iterations/neb0_image03_iter21.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_image03
@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 {} {0.207699418832 0.528232710934 0.314022151952} C1 1 1
14 {} {0.261618852346 0.491236338353 0.272235542549} Si1 2 1
14 {} {0.16100524104 0.536708966471 0.233043387611} Si2 3 1
8 {} {0.27417658895 0.524245718971 0.174371498076} O1 4 1
8 {} {0.301625319614 0.511512795146 0.343111353226} O2 5 1
6 {} {0.259637039052 0.398056834524 0.265238790691} C2 6 1
6 {} {0.129444890403 0.457016546639 0.215285218198} C3 7 1
8 {} {0.185519425784 0.562545851619 0.138752119505} O3 8 1
8 {} {0.125682942719 0.597855354483 0.260041838226} O4 9 1
14 {} {0.353086270746 0.540435585024 0.348331134015} Si3 10 1
7 {} {0.38780360626 0.477537754723 0.38997805538} N1 11 1
14 {} {0.442185491187 0.475883416838 0.348909354308} Si4 12 1
14 {} {0.367440822352 0.423337884911 0.472722586662} Si5 13 1
7 {} {0.338301405271 0.461125806524 0.558130796415} N2 14 1
7 {} {0.464012004506 0.555707206303 0.354832546512} N3 15 1
1 {} {0.196076231578 0.49962320552 0.372510808611} H1 16 1
1 {} {0.215543916011 0.579078523329 0.338168988323} H2 17 1
1 {} {0.24868790187 0.544474171943 0.143632882919} H3 18 1
1 {} {0.254479303846 0.375045641717 0.331057697275} H4 19 1
1 {} {0.291352312399 0.37902714347 0.238471550096} H5 20 1
1 {} {0.23286237519 0.380977670046 0.220516270831} H6 21 1
1 {} {0.102931379513 0.463233265869 0.165228255159} H7 22 1
1 {} {0.113901959073 0.439293582425 0.277471676521} H8 23 1
1 {} {0.151844315509 0.417201585736 0.191682372189} H9 24 1
1 {} {0.166994238184 0.585655951476 0.095592760583} H10 25 1
1 {} {0.0972854564385 0.585490401507 0.286044148593} H11 26 1
1 {} {0.369483459384 0.56046199982 0.258479972957} H12 27 1
1 {} {0.351944735369 0.599337032433 0.409411291411} H13 28 1
1 {} {0.466263987383 0.423614804942 0.40156355211} H14 29 1
1 {} {0.444341415967 0.458541729808 0.252106205916} H15 30 1
1 {} {0.33597479798 0.374183516115 0.432419242408} H16 31 1
1 {} {0.406913829825 0.389075193228 0.511967659313} H17 32 1
1 {} {0.306689016549 0.477617316148 0.547153919876} H18 33 1
1 {} {0.354290495802 0.491550944658 0.602087719549} H19 34 1
1 {} {0.48709516002 0.570573171081 0.309194369019} H20 35 1
1 {} {0.469796913744 0.577883899337 0.414788770966} H21 36 1
6 {} {0.652545618813 0.637642297795 0.49863039333} C4 37 1
14 {} {0.613089957159 0.573784251073 0.45077051107} Si6 38 1
14 {} {0.650151402506 0.724235791618 0.453747467348} Si7 39 1
8 {} {0.610617433747 0.582086216483 0.341126449051} O5 40 1
8 {} {0.632803295717 0.499062598949 0.47500778671} O6 41 1
6 {} {0.556081394239 0.579930027908 0.500130952446} C5 42 1
6 {} {0.602576413261 0.774700140707 0.498505144158} C6 43 1
8 {} {0.64597458487 0.713455343064 0.343285622856} O7 44 1
8 {} {0.697788603274 0.765628894321 0.469446004871} O8 45 1
14 {} {0.64336264457 0.421170909859 0.447195618408} Si8 46 1
7 {} {0.598000094955 0.36890191546 0.465111702066} N4 47 1
14 {} {0.578434556213 0.31980079085 0.376765196662} Si9 48 1
14 {} {0.573324421014 0.36561708668 0.571876799886} Si10 49 1
7 {} {0.608501687593 0.384386853959 0.658547361955} N5 50 1
7 {} {0.6134299447 0.257004189723 0.339348217675} N6 51 1
1 {} {0.648389837582 0.639126502248 0.571706929792} H22 52 1
1 {} {0.686610720728 0.618872204439 0.486168695104} H23 53 1
1 {} {0.623028763389 0.624365711127 0.319235263114} H24 54 1
1 {} {0.556137125357 0.570031825637 0.572306521956} H25 55 1
1 {} {0.534177219131 0.542803657775 0.46829129121} H26 56 1
1 {} {0.541546934461 0.629805381679 0.489048581381} H27 57 1
1 {} {0.601808039484 0.825122356318 0.469098657118} H28 58 1
1 {} {0.604619278395 0.780234707746 0.571447309894} H29 59 1
1 {} {0.570510034126 0.750557673681 0.483328260544} H30 60 1
1 {} {0.653885690695 0.750878435879 0.305306940465} H31 61 1
1 {} {0.698108884428 0.800682404497 0.514088048987} H32 62 1
1 {} {0.65485331652 0.41609084494 0.350400477913} H33 63 1
1 {} {0.682516002587 0.400782722447 0.501929876164} H34 64 1
1 {} {0.536651968295 0.287767931909 0.409599451649} H35 65 1
1 {} {0.57026290536 0.362586203904 0.297195847782} H36 66 1
1 {} {0.536090731243 0.415000585204 0.578031495584} H37 67 1
1 {} {0.55614330452 0.296147583874 0.583464264271} H38 68 1
1 {} {0.615094472183 0.432974990931 0.673595723433} H39 69 1
1 {} {0.635551728912 0.355330026233 0.671821789492} H40 70 1
1 {} {0.6380470945 0.268119685757 0.295103103188} H41 71 1
1 {} {0.622969236975 0.219234659703 0.380587872106} 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
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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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