iterations/neb0_image06_iter22.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 {} {0.215571437476 0.52678531683 0.326760093848} C1 1 1
14 {} {0.269507803799 0.489808800951 0.28498940246} Si1 2 1
14 {} {0.168878995702 0.535244178127 0.245802282423} Si2 3 1
8 {} {0.282074597905 0.522814736889 0.187111893019} O1 4 1
8 {} {0.309426903085 0.510173155163 0.355872664278} O2 5 1
6 {} {0.267545063222 0.396613241659 0.278001408797} C2 6 1
6 {} {0.137316885995 0.455545542945 0.228030684268} C3 7 1
8 {} {0.193382350139 0.561203824763 0.15157627146} O3 8 1
8 {} {0.133509247407 0.596319891113 0.272789759369} O4 9 1
14 {} {0.360923495605 0.539083519665 0.360990062138} Si3 10 1
7 {} {0.395398519015 0.475926688763 0.40281628221} N1 11 1
14 {} {0.449527515577 0.474116416003 0.360715587317} Si4 12 1
14 {} {0.375242231976 0.421813165929 0.485658135318} Si5 13 1
7 {} {0.34614279006 0.459685927341 0.571013954304} N2 14 1
7 {} {0.46983419793 0.554881325108 0.364387532053} N3 15 1
1 {} {0.20395412586 0.498185436 0.385248961059} H1 16 1
1 {} {0.22341342103 0.577625014215 0.350926942621} H2 17 1
1 {} {0.256568947453 0.543013190889 0.156410542604} H3 18 1
1 {} {0.262377060279 0.373612742863 0.343829749709} H4 19 1
1 {} {0.299258871842 0.377573371865 0.251226789139} H5 20 1
1 {} {0.24076205039 0.379540730886 0.233300016743} H6 21 1
1 {} {0.11079784398 0.461767994193 0.177990082467} H7 22 1
1 {} {0.121785729246 0.437835995908 0.290241311545} H8 23 1
1 {} {0.159722122389 0.415735269629 0.204434436409} H9 24 1
1 {} {0.174862274668 0.58421829627 0.108330025374} H10 25 1
1 {} {0.105122377761 0.583995934099 0.298856585486} H11 26 1
1 {} {0.377324936831 0.558992280472 0.271174220813} H12 27 1
1 {} {0.359844254468 0.597867191978 0.422154042026} H13 28 1
1 {} {0.47414141703 0.422667885384 0.414055933502} H14 29 1
1 {} {0.452159292107 0.456479818701 0.264112178171} H15 30 1
1 {} {0.343845791656 0.372729847284 0.445245430271} H16 31 1
1 {} {0.414802735189 0.387659618092 0.524710887146} H17 32 1
1 {} {0.314536466867 0.476200050558 0.559907958022} H18 33 1
1 {} {0.362178631566 0.490138948719 0.614921103502} H19 34 1
1 {} {0.494507084614 0.568735301119 0.321539212147} H20 35 1
1 {} {0.475250745659 0.576703573895 0.424756069503} H21 36 1
6 {} {0.64500654055 0.639237424331 0.485848362109} C4 37 1
14 {} {0.605837542093 0.575476710507 0.438459829634} Si6 38 1
14 {} {0.642289236748 0.725728440699 0.440942908892} Si7 39 1
8 {} {0.602555655147 0.583612415494 0.328838794961} O5 40 1
8 {} {0.624992664577 0.500397560582 0.462202643512} O6 41 1
6 {} {0.549454257538 0.581878950901 0.489559455182} C5 42 1
6 {} {0.594691353102 0.776128906968 0.485711985802} C6 43 1
8 {} {0.638075682193 0.714849154154 0.330491053278} O7 44 1
8 {} {0.689870867295 0.7671103676 0.456691949135} O8 45 1
14 {} {0.635483927902 0.42248874959 0.434328293715} Si8 46 1
7 {} {0.590124418579 0.370380728756 0.452531864259} N4 47 1
14 {} {0.570587084678 0.32113163841 0.363922532465} Si9 48 1
14 {} {0.565397536268 0.367037832045 0.558935756988} Si10 49 1
7 {} {0.600763921495 0.385862140583 0.64572696154} N5 50 1
7 {} {0.605545807025 0.2584167817 0.326530849224} N6 51 1
1 {} {0.640518796832 0.640546652366 0.55883664442} H22 52 1
1 {} {0.678993373242 0.620435385179 0.473451439943} H23 53 1
1 {} {0.61508418332 0.625710816211 0.306583719201} H24 54 1
1 {} {0.548983298263 0.571958522839 0.561630503492} H25 55 1
1 {} {0.528776844071 0.543403962296 0.457760061646} H26 56 1
1 {} {0.534104743643 0.631040165048 0.476869583834} H27 57 1
1 {} {0.593930637572 0.826564716666 0.456332952069} H28 58 1
1 {} {0.596748661399 0.781665368949 0.558656859586} H29 59 1
1 {} {0.562609513969 0.752015867305 0.470566274638} H30 60 1
1 {} {0.646003726479 0.752302428104 0.292559132198} H31 61 1
1 {} {0.690227116745 0.802130185946 0.501332572653} H32 62 1
1 {} {0.646980483882 0.417555497496 0.337619192203} H33 63 1
1 {} {0.674661420616 0.402259937905 0.489187123614} H34 64 1
1 {} {0.528829961865 0.289213367478 0.396874425019} H35 65 1
1 {} {0.56241298554 0.364028529564 0.284506388213} H36 66 1
1 {} {0.528230957616 0.416518982599 0.56551650088} H37 67 1
1 {} {0.548241433701 0.29762795521 0.570756647548} H38 68 1
1 {} {0.607185874114 0.434349508431 0.660912063414} H39 69 1
1 {} {0.627644988079 0.356759671159 0.659067403647} H40 70 1
1 {} {0.630211700928 0.269559082783 0.282333874809} H41 71 1
1 {} {0.615122453576 0.220624328476 0.367843011905} 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
Order 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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@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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