iterations/neb0_image05_iter12.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 {} {0.212873120023 0.527287700976 0.322436715896} C1 1 1
14 {} {0.266808696348 0.490307304537 0.28065637724} Si1 2 1
14 {} {0.166185603385 0.535757965659 0.241457164144} Si2 3 1
8 {} {0.279412803603 0.523400211996 0.182851741871} O1 4 1
8 {} {0.306771823138 0.510586750869 0.351591183716} O2 5 1
6 {} {0.264842260907 0.397119648992 0.273598798134} C2 6 1
6 {} {0.134645248323 0.456049168042 0.223713059169} C3 7 1
8 {} {0.190663124066 0.561616342795 0.147186040294} O3 8 1
8 {} {0.130839590456 0.596871081932 0.268372349243} O4 9 1
14 {} {0.358271317173 0.53948161751 0.356706395243} Si3 10 1
7 {} {0.392944084074 0.476564195451 0.398375785599} N1 11 1
14 {} {0.447181853952 0.474824996279 0.357084413949} Si4 12 1
14 {} {0.372610865967 0.422411314179 0.481181687233} Si5 13 1
7 {} {0.343494564469 0.460194664851 0.566542300413} N2 14 1
7 {} {0.468687328019 0.55487102573 0.362477784781} N3 15 1
1 {} {0.201268728047 0.498666851555 0.38091832501} H1 16 1
1 {} {0.220721010343 0.578115846882 0.346618133525} H2 17 1
1 {} {0.253885333366 0.543502623223 0.152083337805} H3 18 1
1 {} {0.259690106386 0.37413401556 0.339437401071} H4 19 1
1 {} {0.296560650761 0.378086902204 0.246847521239} H5 20 1
1 {} {0.238064888156 0.380009860778 0.228908367342} H6 21 1
1 {} {0.108128600004 0.462249246735 0.173656675182} H7 22 1
1 {} {0.119108145712 0.438306884081 0.285898867371} H8 23 1
1 {} {0.157051223175 0.416251002043 0.200086972407} H9 24 1
1 {} {0.172176967454 0.584708884903 0.103947703593} H10 25 1
1 {} {0.102453102942 0.58454160966 0.294460658536} H11 26 1
1 {} {0.374648215915 0.559470708145 0.266840182919} H12 27 1
1 {} {0.357135660758 0.598330083842 0.417733557826} H13 28 1
1 {} {0.471468716864 0.422785833885 0.409978073398} H14 29 1
1 {} {0.449567058806 0.457583362858 0.260546061926} H15 30 1
1 {} {0.3411581924 0.373232294616 0.440842934771} H16 31 1
1 {} {0.412102071995 0.388138407255 0.520380123057} H17 32 1
1 {} {0.311890531368 0.47667971908 0.555575934952} H18 33 1
1 {} {0.359508801357 0.490589112105 0.610516874359} H19 34 1
1 {} {0.492176832255 0.569594183266 0.317724125505} H20 35 1
1 {} {0.47452062637 0.576938533297 0.422366593763} H21 36 1
6 {} {0.647375468263 0.638578645272 0.490199571313} C4 37 1
14 {} {0.607998116141 0.574793650902 0.442497218041} Si6 38 1
14 {} {0.644965719519 0.725196246614 0.445364253503} Si7 39 1
8 {} {0.605420472237 0.583032772823 0.33279857736} O5 40 1
8 {} {0.627537720973 0.499941654907 0.466597965198} O6 41 1
6 {} {0.551226437794 0.581102421111 0.492213422944} C5 42 1
6 {} {0.597386525251 0.775645550401 0.490105543864} C6 43 1
8 {} {0.640628900041 0.714430830549 0.334897244743} O7 44 1
8 {} {0.692594517977 0.766551373244 0.461029679065} O8 45 1
14 {} {0.63812272144 0.42209719084 0.438687300106} Si8 46 1
7 {} {0.592834870592 0.369918355302 0.456950286874} N4 47 1
14 {} {0.573307363755 0.320590185151 0.368322111652} Si9 48 1
14 {} {0.568036886344 0.366582947935 0.563017026491} Si10 49 1
7 {} {0.60335855867 0.385337091174 0.650154151881} N5 50 1
7 {} {0.608256129414 0.25796467396 0.330958686214} N6 51 1
1 {} {0.643193549058 0.640070318583 0.563257350846} H22 52 1
1 {} {0.681418315175 0.61978737692 0.477768343433} H23 53 1
1 {} {0.617840316918 0.625305248989 0.310879131715} H24 54 1
1 {} {0.551065468399 0.57100137318 0.564270408} H25 55 1
1 {} {0.529647541873 0.543673815645 0.460430558482} H26 56 1
1 {} {0.536469861508 0.630699048732 0.480726422264} H27 57 1
1 {} {0.596623416572 0.82607465702 0.46069496549} H28 58 1
1 {} {0.599436136922 0.781165283748 0.563044039452} H29 59 1
1 {} {0.565318899583 0.751495171035 0.474903206822} H30 60 1
1 {} {0.648686196989 0.751809160945 0.296945720627} H31 61 1
1 {} {0.692930905758 0.801588346418 0.505652663975} H32 62 1
1 {} {0.649683694216 0.4170424421 0.341955290998} H33 63 1
1 {} {0.677323882864 0.401739444411 0.493512350919} H34 64 1
1 {} {0.531488781591 0.28869877659 0.401191382157} H35 65 1
1 {} {0.565087597876 0.363538101871 0.288775439841} H36 66 1
1 {} {0.530943958594 0.415985876645 0.569651326071} H37 67 1
1 {} {0.550944364781 0.297139686585 0.575074733552} H38 68 1
1 {} {0.609925135972 0.43396747235 0.66525767542} H39 69 1
1 {} {0.630398131206 0.356219795111 0.663431983288} H40 70 1
1 {} {0.632876911563 0.269054956587 0.286779845964} H41 71 1
1 {} {0.617806630969 0.220223049108 0.372212043336} 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
UseColor int 0
@end
@data
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