iterations/neb0_image07_iter24.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_image07
@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 {} {0.218342880038 0.52630076896 0.331287272589} C1 1 1
14 {} {0.272271587888 0.489305760835 0.289493261203} Si1 2 1
14 {} {0.171668986888 0.534786717894 0.250321606693} Si2 3 1
8 {} {0.284848885697 0.522231200896 0.191580893585} O1 4 1
8 {} {0.31212268344 0.509765987941 0.360411302124} O2 5 1
6 {} {0.270327835209 0.396110420057 0.282519545154} C2 6 1
6 {} {0.140126023881 0.455061242302 0.232574180701} C3 7 1
8 {} {0.196150813366 0.560765456292 0.156095673621} O3 8 1
8 {} {0.136298331257 0.59583134667 0.277384856748} O4 9 1
14 {} {0.363622492059 0.538607407308 0.365367646968} Si3 10 1
7 {} {0.397842460032 0.475117617532 0.40725262114} N1 11 1
14 {} {0.451560356315 0.473227603373 0.363739823662} Si4 12 1
14 {} {0.377898780425 0.421097196634 0.490394248863} Si5 13 1
7 {} {0.348869836069 0.459145505613 0.575709557041} N2 14 1
7 {} {0.469819510607 0.555217945227 0.364414948228} N3 15 1
1 {} {0.206745438627 0.497676428421 0.389766252864} H1 16 1
1 {} {0.226224308307 0.577124183616 0.355451992231} H2 17 1
1 {} {0.259360069867 0.542503730471 0.160882589194} H3 18 1
1 {} {0.265163281643 0.373080902261 0.348329266164} H4 19 1
1 {} {0.302043651961 0.377057243941 0.255760451042} H5 20 1
1 {} {0.243555063947 0.379037841936 0.237811966304} H6 21 1
1 {} {0.113611260452 0.461265994161 0.182529293814} H7 22 1
1 {} {0.12458560348 0.437347358608 0.294773030743} H8 23 1
1 {} {0.162523233229 0.415235314524 0.208986238702} H9 24 1
1 {} {0.17761845838 0.583743350948 0.112802614003} H10 25 1
1 {} {0.107904149125 0.583438702744 0.303411841165} H11 26 1
1 {} {0.380054664611 0.55843647415 0.27560904342} H12 27 1
1 {} {0.362674261824 0.597324873882 0.426658574987} H13 28 1
1 {} {0.476926557562 0.42284210556 0.418081386021} H14 29 1
1 {} {0.454793602724 0.454860823562 0.267413338591} H15 30 1
1 {} {0.346589530612 0.372087388908 0.449794222275} H16 31 1
1 {} {0.417605890895 0.387147762538 0.529160321204} H17 32 1
1 {} {0.317305167174 0.47569505479 0.564423294059} H18 33 1
1 {} {0.364950470472 0.489641786405 0.619477044457} H19 34 1
1 {} {0.496353215253 0.567614361597 0.325257709845} H20 35 1
1 {} {0.474227894869 0.576735414515 0.425272480408} H21 36 1
6 {} {0.64289035702 0.64009695936 0.481307471196} C4 37 1
14 {} {0.603957060427 0.576400932968 0.434820938847} Si6 38 1
14 {} {0.639580338872 0.726407101984 0.436371898448} Si7 39 1
8 {} {0.599408330684 0.584291371145 0.325091743266} O5 40 1
8 {} {0.622390996419 0.500870028442 0.457647644282} O6 41 1
6 {} {0.548410391675 0.582943708565 0.488233388928} C5 42 1
6 {} {0.591917873493 0.776618558907 0.481250609819} C6 43 1
8 {} {0.63515222784 0.715371257876 0.32597136184} O7 44 1
8 {} {0.687119155223 0.767752379652 0.452074699205} O8 45 1
14 {} {0.632713231023 0.422858859931 0.429811416333} Si8 46 1
7 {} {0.587347284051 0.370925356953 0.44812004059} N4 47 1
14 {} {0.567819941113 0.321543690904 0.359360627835} Si9 48 1
14 {} {0.562622209514 0.36750702493 0.554377148879} Si10 49 1
7 {} {0.598025944114 0.386333060776 0.641056896239} N5 50 1
7 {} {0.602731835433 0.258798298388 0.321861778408} N6 51 1
1 {} {0.637798001918 0.641001458621 0.554140612252} H22 52 1
1 {} {0.676794664479 0.621223113487 0.469012053265} H23 53 1
1 {} {0.612137292886 0.626106452506 0.302144742485} H24 54 1
1 {} {0.547311473091 0.573343116945 0.560237694504} H25 55 1
1 {} {0.529523955348 0.5425848856 0.456514613646} H26 56 1
1 {} {0.531911845073 0.631130987618 0.473231530061} H27 57 1
1 {} {0.591166345204 0.827037399743 0.451816994395} H28 58 1
1 {} {0.593957021254 0.782191170517 0.554183414886} H29 59 1
1 {} {0.559824183689 0.752544088465 0.466059238041} H30 60 1
1 {} {0.643186401714 0.752760920501 0.288037149162} H31 61 1
1 {} {0.687449893859 0.802677895505 0.496776062522} H32 62 1
1 {} {0.644189423408 0.418085377765 0.333146595629} H33 63 1
1 {} {0.671905904308 0.402786169389 0.484728807084} H34 64 1
1 {} {0.526077958062 0.289725131362 0.392374801724} H35 65 1
1 {} {0.559632492545 0.364534914923 0.280047365984} H36 66 1
1 {} {0.525547364646 0.417003609268 0.561368765873} H37 67 1
1 {} {0.545468384223 0.298109526097 0.566269144507} H38 68 1
1 {} {0.604405352043 0.434918509376 0.656466378738} H39 69 1
1 {} {0.624981342569 0.357188935737 0.654651025807} H40 70 1
1 {} {0.62741028196 0.270048659769 0.277818248045} H41 71 1
1 {} {0.612323856359 0.221112756097 0.36322482852} 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 {{}}
DisplayLine int 0
IeqJ int 1
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Name string {{}}
Table string {{}}
Type string atom
UseColor int 0
@end
@data
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