iterations/neb0_image03_iter72.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_image03
@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 {} {0.20752144434 0.528271557136 0.314346875773} C1 1 1
14 {} {0.261426337947 0.491497564454 0.272440912447} Si1 2 1
14 {} {0.160782355321 0.536891728433 0.233034962422} Si2 3 1
8 {} {0.274549982911 0.526027703747 0.175434934407} O1 4 1
8 {} {0.300659735716 0.510855724658 0.343207907387} O2 5 1
6 {} {0.259664683253 0.398158042561 0.264591994289} C2 6 1
6 {} {0.129301529877 0.456983441753 0.215188382794} C3 7 1
8 {} {0.185347858239 0.562461789784 0.138843403851} O3 8 1
8 {} {0.125329284213 0.597816681236 0.258943511916} O4 9 1
14 {} {0.353014653259 0.540875301292 0.348199758537} Si3 10 1
7 {} {0.387643851757 0.47718106726 0.38966920631} N1 11 1
14 {} {0.442545421905 0.476373785914 0.349398460833} Si4 12 1
14 {} {0.367205483027 0.422616192776 0.47336307924} Si5 13 1
7 {} {0.338588745114 0.461651289225 0.557601678067} N2 14 1
7 {} {0.465542273366 0.555821884405 0.357981806034} N3 15 1
1 {} {0.195884814333 0.499330436346 0.372450075591} H1 16 1
1 {} {0.215324514367 0.579247234628 0.338422047764} H2 17 1
1 {} {0.248403556436 0.544566647428 0.143482007388} H3 18 1
1 {} {0.254683014416 0.375715841973 0.330675881352} H4 19 1
1 {} {0.291446638031 0.379288040341 0.238057728276} H5 20 1
1 {} {0.232996432607 0.380972835804 0.220363179552} H6 21 1
1 {} {0.102710823379 0.462915031441 0.16512890237} H7 22 1
1 {} {0.113933537451 0.438964862444 0.277520829687} H8 23 1
1 {} {0.152073215624 0.41745739316 0.191564792247} H9 24 1
1 {} {0.167021013802 0.585576788917 0.0951629135573} H10 25 1
1 {} {0.0969066735912 0.585999044392 0.285806717971} H11 26 1
1 {} {0.369254385748 0.560149244867 0.257049851906} H12 27 1
1 {} {0.351962144209 0.599276171471 0.408736768434} H13 28 1
1 {} {0.466504934569 0.422867447298 0.403177803426} H14 29 1
1 {} {0.444531504587 0.45974794662 0.252383572331} H15 30 1
1 {} {0.335920988829 0.374482032561 0.432422679195} H16 31 1
1 {} {0.40661831042 0.38955604293 0.511725174657} H17 32 1
1 {} {0.306421514628 0.477852060136 0.547207183536} H18 33 1
1 {} {0.354610692355 0.491285315521 0.602121254569} H19 34 1
1 {} {0.487266163344 0.571595279825 0.308943156105} H20 35 1
1 {} {0.471818506875 0.57786989296 0.417807485239} H21 36 1
6 {} {0.652102723532 0.637412702971 0.498938737988} C4 37 1
14 {} {0.612508575299 0.573334320899 0.449917697902} Si6 38 1
14 {} {0.649989087469 0.723946990857 0.454077481817} Si7 39 1
8 {} {0.611799889765 0.581654087934 0.340130141704} O5 40 1
8 {} {0.632184515442 0.498145125031 0.474861968416} O6 41 1
6 {} {0.555262313407 0.579673427486 0.498178131065} C5 42 1
6 {} {0.602698831324 0.774472502476 0.498985292745} C6 43 1
8 {} {0.64517390224 0.713909924104 0.343377659654} O7 44 1
8 {} {0.697661703559 0.764673588231 0.469121764697} O8 45 1
14 {} {0.643168340798 0.420784729852 0.447283918578} Si8 46 1
7 {} {0.597866448698 0.368599667658 0.464724541687} N4 47 1
14 {} {0.578798636214 0.319496086272 0.377736137379} Si9 48 1
14 {} {0.573681106968 0.365909407086 0.572788196866} Si10 49 1
7 {} {0.611051783103 0.386050971287 0.662986719293} N5 50 1
7 {} {0.612871757219 0.25801348045 0.341385103255} N6 51 1
1 {} {0.648450762735 0.639099627975 0.57212910274} H22 52 1
1 {} {0.685842751179 0.617912195131 0.486506777833} H23 53 1
1 {} {0.623331548278 0.624649518884 0.319612369781} H24 54 1
1 {} {0.555526736107 0.568990863086 0.569769370215} H25 55 1
1 {} {0.532286424476 0.543986096651 0.466288522052} H26 56 1
1 {} {0.541161796431 0.630641675276 0.488373054634} H27 57 1
1 {} {0.601987950851 0.824853210535 0.469141994877} H28 58 1
1 {} {0.604630541149 0.77995993454 0.571992364512} H29 59 1
1 {} {0.570728448981 0.750239610214 0.4832155063} H30 60 1
1 {} {0.653830075489 0.750681615374 0.306029332351} H31 61 1
1 {} {0.698207685514 0.800465314672 0.514354038972} H32 62 1
1 {} {0.655168903978 0.415971396691 0.350055426601} H33 63 1
1 {} {0.682512874929 0.40036777397 0.501519612217} H34 64 1
1 {} {0.536791433804 0.287113695114 0.409057354604} H35 65 1
1 {} {0.570356122164 0.362443338292 0.296295541244} H36 66 1
1 {} {0.536801800724 0.41524444004 0.576558568667} H37 67 1
1 {} {0.556217902077 0.296778122481 0.582756665002} H38 68 1
1 {} {0.615256268316 0.427965218801 0.672232305919} H39 69 1
1 {} {0.633395453126 0.3583291775 0.670278936818} H40 70 1
1 {} {0.639338422076 0.268214657442 0.294469720205} H41 71 1
1 {} {0.623617243676 0.219119200768 0.382221186757} 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
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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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Color string {{#65d9f0}}
Criteria string {{}}
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Name string {{}}
Table string {{}}
Type string atom
UseColor int 0
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@data
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