iterations/neb0_image05_iter46.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_image05
@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 {} {0.214251001758 0.527161843943 0.323598599311} C1 1 1
14 {} {0.26806924424 0.489516804824 0.282508131999} Si1 2 1
14 {} {0.167602524648 0.535409229163 0.243039349268} Si2 3 1
8 {} {0.280364905531 0.520561395042 0.182725370477} O1 4 1
8 {} {0.306783039593 0.511341206742 0.353851657763} O2 5 1
6 {} {0.26593089299 0.396221915472 0.276287067951} C2 6 1
6 {} {0.136027615015 0.455531468184 0.225501588023} C3 7 1
8 {} {0.1916387345 0.561952133701 0.149219221681} O3 8 1
8 {} {0.132159691777 0.59544294266 0.272172742768} O4 9 1
14 {} {0.358998508721 0.539750472318 0.358855120678} Si3 10 1
7 {} {0.392489429916 0.474582633931 0.398292888118} N1 11 1
14 {} {0.444163041933 0.473186870468 0.347211646324} Si4 12 1
14 {} {0.373264834086 0.421503034452 0.483884752952} Si5 13 1
7 {} {0.344078925815 0.459427521371 0.569354897949} N2 14 1
7 {} {0.456179752196 0.560336208672 0.336862580537} N3 15 1
1 {} {0.202673416047 0.498812717303 0.382253360512} H1 16 1
1 {} {0.222373965786 0.577961468755 0.34736577225} H2 17 1
1 {} {0.255660823104 0.542948013433 0.153323823985} H3 18 1
1 {} {0.26055883874 0.372852894686 0.341801242034} H4 19 1
1 {} {0.297611166052 0.377109309767 0.24934047285} H5 20 1
1 {} {0.239171570438 0.380002955688 0.231108370421} H6 21 1
1 {} {0.109512947998 0.462352083426 0.17563335218} H7 22 1
1 {} {0.120301509736 0.438413073534 0.287890548567} H8 23 1
1 {} {0.157985987848 0.415023604866 0.202070298604} H9 24 1
1 {} {0.172535930125 0.585110789007 0.105915867743} H10 25 1
1 {} {0.10357024593 0.582422696737 0.29781546397} H11 26 1
1 {} {0.375128691513 0.559286364187 0.269158293063} H12 27 1
1 {} {0.358380661258 0.598241908768 0.420852253377} H13 28 1
1 {} {0.472792329408 0.42828434514 0.406811756931} H14 29 1
1 {} {0.447873147004 0.446120185923 0.254116775048} H15 30 1
1 {} {0.341782436669 0.371435391954 0.443672274645} H16 31 1
1 {} {0.413482209722 0.387712834637 0.522026458618} H17 32 1
1 {} {0.312965632127 0.476368180906 0.557535097533} H18 33 1
1 {} {0.360198154198 0.491090306719 0.612749394148} H19 34 1
1 {} {0.488678188781 0.563056847319 0.312101199191} H20 35 1
1 {} {0.453882200431 0.581172074405 0.401491633293} H21 36 1
6 {} {0.651581482109 0.640936596055 0.488074620427} C4 37 1
14 {} {0.61121384344 0.577706018147 0.447880699289} Si6 38 1
14 {} {0.644804543271 0.727057334398 0.442507536932} Si7 39 1
8 {} {0.600306503261 0.585273120017 0.339056648997} O5 40 1
8 {} {0.629339711259 0.500413958481 0.465034365643} O6 41 1
6 {} {0.558348335894 0.582086853738 0.509753566671} C5 42 1
6 {} {0.596419238186 0.776159788514 0.487909213738} C6 43 1
8 {} {0.639651274527 0.714964097898 0.332214163942} O7 44 1
8 {} {0.692097652283 0.769569760345 0.457645961819} O8 45 1
14 {} {0.637169790408 0.421978171724 0.437005189574} Si8 46 1
7 {} {0.591792215913 0.370959973925 0.456519701976} N4 47 1
14 {} {0.572318653299 0.319946571702 0.36596461539} Si9 48 1
14 {} {0.565379495445 0.365958794292 0.55735353275} Si10 49 1
7 {} {0.60540223498 0.386585335795 0.650729023044} N5 50 1
7 {} {0.605446827644 0.258970630333 0.327117334737} N6 51 1
1 {} {0.644174776182 0.64101999271 0.560444325364} H22 52 1
1 {} {0.686170211087 0.624476832801 0.476616956432} H23 53 1
1 {} {0.61483479845 0.624227352876 0.3102278389} H24 54 1
1 {} {0.559169238799 0.579887663421 0.583056837457} H25 55 1
1 {} {0.544281093693 0.535473896016 0.480736292745} H26 56 1
1 {} {0.539052761451 0.627090362777 0.488093165616} H27 57 1
1 {} {0.5955074833 0.826626929222 0.458441898884} H28 58 1
1 {} {0.598439943203 0.78199626831 0.560874288777} H29 59 1
1 {} {0.564175945599 0.752158191713 0.472971931637} H30 60 1
1 {} {0.64754712521 0.751788898249 0.293483093246} H31 61 1
1 {} {0.692086071795 0.8026804454 0.503104741809} H32 62 1
1 {} {0.648510073531 0.417641741794 0.340125296578} H33 63 1
1 {} {0.676875983697 0.402082696327 0.492438929212} H34 64 1
1 {} {0.530175080916 0.28937228904 0.400090874791} H35 65 1
1 {} {0.563853441289 0.364471430347 0.286685719197} H36 66 1
1 {} {0.529614402936 0.415050247117 0.570014761507} H37 67 1
1 {} {0.550046391461 0.296943288194 0.573061913989} H38 68 1
1 {} {0.60769457649 0.433212131512 0.66293104288} H39 69 1
1 {} {0.628006027628 0.357238479549 0.661074413255} H40 70 1
1 {} {0.631144960923 0.269004967833 0.283593220709} H41 71 1
1 {} {0.615923426975 0.21858811601 0.368575123471} 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
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 {{}}
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Table string {{}}
Type string atom
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@data
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