iterations/neb0_image06_iter67.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 {} {0.217399755145 0.526305451964 0.329482259377} C1 1 1
14 {} {0.270461247441 0.488747308759 0.287555212344} Si1 2 1
14 {} {0.17076721064 0.535028458729 0.249166820518} Si2 3 1
8 {} {0.283659985208 0.519753933386 0.188940711349} O1 4 1
8 {} {0.308156295011 0.512344219394 0.360947426838} O2 5 1
6 {} {0.269783917022 0.395772258232 0.28238879735} C2 6 1
6 {} {0.139426599708 0.4551152843 0.23098853688} C3 7 1
8 {} {0.195248793579 0.562159699484 0.155417111112} O3 8 1
8 {} {0.135001726104 0.595138360429 0.277719565815} O4 9 1
14 {} {0.360222118804 0.537974825172 0.363305589639} Si3 10 1
7 {} {0.393302460599 0.472002045945 0.400985042976} N1 11 1
14 {} {0.445035073927 0.470105817162 0.348982513292} Si4 12 1
14 {} {0.376130261148 0.420252483979 0.489021996528} Si5 13 1
7 {} {0.348075646762 0.459558362144 0.573912815715} N2 14 1
7 {} {0.457373246348 0.554369548179 0.334933190683} N3 15 1
1 {} {0.206158319611 0.498020203764 0.388435852266} H1 16 1
1 {} {0.22586713524 0.577070410371 0.353120828613} H2 17 1
1 {} {0.258871129167 0.542290778983 0.158956534882} H3 18 1
1 {} {0.264500180434 0.372748733662 0.348039628433} H4 19 1
1 {} {0.301460725853 0.376711466122 0.255663015121} H5 20 1
1 {} {0.243136681711 0.378811702773 0.237515180639} H6 21 1
1 {} {0.112863807672 0.461512345311 0.180987268254} H7 22 1
1 {} {0.123872807538 0.437945523401 0.293554352394} H8 23 1
1 {} {0.161620439641 0.41484746416 0.207705706008} H9 24 1
1 {} {0.176635088105 0.584398385639 0.111888944714} H10 25 1
1 {} {0.1070248362 0.581723133637 0.303717712087} H11 26 1
1 {} {0.375868858948 0.558646786759 0.272865698405} H12 27 1
1 {} {0.362696173386 0.596314765347 0.425538947595} H13 28 1
1 {} {0.477337941234 0.434285916526 0.407136679681} H14 29 1
1 {} {0.447735409682 0.439846970287 0.259639057069} H15 30 1
1 {} {0.34490986521 0.369455148241 0.45251890408} H16 31 1
1 {} {0.416561694757 0.388103451681 0.527049068713} H17 32 1
1 {} {0.316279756157 0.475435325085 0.563607454177} H18 33 1
1 {} {0.364118079351 0.489515018403 0.618056132875} H19 34 1
1 {} {0.487537794492 0.569669420777 0.314726506499} H20 35 1
1 {} {0.447429859885 0.584852006499 0.384655681235} H21 36 1
6 {} {0.650596465027 0.642940453994 0.482982879765} C4 37 1
14 {} {0.610489143316 0.576766681368 0.443091383878} Si6 38 1
14 {} {0.64239448961 0.72815927571 0.43630084032} Si7 39 1
8 {} {0.596478644801 0.586207171698 0.336797419253} O5 40 1
8 {} {0.629476639016 0.500558711421 0.458912294385} O6 41 1
6 {} {0.558225271169 0.58156357338 0.509609457193} C5 42 1
6 {} {0.593372045815 0.775487878592 0.481264584704} C6 43 1
8 {} {0.637904883061 0.715289455955 0.326765753939} O7 44 1
8 {} {0.688064292784 0.773413703401 0.450432401246} O8 45 1
14 {} {0.634906864451 0.421792068714 0.431966047311} Si8 46 1
7 {} {0.587978085319 0.371696253149 0.447973345427} N4 47 1
14 {} {0.568912104635 0.322379837346 0.362034530416} Si9 48 1
14 {} {0.563664158718 0.36768955155 0.556718048946} Si10 49 1
7 {} {0.599246172382 0.386034918363 0.643102222838} N5 50 1
7 {} {0.602855003043 0.259219605885 0.322675370708} N6 51 1
1 {} {0.644982931186 0.643710302073 0.55567916194} H22 52 1
1 {} {0.685569085772 0.628637858863 0.473796433007} H23 53 1
1 {} {0.61004552216 0.624743628982 0.306797423671} H24 54 1
1 {} {0.562820981878 0.584140320922 0.58124979485} H25 55 1
1 {} {0.54176645875 0.533950896578 0.495373127048} H26 56 1
1 {} {0.536401614654 0.621794078582 0.488300941966} H27 57 1
1 {} {0.592231384034 0.8259317919 0.451912729946} H28 58 1
1 {} {0.595055379418 0.781826508702 0.554072573424} H29 59 1
1 {} {0.561168448243 0.751792473422 0.466374624526} H30 60 1
1 {} {0.643820430221 0.752769964652 0.287426410572} H31 61 1
1 {} {0.688352953371 0.805705011313 0.499042050581} H32 62 1
1 {} {0.644936988419 0.416732756554 0.33376792779} H33 63 1
1 {} {0.673508934338 0.399503464185 0.485364480487} H34 64 1
1 {} {0.526712557024 0.289819846096 0.393796179923} H35 65 1
1 {} {0.560100722682 0.364996424476 0.280902891893} H36 66 1
1 {} {0.5263771904 0.415983636215 0.564537081825} H37 67 1
1 {} {0.546417004995 0.29747087465 0.567140548101} H38 68 1
1 {} {0.604758947696 0.434135392053 0.658359327809} H39 69 1
1 {} {0.626065218993 0.357568467455 0.656263821166} H40 70 1
1 {} {0.62743297108 0.269927789988 0.277562644103} H41 71 1
1 {} {0.612057008794 0.220129385375 0.362334288766} 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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@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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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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