iterations/neb0_image02_iter54.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 {} {0.20520546569 0.528947399969 0.309573768763} C1 1 1
14 {} {0.259160685871 0.491623249036 0.268319444836} Si1 2 1
14 {} {0.158353354514 0.537126446267 0.228939014537} Si2 3 1
8 {} {0.271536027376 0.523675586538 0.169730826076} O1 4 1
8 {} {0.299140113992 0.511930237036 0.338552431657} O2 5 1
6 {} {0.256956123434 0.398434898585 0.261593502513} C2 6 1
6 {} {0.126746975008 0.457475201154 0.211294236449} C3 7 1
8 {} {0.18256379811 0.562715011519 0.134292210691} O3 8 1
8 {} {0.123149385827 0.598187250755 0.256881048592} O4 9 1
14 {} {0.350722666166 0.54110578956 0.344461935753} Si3 10 1
7 {} {0.385437969707 0.478363867541 0.38613746034} N1 11 1
14 {} {0.439625102396 0.476091354487 0.344319103107} Si4 12 1
14 {} {0.365166752694 0.423987843402 0.468680879913} Si5 13 1
7 {} {0.335654901814 0.46121856069 0.554143767408} N2 14 1
7 {} {0.461647619821 0.555638546835 0.350023472994} N3 15 1
1 {} {0.193595740988 0.500496091952 0.368146402476} H1 16 1
1 {} {0.213158094387 0.579820278738 0.33344975035} H2 17 1
1 {} {0.246349550988 0.544800352283 0.139157997258} H3 18 1
1 {} {0.251704938952 0.375062123427 0.327133498341} H4 19 1
1 {} {0.288681109122 0.379252185933 0.234861053446} H5 20 1
1 {} {0.23022792088 0.381663061135 0.21663586513} H6 21 1
1 {} {0.100376734786 0.463952498255 0.16104438535} H7 22 1
1 {} {0.111052606493 0.439822042928 0.273359754214} H8 23 1
1 {} {0.149105687567 0.417580138252 0.187718796474} H9 24 1
1 {} {0.164010093208 0.586280329585 0.0916112150181} H10 25 1
1 {} {0.0947029198384 0.585589483198 0.282515686219} H11 26 1
1 {} {0.367120669382 0.56134020214 0.254939884583} H12 27 1
1 {} {0.349394426977 0.599859026237 0.405559225731} H13 28 1
1 {} {0.463612974753 0.423594100608 0.396673235589} H14 29 1
1 {} {0.441632529076 0.45844360602 0.247645338604} H15 30 1
1 {} {0.333843845622 0.374778406849 0.428135260609} H16 31 1
1 {} {0.40469498173 0.389538970143 0.507829994627} H17 32 1
1 {} {0.304068974644 0.477558270313 0.542424770947} H18 33 1
1 {} {0.351338364205 0.492303086316 0.597844377966} H19 34 1
1 {} {0.484883652539 0.570618142275 0.30470100883} H20 35 1
1 {} {0.466941130999 0.578399657432 0.40967243856} H21 36 1
6 {} {0.655279767562 0.637354429923 0.502577420079} C4 37 1
14 {} {0.615673856491 0.573537508283 0.455570960614} Si6 38 1
14 {} {0.652594726833 0.724070064952 0.457745947377} Si7 39 1
8 {} {0.612439646795 0.581905585307 0.34614419039} O5 40 1
8 {} {0.635824823916 0.498771151813 0.479376187291} O6 41 1
6 {} {0.558825546518 0.579302528475 0.505680518441} C5 42 1
6 {} {0.605057543074 0.774551707421 0.502773865632} C6 43 1
8 {} {0.64832425822 0.713037845991 0.347335521658} O7 44 1
8 {} {0.700115372231 0.765871778574 0.472743546049} O8 45 1
14 {} {0.646134193834 0.420752086491 0.451347005347} Si8 46 1
7 {} {0.60091375372 0.368640054438 0.4696019526} N4 47 1
14 {} {0.581150225259 0.319330026245 0.380217178002} Si9 48 1
14 {} {0.575759450664 0.364467163658 0.574669357718} Si10 49 1
7 {} {0.611979290379 0.384381486136 0.662544040071} N5 50 1
7 {} {0.615352875123 0.256483397342 0.342386125366} N6 51 1
1 {} {0.651264891594 0.638791386296 0.575730824325} H22 52 1
1 {} {0.68941544434 0.619174331621 0.489811362987} H23 53 1
1 {} {0.625278252812 0.623604298316 0.323606448169} H24 54 1
1 {} {0.558557279565 0.57010990243 0.577900841211} H25 55 1
1 {} {0.537180083779 0.541787994053 0.473911349032} H26 56 1
1 {} {0.544032846452 0.628975989791 0.493577368858} H27 57 1
1 {} {0.604329510196 0.824903908175 0.473158618243} H28 58 1
1 {} {0.607127709921 0.780212880284 0.575725962182} H29 59 1
1 {} {0.572927357303 0.75044247116 0.487753723732} H30 60 1
1 {} {0.656545579554 0.750243382509 0.309243775468} H31 61 1
1 {} {0.700567413021 0.800447025879 0.517979523587} H32 62 1
1 {} {0.65748129889 0.415752257251 0.354829773128} H33 63 1
1 {} {0.685319483235 0.400508810518 0.506486376821} H34 64 1
1 {} {0.539304672127 0.288083259857 0.413852011552} H35 65 1
1 {} {0.573011091134 0.362534400163 0.301355833322} H36 66 1
1 {} {0.538500342576 0.413614255438 0.582748793673} H37 67 1
1 {} {0.559203547258 0.295131153517 0.587691691735} H38 68 1
1 {} {0.617274158609 0.43240718584 0.67762961877} H39 69 1
1 {} {0.638015128971 0.355171133099 0.676296962196} H40 70 1
1 {} {0.640309412766 0.26747613518 0.298323041325} H41 71 1
1 {} {0.625043171617 0.218200628566 0.383477449281} 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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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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