iterations/neb0_image04_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_image04
@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 {} {0.210821040236 0.527725350287 0.318500106757} C1 1 1
14 {} {0.264565249391 0.490294479033 0.276888017153} Si1 2 1
14 {} {0.164119377487 0.536057439148 0.237832560031} Si2 3 1
8 {} {0.276783212317 0.521668207016 0.177922526512} O1 4 1
8 {} {0.304350627045 0.511605207096 0.347617488223} O2 5 1
6 {} {0.262576848518 0.397133610698 0.270589343927} C2 6 1
6 {} {0.13248869904 0.456474387634 0.22032848771} C3 7 1
8 {} {0.188384925529 0.562300342326 0.143510208435} O3 8 1
8 {} {0.128751118028 0.596793003076 0.266090639188} O4 9 1
14 {} {0.35579670012 0.540208765836 0.353285399359} Si3 10 1
7 {} {0.390103374881 0.476715911796 0.394565847108} N1 11 1
14 {} {0.443686600134 0.474477180462 0.350289909913} Si4 12 1
14 {} {0.370318214151 0.422609838659 0.477638948676} Si5 13 1
7 {} {0.341074563172 0.460258953589 0.563247205132} N2 14 1
7 {} {0.462387303653 0.556328572922 0.350955644381} N3 15 1
1 {} {0.199199573149 0.499292639769 0.377026570682} H1 16 1
1 {} {0.218882040763 0.578531828129 0.342396289065} H2 17 1
1 {} {0.251693020409 0.543700214188 0.148005833686} H3 18 1
1 {} {0.257276990904 0.373826151011 0.336165467508} H4 19 1
1 {} {0.294264869618 0.377891243929 0.243829022275} H5 20 1
1 {} {0.235832078703 0.380380403692 0.225618160206} H6 21 1
1 {} {0.106019316615 0.463001929773 0.17025154867} H7 22 1
1 {} {0.116845783068 0.439099956991 0.282557709355} H8 23 1
1 {} {0.154653839142 0.416339946689 0.196812336197} H9 24 1
1 {} {0.16973048886 0.585440573216 0.100576925827} H10 25 1
1 {} {0.100317642871 0.583955716015 0.291567325637} H11 26 1
1 {} {0.372341036267 0.560240722079 0.263880321574} H12 27 1
1 {} {0.354873407526 0.598833164571 0.414783799458} H13 28 1
1 {} {0.469206495061 0.424913862287 0.404486859383} H14 29 1
1 {} {0.44620429195 0.454334438842 0.254519513281} H15 30 1
1 {} {0.338957600737 0.373242063139 0.437498383103} H16 31 1
1 {} {0.410025256265 0.38846298484 0.516568683615} H17 32 1
1 {} {0.309515335594 0.476770577072 0.551862728364} H18 33 1
1 {} {0.356895879299 0.491136633517 0.60696323378} H19 34 1
1 {} {0.489141772769 0.56793466714 0.312116356567} H20 35 1
1 {} {0.466061905322 0.57867939397 0.411354972081} H21 36 1
6 {} {0.65113729831 0.638985178212 0.493607970236} C4 37 1
14 {} {0.611696990392 0.575002284824 0.448263822558} Si6 38 1
14 {} {0.647499429085 0.725336415141 0.448413588161} Si7 39 1
8 {} {0.605909242897 0.583432162868 0.338943313641} O5 40 1
8 {} {0.631198616457 0.500054047812 0.470574989002} O6 41 1
6 {} {0.556047724897 0.58065268843 0.502088991659} C5 42 1
6 {} {0.599578304326 0.77550295739 0.493032883248} C6 43 1
8 {} {0.643784658318 0.713801556172 0.337950263251} O7 44 1
8 {} {0.69474434136 0.767553185817 0.463964091658} O8 45 1
14 {} {0.640662584222 0.421730925623 0.442809039435} Si8 46 1
7 {} {0.594958336093 0.369961024563 0.460338308351} N4 47 1
14 {} {0.575442897357 0.32072487702 0.371736854395} Si9 48 1
14 {} {0.570313709009 0.365934867848 0.56709353832} Si10 49 1
7 {} {0.605487068454 0.384923739051 0.653864036292} N5 50 1
7 {} {0.610221897728 0.257828924412 0.334001442143} N6 51 1
1 {} {0.646245550366 0.640062826762 0.566561847915} H22 52 1
1 {} {0.685406248732 0.621194118943 0.481498028179} H23 53 1
1 {} {0.619332178871 0.624230283223 0.314782760967} H24 54 1
1 {} {0.555940025161 0.573209220136 0.57441205615} H25 55 1
1 {} {0.536513498885 0.540475128518 0.471324784783} H26 56 1
1 {} {0.539761647077 0.628964371642 0.486981838479} H27 57 1
1 {} {0.59878503645 0.825940819274 0.463814519526} H28 58 1
1 {} {0.601712720984 0.781090894195 0.566010402758} H29 59 1
1 {} {0.567359459952 0.751570190407 0.478295727634} H30 60 1
1 {} {0.650991908666 0.751437372643 0.299741681576} H31 61 1
1 {} {0.695084996869 0.801866736701 0.509480994664} H32 62 1
1 {} {0.651948161122 0.416827151002 0.345863385299} H33 63 1
1 {} {0.679765817729 0.401122331725 0.497652616096} H34 64 1
1 {} {0.533619420096 0.288720374816 0.404474693372} H35 65 1
1 {} {0.567169973179 0.363456958744 0.292007751857} H36 66 1
1 {} {0.532880797826 0.414834948202 0.574008926038} H37 67 1
1 {} {0.553490301824 0.296262867348 0.578412935823} H38 68 1
1 {} {0.61200784573 0.433774083369 0.668378193584} H39 69 1
1 {} {0.632683870863 0.356050333998 0.667260509884} H40 70 1
1 {} {0.634700001055 0.268616026743 0.289483235199} H41 71 1
1 {} {0.619448746153 0.219510651052 0.374573758428} 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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@end
@Columns Bond
AsymmetricBond reference AsymmetricBond
Atom1 reference Atom
Atom2 reference Atom
CellOffset2 int {{0 0 0}}
Key int 0
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@data
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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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