iterations/neb0_image08_iter63.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_image08
@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 {} {0.225923436619 0.524611053948 0.345593114294} C1 1 1
14 {} {0.278512250648 0.486901414645 0.303820832212} Si1 2 1
14 {} {0.180248474838 0.533808755204 0.265501847912} Si2 3 1
8 {} {0.293160521868 0.516745886222 0.20528490831} O1 4 1
8 {} {0.310672076716 0.514063915825 0.385288067026} O2 5 1
6 {} {0.279779826525 0.393770807987 0.298922158519} C2 6 1
6 {} {0.149697305794 0.453495916726 0.247375031412} C3 7 1
8 {} {0.205487335029 0.561208255962 0.1729547515} O3 8 1
8 {} {0.144988354076 0.593926867452 0.294866847665} O4 9 1
14 {} {0.363990830536 0.532642101424 0.378733690117} Si3 10 1
7 {} {0.39511410886 0.460889238291 0.403325332209} N1 11 1
14 {} {0.441639360705 0.466314726023 0.334445115954} Si4 12 1
14 {} {0.383651697932 0.41503165154 0.502607250504} Si5 13 1
7 {} {0.358153774734 0.456770745205 0.588683208246} N2 14 1
7 {} {0.436595156556 0.552766092263 0.294300096203} N3 15 1
1 {} {0.216057406861 0.496106045179 0.405099167484} H1 16 1
1 {} {0.236400989635 0.57439147988 0.36926724534} H2 17 1
1 {} {0.269097467219 0.540681502606 0.174907656252} H3 18 1
1 {} {0.27446580114 0.370577186859 0.364648846427} H4 19 1
1 {} {0.311612148431 0.374901809412 0.272245684911} H5 20 1
1 {} {0.25322853108 0.376498773609 0.253635601886} H6 21 1
1 {} {0.123180446772 0.459794112565 0.197570330219} H7 22 1
1 {} {0.134256587529 0.436753128628 0.31023296803} H8 23 1
1 {} {0.171841274959 0.413035267835 0.224561421917} H9 24 1
1 {} {0.186625466607 0.582813191052 0.128457018858} H10 25 1
1 {} {0.116951731247 0.579307435111 0.320930917915} H11 26 1
1 {} {0.371300677866 0.55321724474 0.283413031722} H12 27 1
1 {} {0.373903916685 0.589850582028 0.439126895184} H13 28 1
1 {} {0.482790936596 0.460487226366 0.390604442621} H14 29 1
1 {} {0.445819884562 0.407957499225 0.26187446836} H15 30 1
1 {} {0.352694205136 0.361148346516 0.478827273254} H16 31 1
1 {} {0.425021141476 0.386994096666 0.54184681678} H17 32 1
1 {} {0.326593459034 0.473908227494 0.582538884994} H18 33 1
1 {} {0.373927844936 0.486483310416 0.633854832273} H19 34 1
1 {} {0.462115116189 0.578197163339 0.314737308329} H20 35 1
1 {} {0.407495867513 0.590900721175 0.303715145123} H21 36 1
6 {} {0.657292176998 0.647253555174 0.467069189448} C4 37 1
14 {} {0.611932209395 0.57877644243 0.441507653098} Si6 38 1
14 {} {0.638769330139 0.731963882025 0.419605855744} Si7 39 1
8 {} {0.582291769749 0.593166117498 0.348804293545} O5 40 1
8 {} {0.632487907968 0.501830244357 0.442476095263} O6 41 1
6 {} {0.571693487986 0.579768136506 0.534893605558} C5 42 1
6 {} {0.585546560872 0.774885258445 0.464531323403} C6 43 1
8 {} {0.62993205749 0.719603288312 0.31035473685} O7 44 1
8 {} {0.679531242071 0.788447238394 0.429084947538} O8 45 1
14 {} {0.62774138271 0.422965215981 0.415538082955} Si8 46 1
7 {} {0.578913290037 0.376399460357 0.434051100953} N4 47 1
14 {} {0.558539486877 0.324278822965 0.345862809819} Si9 48 1
14 {} {0.554736477862 0.36822773595 0.54029974095} Si10 49 1
7 {} {0.591439517209 0.385752796497 0.627224204673} N5 50 1
7 {} {0.592481451608 0.260987267568 0.306064976274} N6 51 1
1 {} {0.65097944779 0.651638145452 0.539692488524} H22 52 1
1 {} {0.693903414931 0.648876313963 0.46962909075} H23 53 1
1 {} {0.593396202767 0.62328156496 0.301400667097} H24 54 1
1 {} {0.582661720631 0.608294326344 0.590927983167} H25 55 1
1 {} {0.563227985724 0.528198744761 0.561589873779} H26 56 1
1 {} {0.539230362531 0.594754866366 0.507166183268} H27 57 1
1 {} {0.58313420663 0.825434977196 0.434868561804} H28 58 1
1 {} {0.585378670457 0.783008985381 0.536986149258} H29 59 1
1 {} {0.55305725654 0.751613131572 0.44850951068} H30 60 1
1 {} {0.632745981358 0.755285206898 0.267711813051} H31 61 1
1 {} {0.680185495583 0.813619627515 0.482501599692} H32 62 1
1 {} {0.634789872422 0.415678040505 0.317137354956} H33 63 1
1 {} {0.664937021764 0.39540787485 0.468267600295} H34 64 1
1 {} {0.516731967614 0.291189062021 0.377616034538} H35 65 1
1 {} {0.549575809611 0.366708177798 0.265398415312} H36 66 1
1 {} {0.518712402861 0.417655100864 0.55705844619} H37 67 1
1 {} {0.536613887477 0.298629840362 0.550772170661} H38 68 1
1 {} {0.595140752268 0.434648539404 0.6438998687} H39 69 1
1 {} {0.619105465609 0.358920159031 0.642336155156} H40 70 1
1 {} {0.616600735365 0.271706167885 0.260758235921} H41 71 1
1 {} {0.601245475356 0.221496854381 0.344412945644} 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
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@data
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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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Type string atom
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@data
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