iterations/neb0_image02_iter16.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 {} {0.205070207138 0.528741214304 0.309826973218} C1 1 1
14 {} {0.259005121421 0.491763811872 0.268089388131} Si1 2 1
14 {} {0.158366366513 0.537206891034 0.228859615825} Si2 3 1
8 {} {0.271613261297 0.524825353878 0.170265609656} O1 4 1
8 {} {0.299039595747 0.511978165995 0.338965399082} O2 5 1
6 {} {0.25705373209 0.398586220142 0.261019365052} C2 6 1
6 {} {0.126845332331 0.457470772335 0.211100267696} C3 7 1
8 {} {0.182865604783 0.562965997213 0.134553418462} O3 8 1
8 {} {0.12305100476 0.598373843161 0.255803841589} O4 9 1
14 {} {0.350511860083 0.540953697917 0.344106312682} Si3 10 1
7 {} {0.385249548344 0.478043682299 0.38571172894} N1 11 1
14 {} {0.439641987626 0.476412587481 0.344791841162} Si4 12 1
14 {} {0.364886678902 0.4238478989 0.468525352293} Si5 13 1
7 {} {0.335712516985 0.461584861059 0.553926410633} N2 14 1
7 {} {0.461622585458 0.556103055859 0.350971908231} N3 15 1
1 {} {0.193486548637 0.500100642687 0.368292253328} H1 16 1
1 {} {0.21294837855 0.579559000174 0.33398564523} H2 17 1
1 {} {0.246107793437 0.54494616281 0.139455534375} H3 18 1
1 {} {0.251902679889 0.375547105534 0.32681877553} H4 19 1
1 {} {0.288768046046 0.379511979019 0.234270583592} H5 20 1
1 {} {0.230287401259 0.381457927337 0.216329129815} H6 21 1
1 {} {0.100336910117 0.463694622373 0.161031418579} H7 22 1
1 {} {0.111309642001 0.439742881774 0.273294898396} H8 23 1
1 {} {0.149268990681 0.417680354238 0.187480681468} H9 24 1
1 {} {0.164390762307 0.586128092945 0.0913753624463} H10 25 1
1 {} {0.0946715328125 0.585980760484 0.281862685069} H11 26 1
1 {} {0.366873947777 0.56091281235 0.254251382483} H12 27 1
1 {} {0.349355045176 0.59976353513 0.405125101215} H13 28 1
1 {} {0.463665450689 0.424049766638 0.397405120631} H14 29 1
1 {} {0.441773335742 0.459113858894 0.248068985192} H15 30 1
1 {} {0.333396741672 0.374683469039 0.428253610267} H16 31 1
1 {} {0.404332232801 0.389552935432 0.507801599524} H17 32 1
1 {} {0.304102007137 0.478097015184 0.542964193648} H18 33 1
1 {} {0.351697601166 0.49202372219 0.597891454522} H19 34 1
1 {} {0.48451077297 0.571113719673 0.305080582743} H20 35 1
1 {} {0.467444305823 0.578358543447 0.410839790801} H21 36 1
6 {} {0.655098252027 0.63708134037 0.502807218262} C4 37 1
14 {} {0.615611440359 0.573252930212 0.45495974095} Si6 38 1
14 {} {0.652736760434 0.723748023442 0.458008963148} Si7 39 1
8 {} {0.613279679566 0.581574187578 0.345315947534} O5 40 1
8 {} {0.635353569817 0.498536425627 0.479214231877} O6 41 1
6 {} {0.558536260123 0.579415000663 0.504119015599} C5 42 1
6 {} {0.605164791931 0.774235859878 0.502738088676} C6 43 1
8 {} {0.648419943346 0.712999986854 0.347498374935} O7 44 1
8 {} {0.700337691241 0.765153942877 0.473597780342} O8 45 1
14 {} {0.645925345762 0.420668833494 0.451321121564} Si8 46 1
7 {} {0.600626440112 0.368469911769 0.469480465047} N4 47 1
14 {} {0.581096863842 0.319218555543 0.380894001136} Si9 48 1
14 {} {0.575892894204 0.36512305845 0.575672086613} Si10 49 1
7 {} {0.611146228207 0.383919294329 0.662759407375} N5 50 1
7 {} {0.616037450913 0.256535724102 0.343562099835} N6 51 1
1 {} {0.650984479016 0.638648712777 0.575894423295} H22 52 1
1 {} {0.689178419585 0.618368809835 0.490372101712} H23 53 1
1 {} {0.625632685323 0.623904228623 0.323450085255} H24 54 1
1 {} {0.558653047606 0.569491803869 0.576248816456} H25 55 1
1 {} {0.536520082906 0.542438722325 0.472280316775} H26 56 1
1 {} {0.544084443203 0.629356593027 0.493168784763} H27 57 1
1 {} {0.604404185043 0.824649304299 0.473296829067} H28 58 1
1 {} {0.607209336604 0.779751403168 0.575682443112} H29 59 1
1 {} {0.573099529388 0.750070185363 0.487519720095} H30 60 1
1 {} {0.656475368473 0.750386525382 0.309545295866} H31 61 1
1 {} {0.7007048912 0.800169075761 0.518254455704} H32 62 1
1 {} {0.657460457652 0.415593502531 0.354560912159} H33 63 1
1 {} {0.685114083623 0.400284997564 0.506140663375} H34 64 1
1 {} {0.539285838098 0.287311422311 0.413776412102} H35 65 1
1 {} {0.572875596246 0.362121794823 0.301357610853} H36 66 1
1 {} {0.538716764337 0.414518400796 0.58221579835} H37 67 1
1 {} {0.558742304899 0.295679680584 0.587681562561} H38 68 1
1 {} {0.617698593763 0.432533458434 0.677831870511} H39 69 1
1 {} {0.638171474739 0.354808371432 0.676038860046} H40 70 1
1 {} {0.640654881198 0.26762641474 0.299345510367} H41 71 1
1 {} {0.625582250842 0.218779495684 0.384800888513} 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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Length int 1
Name string {{}}
Table string {{}}
Type string atom
UseColor int 0
@end
@data
@end