iterations/neb0_image06_iter53.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_image06
@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 {} {0.216662285296 0.526583341393 0.328225596642} C1 1 1
14 {} {0.27053586837 0.489435025325 0.286714861704} Si1 2 1
14 {} {0.170082872683 0.534949671197 0.247617537936} Si2 3 1
8 {} {0.282990202345 0.520788436128 0.187757403576} O1 4 1
8 {} {0.309591366597 0.51145627628 0.358051630076} O2 5 1
6 {} {0.268850428879 0.396122740111 0.280549446628} C2 6 1
6 {} {0.138570526726 0.455277845276 0.229730362398} C3 7 1
8 {} {0.194589623171 0.561840802508 0.153962908208} O3 8 1
8 {} {0.13456001052 0.595439534659 0.275777724768} O4 9 1
14 {} {0.361307369153 0.539084706977 0.362316382856} Si3 10 1
7 {} {0.394589047058 0.473988530418 0.402559716375} N1 11 1
14 {} {0.446617284227 0.47240483971 0.352337397605} Si4 12 1
14 {} {0.375946362023 0.421031247445 0.487650924395} Si5 13 1
7 {} {0.347073389389 0.459161678094 0.573667682682} N2 14 1
7 {} {0.458591796683 0.557484769818 0.342215559763} N3 15 1
1 {} {0.205283430159 0.498094968169 0.386957617445} H1 16 1
1 {} {0.22488774466 0.577355632009 0.352135499965} H2 17 1
1 {} {0.257883228479 0.542733673159 0.157779815796} H3 18 1
1 {} {0.26358973174 0.372929797863 0.346226425091} H4 19 1
1 {} {0.300543629043 0.376937643279 0.253761964956} H5 20 1
1 {} {0.24206849634 0.379327445841 0.235690096165} H6 21 1
1 {} {0.11203485069 0.461733086163 0.179867494898} H7 22 1
1 {} {0.122979597295 0.437963737214 0.292066314641} H8 23 1
1 {} {0.16070580409 0.415078260093 0.206330142622} H9 24 1
1 {} {0.175863011456 0.584274068565 0.110467102602} H10 25 1
1 {} {0.10618967959 0.582600077753 0.301697617268} H11 26 1
1 {} {0.377564204874 0.558775883417 0.272911519833} H12 27 1
1 {} {0.361339499954 0.597497109758 0.424516175938} H13 28 1
1 {} {0.47530254467 0.429152131289 0.410184693154} H14 29 1
1 {} {0.450494238339 0.446143054337 0.259178738438} H15 30 1
1 {} {0.344523709224 0.371101351229 0.448844013306} H16 31 1
1 {} {0.415968976676 0.387550370384 0.526637596723} H17 32 1
1 {} {0.315619127325 0.476049549049 0.562205024917} H18 33 1
1 {} {0.362926116535 0.490245359691 0.617121155299} H19 34 1
1 {} {0.489686347977 0.565380856119 0.317839000176} H20 35 1
1 {} {0.455934873398 0.581190577993 0.402510517777} H21 36 1
6 {} {0.648558593119 0.640704368347 0.484006437902} C4 37 1
14 {} {0.608880857642 0.577234968207 0.44172925772} Si6 38 1
14 {} {0.642166081269 0.726711471431 0.438346779665} Si7 39 1
8 {} {0.598802785252 0.585418803508 0.333956332295} O5 40 1
8 {} {0.626885159638 0.500913905692 0.460371182951} O6 41 1
6 {} {0.556197700017 0.582119643296 0.504216118123} C5 42 1
6 {} {0.59360569177 0.776104272508 0.483132547582} C6 43 1
8 {} {0.637950499277 0.714927000926 0.327981303461} O7 44 1
8 {} {0.688998149661 0.770124788757 0.453611627109} O8 45 1
14 {} {0.634869306332 0.422178132194 0.432385263401} Si8 46 1
7 {} {0.588974906519 0.371116018302 0.451235828633} N4 47 1
14 {} {0.569258716162 0.321364111739 0.361712413771} Si9 48 1
14 {} {0.56425366234 0.366897068808 0.557225007166} Si10 49 1
7 {} {0.599772417787 0.385981823554 0.643450889256} N5 50 1
7 {} {0.603996631497 0.258579004973 0.323953283828} N6 51 1
1 {} {0.641649804745 0.641515069495 0.556319313975} H22 52 1
1 {} {0.683319982349 0.624923551977 0.473467313984} H23 53 1
1 {} {0.612268461987 0.624639222493 0.306087930243} H24 54 1
1 {} {0.556988324331 0.579817560678 0.576673059885} H25 55 1
1 {} {0.541257277976 0.536712509396 0.477935736242} H26 56 1
1 {} {0.53636733634 0.626475150819 0.482987911161} H27 57 1
1 {} {0.592710645366 0.826667359325 0.453911886352} H28 58 1
1 {} {0.595683218789 0.781943621385 0.556148980921} H29 59 1
1 {} {0.561271001509 0.752413370142 0.468436313158} H30 60 1
1 {} {0.644813602651 0.752479403944 0.289445419523} H31 61 1
1 {} {0.689012832599 0.803742028061 0.499965501882} H32 62 1
1 {} {0.645689799651 0.417432327845 0.335594054286} H33 63 1
1 {} {0.673978507827 0.40166378036 0.487476665814} H34 64 1
1 {} {0.527605476191 0.289448295227 0.395150283891} H35 65 1
1 {} {0.561207393195 0.36440195708 0.282817079138} H36 66 1
1 {} {0.527024557416 0.416437998802 0.565695974989} H37 67 1
1 {} {0.547065056072 0.297562899623 0.568953937304} H38 68 1
1 {} {0.605733274857 0.434639426313 0.659518423114} H39 69 1
1 {} {0.626805477292 0.35694399707 0.657694560686} H40 70 1
1 {} {0.628625710715 0.269648302419 0.279686802753} H41 71 1
1 {} {0.613481734679 0.220255724312 0.364462809687} 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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Criteria string {{}}
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IeqJ int 1
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Name string {{}}
Table string {{}}
Type string atom
UseColor int 0
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@data
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