 0.458117124386 0.207051464877} C3 7 1
8 {} {0.180009556668 0.563188017712 0.1297401661} O3 8 1
8 {} {0.120900357264 0.598489656067 0.253278099903} O4 9 1
14 {} {0.348125817549 0.541329356839 0.339723840201} Si3 10 1
7 {} {0.383016675883 0.478869534479 0.382132081251} N1 11 1
14 {} {0.437357277343 0.476698906527 0.341109496942} Si4 12 1
14 {} {0.362470375967 0.424214976236 0.46420487512} Si5 13 1
7 {} {0.332844928089 0.461459288514 0.549457611869} N2 14 1
7 {} {0.4598552721 0.556041216168 0.347703403626} N3 15 1
1 {} {0.191053258074 0.501172648113 0.363739112791} H1 16 1
1 {} {0.210711299967 0.580137060251 0.328490205118} H2 17 1
1 {} {0.243538331659 0.54505616462 0.13471874545} H3 18 1
1 {} {0.24891183169 0.375285747789 0.322861074088} H4 19 1
1 {} {0.285863856317 0.379007205663 0.230382268529} H5 20 1
1 {} {0.22741095612 0.381441133003 0.212269692328} H6 21 1
1 {} {0.0976435761823 0.464821180723 0.156886472657} H7 22 1
1 {} {0.108302462479 0.44080262112 0.269239812598} H8 23 1
1 {} {0.146091327026 0.417835239974 0.183501217208} H9 24 1
1 {} {0.161449746466 0.586991126323 0.0871971444296} H10 25 1
1 {} {0.0922292091226 0.585435873384 0.27819870627} H11 26 1
1 {} {0.364810538733 0.56182831645 0.250407025484} H12 27 1
1 {} {0.346391270399 0.600016622795 0.400923923876} H13 28 1
1 {} {0.461032568603 0.423570321281 0.392969235213} H14 29 1
1 {} {0.43916790184 0.459655483833 0.244330432794} H15 30 1
1 {} {0.331147861681 0.375148109046 0.423202053872} H16 31 1
1 {} {0.401903476526 0.389864693597 0.503317889678} H17 32 1
1 {} {0.301245279417 0.47748801759 0.537758538778} H18 33 1
1 {} {0.348450821026 0.492697885685 0.59316451029} H19 34 1
1 {} {0.482453171402 0.571275092574 0.300963314836} H20 35 1
1 {} {0.465691803195 0.57859432958 0.407017045483} H21 36 1
6 {} {0.657746427119 0.637551585356 0.507169381032} C4 37 1
14 {} {0.618337100541 0.573132862622 0.460220907394} Si6 38 1
14 {} {0.655462846624 0.724136328956 0.461658610971} Si7 39 1
8 {} {0.615927119071 0.5809385311 0.350459517163} O5 40 1
8 {} {0.638600827742 0.49867518981 0.484757752755} O6 41 1
6 {} {0.561004666497 0.578764987172 0.509037992886} C5 42 1
6 {} {0.607597567889 0.774306394566 0.506008732483} C6 43 1
8 {} {0.652549520606 0.712272561011 0.351216665897} O7 44 1
8 {} {0.702569249004 0.766648225757 0.477486465517} O8 45 1
14 {} {0.648744682444 0.420666843676 0.456527625665} Si8 46 1
7 {} {0.60320553028 0.368551021655 0.473882600783} N4 47 1
14 {} {0.583433718607 0.319590728348 0.385227051431} Si9 48 1
14 {} {0.578498950209 0.363962783555 0.580182105132} Si10 49 1
7 {} {0.613329957547 0.383330901002 0.667469182422} N5 50 1
7 {} {0.61813031654 0.256651146277 0.347309560932} N6 51 1
1 {} {0.654022579011 0.639159908074 0.580334910536} H22 52 1
1 {} {0.691830566817 0.61908968404 0.493905003933} H23 53 1
1 {} {0.628375618316 0.622974460541 0.328040770254} H24 54 1
1 {} {0.560733274145 0.569443037299 0.581338471839} H25 55 1
1 {} {0.539109028298 0.541423761792 0.477563039564} H26 56 1
1 {} {0.546313531836 0.628439609122 0.497307902004} H27 57 1
1 {} {0.606711834883 0.82488487872 0.477156592539} H28 58 1
1 {} {0.610120697316 0.779662914737 0.578927503277} H29 59 1
1 {} {0.575383234907 0.750262400532 0.491860722827} H30 60 1
1 {} {0.659870445522 0.749951634739 0.313232290445} H31 61 1
1 {} {0.702953646437 0.800554646725 0.52343013322} H32 62 1
1 {} {0.660262986703 0.415603131364 0.359798822961} H33 63 1
1 {} {0.687798961796 0.399709359685 0.511318572735} H34 64 1
1 {} {0.541587002522 0.288062071333 0.418216308989} H35 65 1
1 {} {0.575380045473 0.36243138585 0.305535374902} H36 66 1
1 {} {0.540648500539 0.412260259942 0.586813004613} H37 67 1
1 {} {0.562065457756 0.294023362047 0.59142027352} H38 68 1
1 {} {0.619860824802 0.432286780283 0.68123639624} H39 69 1
1 {} {0.640592116899 0.354777676734 0.680710204076} H40 70 1
1 {} {0.642362102846 0.267239559856 0.302329010991} H41 71 1
1 {} {0.62727356589 0.217896216938 0.387455883405} 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}}}
@end
@data
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@end
@Columns AsymmetricBond
Atom1 reference AsymmetricAtom
Atom2 reference AsymmetricAtom
Key int 0
Order int 0
@end
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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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@Columns Subset
Color string {{#65d9f0}}
Criteria string {{}}
DisplayLine int 0
IeqJ int 1
IgtJ int 0
IltJ int 0
Length int 1
Name string {{}}
Table string {{}}
Type string atom
UseColor int 0
@end
@data
@end