iterations/neb0_image09_iter17.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_image09
@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 {} {0.224026464275 0.52525287548 0.340499332925} C1 1 1
14 {} {0.27801404092 0.488330339991 0.298816961067} Si1 2 1
14 {} {0.17737309456 0.533696285071 0.259525310016} Si2 3 1
8 {} {0.29052898719 0.521232882402 0.200848708211} O1 4 1
8 {} {0.317805239109 0.508743482758 0.369749235077} O2 5 1
6 {} {0.276026104019 0.395087073701 0.291715031233} C2 6 1
6 {} {0.145801932982 0.453994654579 0.241775557739} C3 7 1
8 {} {0.201859472961 0.559753907974 0.165331644944} O3 8 1
8 {} {0.141982882982 0.594747692953 0.286524599349} O4 9 1
14 {} {0.369331636094 0.537711054441 0.374395800948} Si3 10 1
7 {} {0.402778924691 0.473774357745 0.41739938197} N1 11 1
14 {} {0.455253162495 0.470382933566 0.370215733774} Si4 12 1
14 {} {0.383451169253 0.419899076506 0.499982447631} Si5 13 1
7 {} {0.354641518031 0.458248347414 0.584701875123} N2 14 1
7 {} {0.46741466012 0.555916719894 0.362015143163} N3 15 1
1 {} {0.212445533878 0.496617424048 0.398976950216} H1 16 1
1 {} {0.231910358918 0.576075911908 0.364682831043} H2 17 1
1 {} {0.26504794599 0.541449667963 0.170134809579} H3 18 1
1 {} {0.270865607728 0.372055649248 0.357522060807} H4 19 1
1 {} {0.307735945674 0.375994131237 0.264983609889} H5 20 1
1 {} {0.249247036248 0.377972033327 0.24704113008} H6 21 1
1 {} {0.1192845141 0.460216280434 0.191722628938} H7 22 1
1 {} {0.130276439778 0.436279870398 0.303993845244} H8 23 1
1 {} {0.168211784644 0.414186955642 0.218191308068} H9 24 1
1 {} {0.183328674131 0.582683204206 0.122055226311} H10 25 1
1 {} {0.113611915514 0.582420557087 0.312618690679} H11 26 1
1 {} {0.385562128051 0.557311165269 0.284840994276} H12 27 1
1 {} {0.368374300521 0.596147273383 0.435805741187} H13 28 1
1 {} {0.482331865976 0.422609797837 0.426471057866} H14 29 1
1 {} {0.460589777616 0.452762903376 0.27517377494} H15 30 1
1 {} {0.35227884822 0.370995680957 0.459191797784} H16 31 1
1 {} {0.423313032815 0.38604966355 0.538382033691} H17 32 1
1 {} {0.323050834777 0.4745502312 0.573700169038} H18 33 1
1 {} {0.370629899716 0.488505889694 0.628666205962} H19 34 1
1 {} {0.499043583619 0.565949370123 0.334767081009} H20 35 1
1 {} {0.470819696289 0.576518795119 0.423409953051} H21 36 1
6 {} {0.638069061811 0.641639504441 0.471991514929} C4 37 1
14 {} {0.600791655396 0.578354763014 0.426123791459} Si6 38 1
14 {} {0.633973362822 0.727431000099 0.427098331212} Si7 39 1
8 {} {0.593422781711 0.585409668293 0.316776078174} O5 40 1
8 {} {0.616644073629 0.501629769271 0.448115215847} O6 41 1
6 {} {0.547757773064 0.587224090375 0.486706493404} C5 42 1
6 {} {0.586242638851 0.77761381206 0.471969111107} C6 43 1
8 {} {0.629567984804 0.716314705956 0.316696434009} O7 44 1
8 {} {0.681390906876 0.768812345824 0.442861395263} O8 45 1
14 {} {0.627025940857 0.423815284788 0.420602887623} Si8 46 1
7 {} {0.581675069232 0.371949296108 0.438838149062} N4 47 1
14 {} {0.562197815674 0.322570390316 0.350278497078} Si9 48 1
14 {} {0.557091770026 0.368454420807 0.545463296313} Si10 49 1
7 {} {0.592475381701 0.387321634349 0.631933785024} N5 50 1
7 {} {0.597103638405 0.25996093827 0.312801264497} N6 51 1
1 {} {0.632005964273 0.641906381022 0.544493695672} H22 52 1
1 {} {0.67151971825 0.622467946876 0.45975305711} H23 53 1
1 {} {0.606243919607 0.626887159485 0.293186790096} H24 54 1
1 {} {0.542762642425 0.574842680352 0.557216827425} H25 55 1
1 {} {0.535207906983 0.541580469444 0.45624818841} H26 56 1
1 {} {0.527930820282 0.630741361066 0.465360770421} H27 57 1
1 {} {0.58546663159 0.828095415533 0.442556786283} H28 58 1
1 {} {0.588254846266 0.783213507204 0.5449263681} H29 59 1
1 {} {0.55412757642 0.753594312599 0.456839670806} H30 60 1
1 {} {0.63748891037 0.753817023015 0.278829684489} H31 61 1
1 {} {0.681743800511 0.803737808608 0.48756989839} H32 62 1
1 {} {0.638491900588 0.41909997287 0.32382027361} H33 63 1
1 {} {0.666183690371 0.403830579737 0.475465651667} H34 64 1
1 {} {0.520364429388 0.290704240321 0.38308020945} H35 65 1
1 {} {0.553915019802 0.36558735641 0.2708726841} H36 66 1
1 {} {0.520154813444 0.418006316188 0.553002521189} H37 67 1
1 {} {0.539735236974 0.29911634103 0.557038622188} H38 68 1
1 {} {0.598729302866 0.435888604596 0.647244404722} H39 69 1
1 {} {0.619345735303 0.358268350609 0.645582913789} H40 70 1
1 {} {0.621716675678 0.271112301213 0.2685837569} H41 71 1
1 {} {0.606609438454 0.222179088412 0.354050431639} H42 72 1
@end
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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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@Columns Bond
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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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