iterations/neb0_image04_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_image04
@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 {} {0.211344481619 0.527565512381 0.318659425889} C1 1 1
14 {} {0.264984016429 0.489783719613 0.277332403657} Si1 2 1
14 {} {0.164545390088 0.535958216639 0.238556103893} Si2 3 1
8 {} {0.276929368231 0.519719843539 0.177341911978} O1 4 1
8 {} {0.304392456844 0.512300113553 0.348038655749} O2 5 1
6 {} {0.262932777663 0.39654855961 0.271844061278} C2 6 1
6 {} {0.132933187084 0.456411976356 0.221038544841} C3 7 1
8 {} {0.188576970987 0.5626090438 0.144110101154} O3 8 1
8 {} {0.129102028397 0.59649763936 0.267857689401} O4 9 1
14 {} {0.355937948323 0.540296079838 0.353802352856} Si3 10 1
7 {} {0.389868932254 0.476228778476 0.394199930202} N1 11 1
14 {} {0.4429511231 0.473911355218 0.347532007013} Si4 12 1
14 {} {0.370587476694 0.422386187431 0.477897621166} Si5 13 1
7 {} {0.341416606274 0.459866750439 0.563913374885} N2 14 1
7 {} {0.459458819622 0.556707580802 0.344096831018} N3 15 1
1 {} {0.199779191781 0.499542446944 0.3776077773} H1 16 1
1 {} {0.219599603328 0.578329464373 0.342390215802} H2 17 1
1 {} {0.252138107476 0.543051674028 0.148431824291} H3 18 1
1 {} {0.25741923877 0.373148866064 0.337293729924} H4 19 1
1 {} {0.294548191388 0.377208349432 0.244960325735} H5 20 1
1 {} {0.236206655469 0.380049511873 0.226536085177} H6 21 1
1 {} {0.106486311396 0.463135505096 0.171041569634} H7 22 1
1 {} {0.117206619536 0.439399444413 0.283359704534} H8 23 1
1 {} {0.154828035351 0.415904180321 0.197741698705} H9 24 1
1 {} {0.169872746863 0.585703860019 0.10144365438} H10 25 1
1 {} {0.100806614469 0.582818551576 0.292869490853} H11 26 1
1 {} {0.372421216467 0.560589651736 0.264702647924} H12 27 1
1 {} {0.355131256917 0.598626928636 0.416047710488} H13 28 1
1 {} {0.469631449582 0.426998791414 0.402653422359} H14 29 1
1 {} {0.444881235 0.449876390409 0.252890549604} H15 30 1
1 {} {0.339197261291 0.372455184418 0.438758002492} H16 31 1
1 {} {0.410379581055 0.388463692318 0.517171354069} H17 32 1
1 {} {0.309746160482 0.476289023755 0.552424875091} H18 33 1
1 {} {0.356885934287 0.491130127124 0.607602937608} H19 34 1
1 {} {0.488446413966 0.566209010195 0.310547771033} H20 35 1
1 {} {0.460079959548 0.580833724577 0.404109478105} H21 36 1
6 {} {0.652658867202 0.639859273464 0.493049346787} C4 37 1
14 {} {0.612609296193 0.575632290485 0.449904122183} Si6 38 1
14 {} {0.64764923428 0.726033694086 0.447270057283} Si7 39 1
8 {} {0.603926087206 0.584226467585 0.341654950787} O5 40 1
8 {} {0.632541608401 0.500434804273 0.470424383911} O6 41 1
6 {} {0.557775445887 0.58039122679 0.506705281948} C5 42 1
6 {} {0.599233937358 0.775613831008 0.491601241921} C6 43 1
8 {} {0.644116426019 0.713900833226 0.337012341838} O7 44 1
8 {} {0.694507838018 0.769482853262 0.46238921143} O8 45 1
14 {} {0.640645837466 0.421947666445 0.442470205931} Si8 46 1
7 {} {0.594562852892 0.370638280749 0.459696391609} N4 47 1
14 {} {0.57498388555 0.321348377137 0.370873637543} Si9 48 1
14 {} {0.569977799555 0.3656895407 0.566352593911} Si10 49 1
7 {} {0.605197382956 0.385191355639 0.65351288715} N5 50 1
7 {} {0.609514508898 0.258341471342 0.333090133047} N6 51 1
1 {} {0.647355227901 0.641043625152 0.565828991888} H22 52 1
1 {} {0.687373570951 0.623522571812 0.481423589511} H23 53 1
1 {} {0.617996697539 0.623620364922 0.314903015682} H24 54 1
1 {} {0.559023834861 0.576046939113 0.57992486067} H25 55 1
1 {} {0.538909243919 0.537822472079 0.479460518006} H26 56 1
1 {} {0.540274364417 0.62686831519 0.489369684242} H27 57 1
1 {} {0.598383262917 0.826237864797 0.462654610036} H28 58 1
1 {} {0.60152914792 0.781423821136 0.564476766452} H29 59 1
1 {} {0.566892074608 0.751965339452 0.477255542653} H30 60 1
1 {} {0.650696789892 0.751526330511 0.298229438363} H31 61 1
1 {} {0.694641530613 0.802964054523 0.509400069935} H32 62 1
1 {} {0.651716448392 0.416873842 0.345444236965} H33 63 1
1 {} {0.679547998336 0.400570201264 0.497457175877} H34 64 1
1 {} {0.533111664246 0.289259066656 0.403800797077} H35 65 1
1 {} {0.56671619481 0.364082940999 0.29108245319} H36 66 1
1 {} {0.532338587811 0.413953284816 0.574011598056} H37 67 1
1 {} {0.553496602144 0.295973726507 0.577581261395} H38 68 1
1 {} {0.611422892541 0.433995192753 0.667400281183} H39 69 1
1 {} {0.632304687098 0.356307966848 0.666750146072} H40 70 1
1 {} {0.633935828336 0.268639546738 0.287940464919} H41 71 1
1 {} {0.61845674875 0.219317692827 0.37260000948} 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}}}
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@data
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Atom2 reference AsymmetricAtom
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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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Criteria string {{}}
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Table string {{}}
Type string atom
UseColor int 0
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@data
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