iterations/neb0_image02_iter61.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_image02
@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 {} {0.205442743873 0.529023473598 0.309253550059} C1 1 1
14 {} {0.259299982229 0.491359699507 0.26820014993} Si1 2 1
14 {} {0.158404085643 0.537053232411 0.229102436471} Si2 3 1
8 {} {0.271632130667 0.522529185303 0.169180306522} O1 4 1
8 {} {0.299439386764 0.512162962117 0.338433826459} O2 5 1
6 {} {0.256908573442 0.39816415835 0.262161108282} C2 6 1
6 {} {0.126688697421 0.457514490584 0.211584193706} C3 7 1
8 {} {0.18228890309 0.562752108082 0.134104853858} O3 8 1
8 {} {0.123249673117 0.598009753235 0.257969534513} O4 9 1
14 {} {0.350774066531 0.541192910719 0.344768332775} Si3 10 1
7 {} {0.385600760837 0.478658684115 0.3864579273} N1 11 1
14 {} {0.439648641204 0.475736420679 0.343932405293} Si4 12 1
14 {} {0.365399241694 0.424009566397 0.468745185909} Si5 13 1
7 {} {0.33574399741 0.461033245519 0.554266256444} N2 14 1
7 {} {0.4618304372 0.555253111658 0.348855755595} N3 15 1
1 {} {0.193782367322 0.501071442706 0.368254425409} H1 16 1
1 {} {0.213305999566 0.579971953921 0.332968968766} H2 17 1
1 {} {0.246539364875 0.544415651032 0.139088875545} H3 18 1
1 {} {0.251450279932 0.37473423119 0.327638760263} H4 19 1
1 {} {0.288583579115 0.378967263988 0.235383346262} H5 20 1
1 {} {0.230166928536 0.381669985046 0.216913708841} H6 21 1
1 {} {0.100425850445 0.464163083403 0.161132623086} H7 22 1
1 {} {0.11078928912 0.439870990417 0.273427311464} H8 23 1
1 {} {0.148918107059 0.417486944723 0.188039769725} H9 24 1
1 {} {0.163624739058 0.586416056692 0.0918674606084} H10 25 1
1 {} {0.0947865218486 0.585181104347 0.283168503481} H11 26 1
1 {} {0.367417467292 0.561770844467 0.255592485152} H12 27 1
1 {} {0.349363286462 0.599875486734 0.406129329519} H13 28 1
1 {} {0.463629662077 0.423128203099 0.395935063733} H14 29 1
1 {} {0.441397882977 0.457780542504 0.247355080832} H15 30 1
1 {} {0.334239908127 0.374679540749 0.427986743275} H16 31 1
1 {} {0.40502400361 0.389713391559 0.50803059047} H17 32 1
1 {} {0.304042020904 0.476874493609 0.541850312227} H18 33 1
1 {} {0.351007501331 0.492533540436 0.597855818027} H19 34 1
1 {} {0.485303611925 0.570002682272 0.30427210311} H20 35 1
1 {} {0.46643928069 0.578452155663 0.408614535616} H21 36 1
6 {} {0.65544912386 0.63775103458 0.50252193441} C4 37 1
14 {} {0.615762498119 0.573639970343 0.456420307429} Si6 38 1
14 {} {0.65246879215 0.724414900431 0.457448919298} Si7 39 1
8 {} {0.611581984107 0.582162037891 0.347093767372} O5 40 1
8 {} {0.636158801169 0.499050758951 0.479432485008} O6 41 1
6 {} {0.559017632255 0.579221114822 0.506958311418} C5 42 1
6 {} {0.604872162055 0.774845306904 0.502607324175} C6 43 1
8 {} {0.648115469158 0.713190436583 0.347183597868} O7 44 1
8 {} {0.699949772726 0.76660298111 0.471803376607} O8 45 1
14 {} {0.646360589552 0.420943099853 0.451646260771} Si8 46 1
7 {} {0.601046159467 0.368548449219 0.468899908982} N4 47 1
14 {} {0.58094780376 0.319912965031 0.379894384065} Si9 48 1
14 {} {0.576351945083 0.364290024833 0.575477748778} Si10 49 1
7 {} {0.611193441766 0.38420463257 0.660822316716} N5 50 1
7 {} {0.615037311123 0.256078975833 0.34136273168} N6 51 1
1 {} {0.651641445453 0.639112711389 0.575661559424} H22 52 1
1 {} {0.689660036341 0.619887562662 0.489163598623} H23 53 1
1 {} {0.624819943636 0.62336401953 0.323844740754} H24 54 1
1 {} {0.558728816572 0.570676537229 0.579424422399} H25 55 1
1 {} {0.537634341108 0.541063935704 0.475791679119} H26 56 1
1 {} {0.543978440776 0.628486105475 0.493950932483} H27 57 1
1 {} {0.60421250135 0.825257092341 0.473040169054} H28 58 1
1 {} {0.607115340703 0.780664598345 0.57552865465} H29 59 1
1 {} {0.572691361995 0.75078611048 0.487942890139} H30 60 1
1 {} {0.656596600465 0.750092407293 0.308899769553} H31 61 1
1 {} {0.700424110002 0.80086144704 0.517786728036} H32 62 1
1 {} {0.657614880954 0.415907988027 0.355074690657} H33 63 1
1 {} {0.685462040949 0.400720203996 0.506492351438} H34 64 1
1 {} {0.53917016272 0.28872383103 0.413942795233} H35 65 1
1 {} {0.573155561491 0.363114580075 0.301099910532} H36 66 1
1 {} {0.538315147711 0.412510920028 0.582815730865} H37 67 1
1 {} {0.559674276452 0.294512288464 0.587451880882} H38 68 1
1 {} {0.617092708295 0.433434957769 0.677957348972} H39 69 1
1 {} {0.638701526091 0.354893668221 0.676875179722} H40 70 1
1 {} {0.639776086287 0.267161712541 0.297457374158} H41 71 1
1 {} {0.624310164818 0.218000955261 0.381510956123} 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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@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 {{}}
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Name string {{}}
Table string {{}}
Type string atom
UseColor int 0
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@data
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