iterations/neb0_image07_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_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 {} {0.218255402042 0.526305829423 0.331148577875} C1 1 1
14 {} {0.272193147427 0.489328375231 0.289363231276} Si1 2 1
14 {} {0.171573288179 0.53479065997 0.250176268773} Si2 3 1
8 {} {0.284769888046 0.522323602853 0.191478611149} O1 4 1
8 {} {0.312072930684 0.509711979123 0.360269885453} O2 5 1
6 {} {0.270235036072 0.396129357188 0.282354289317} C2 6 1
6 {} {0.140032732811 0.455075728655 0.232428235346} C3 7 1
8 {} {0.196060412791 0.560738322085 0.155923928392} O3 8 1
8 {} {0.136205498201 0.595877243675 0.277187802663} O4 9 1
14 {} {0.363578550144 0.53861078877 0.365263044652} Si3 10 1
7 {} {0.397860052309 0.475251315549 0.407205609393} N1 11 1
14 {} {0.451840926283 0.473400898672 0.364346752624} Si4 12 1
14 {} {0.377871158722 0.421197670758 0.490121949255} Si5 13 1
7 {} {0.348818108161 0.45917023467 0.575458069557} N2 14 1
7 {} {0.470929461993 0.554803244872 0.366171392915} N3 15 1
1 {} {0.206651501112 0.497686945966 0.389637439568} H1 16 1
1 {} {0.226119709285 0.577137237124 0.355325937944} H2 17 1
1 {} {0.259268100868 0.542514902661 0.160770494623} H3 18 1
1 {} {0.265073489301 0.373120274675 0.348177680563} H4 19 1
1 {} {0.301952267978 0.377088402805 0.255589563397} H5 20 1
1 {} {0.243461094881 0.379043991105 0.237650075258} H6 21 1
1 {} {0.113517786905 0.46127056632 0.182382635754} H7 22 1
1 {} {0.124494542228 0.437347579525 0.294618547525} H8 23 1
1 {} {0.162433715538 0.415260357568 0.208829204952} H9 24 1
1 {} {0.177546014414 0.583740131593 0.112664900877} H10 25 1
1 {} {0.107822429195 0.583496440237 0.303227361104} H11 26 1
1 {} {0.379992791044 0.558463348095 0.275485829683} H12 27 1
1 {} {0.362564803865 0.597332288584 0.426487203939} H13 28 1
1 {} {0.476837241675 0.422519653493 0.418183808014} H14 29 1
1 {} {0.454804344689 0.455458232441 0.267830774415} H15 30 1
1 {} {0.346525674954 0.372177231139 0.449615599021} H16 31 1
1 {} {0.417499832404 0.387172171006 0.529030245018} H17 32 1
1 {} {0.317219036964 0.475709292536 0.564270482343} H18 33 1
1 {} {0.364880524093 0.489644928884 0.619316590948} H19 34 1
1 {} {0.496636898145 0.567938729177 0.325588096158} H20 35 1
1 {} {0.475808257815 0.576518098283 0.426869335267} H21 36 1
6 {} {0.642658782143 0.639919668268 0.481470442095} C4 37 1
14 {} {0.603692809108 0.57622067344 0.43444373444} Si6 38 1
14 {} {0.639624294264 0.72629967286 0.436550320855} Si7 39 1
8 {} {0.599674490139 0.584206907413 0.324885387161} O5 40 1
8 {} {0.622357083927 0.500843375836 0.457816118167} O6 41 1
6 {} {0.547742783082 0.582810647544 0.486965072543} C5 42 1
6 {} {0.592004290994 0.776606216682 0.481393487707} C6 43 1
8 {} {0.635242771506 0.71537304521 0.326155367843} O7 44 1
8 {} {0.687202681912 0.767649775073 0.452256427199} O8 45 1
14 {} {0.632798818412 0.422932404315 0.429970994886} Si8 46 1
7 {} {0.587423999366 0.370869675087 0.44814340417} N4 47 1
14 {} {0.567900473773 0.321595809261 0.359529871733} Si9 48 1
14 {} {0.56273582389 0.367503396687 0.554599565146} Si10 49 1
7 {} {0.598127941616 0.386341598069 0.641318386386} N5 50 1
7 {} {0.602824074147 0.258844124686 0.322079372031} N6 51 1
1 {} {0.637844338829 0.64100317044 0.554364608679} H22 52 1
1 {} {0.676567764868 0.621037630091 0.469112174783} H23 53 1
1 {} {0.612300312901 0.626129615743 0.30227235028} H24 54 1
1 {} {0.546841523785 0.572849390707 0.55896490771} H25 55 1
1 {} {0.528173911908 0.543169828823 0.455236953251} H26 56 1
1 {} {0.531739665214 0.631276954703 0.472925209993} H27 57 1
1 {} {0.59125219157 0.827033333459 0.451973333346} H28 58 1
1 {} {0.594048459965 0.782166524161 0.554329511907} H29 59 1
1 {} {0.559922326864 0.752511314078 0.46619975077} H30 60 1
1 {} {0.643284245948 0.752761055283 0.288211732807} H31 61 1
1 {} {0.687540804924 0.80263530532 0.496937740745} H32 62 1
1 {} {0.644281793447 0.41805807069 0.333295270612} H33 63 1
1 {} {0.671970271655 0.402764614892 0.484836205783} H34 64 1
1 {} {0.526157115756 0.289701477801 0.392507116938} H35 65 1
1 {} {0.559722275463 0.36450239995 0.280188260457} H36 66 1
1 {} {0.52560596236 0.417003416178 0.561327207435} H37 67 1
1 {} {0.545552884996 0.29811575912 0.566388384742} H38 68 1
1 {} {0.604498878569 0.434826160124 0.656557963621} H39 69 1
1 {} {0.624989881774 0.357245132661 0.654725522476} H40 70 1
1 {} {0.627528935678 0.270047716884 0.277956969502} H41 71 1
1 {} {0.612436539053 0.221091030018 0.363469541347} 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
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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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Color string {{#65d9f0}}
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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