iterations/neb0_image07_iter14.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 {} {0.218155810404 0.526321726553 0.331029331727} C1 1 1
14 {} {0.272109833946 0.489357206681 0.289260047659} Si1 2 1
14 {} {0.171479035369 0.534817245778 0.250027782095} Si2 3 1
8 {} {0.2846988691 0.522405963288 0.191414691649} O1 4 1
8 {} {0.31208575392 0.509681709237 0.360146987599} O2 5 1
6 {} {0.270149683554 0.396162880467 0.282186333906} C2 6 1
6 {} {0.139946904106 0.45509230245 0.232300160535} C3 7 1
8 {} {0.195982778391 0.560702374948 0.155778477067} O3 8 1
8 {} {0.136134999164 0.595887023097 0.276992996636} O4 9 1
14 {} {0.363579626767 0.538515892405 0.365207597381} Si3 10 1
7 {} {0.398085024717 0.475495809562 0.407081568336} N1 11 1
14 {} {0.451797460783 0.473232288493 0.364744797028} Si4 12 1
14 {} {0.377839292136 0.421449713973 0.489959539528} Si5 13 1
7 {} {0.348778015353 0.459199052606 0.575169351424} N2 14 1
7 {} {0.471740467655 0.554276678956 0.367766904337} N3 15 1
1 {} {0.206570287255 0.497694540286 0.389509027007} H1 16 1
1 {} {0.226025208903 0.577139347479 0.355204730846} H2 17 1
1 {} {0.259179651749 0.542529744839 0.160662478529} H3 18 1
1 {} {0.264993524079 0.373162941997 0.348013918147} H4 19 1
1 {} {0.301866523805 0.377109936162 0.255435318768} H5 20 1
1 {} {0.24337403849 0.379042048252 0.23750346299} H6 21 1
1 {} {0.113428967359 0.461276517653 0.182241475403} H7 22 1
1 {} {0.124407083475 0.437340069512 0.294485451573} H8 23 1
1 {} {0.162354259264 0.415283961476 0.208681375779} H9 24 1
1 {} {0.17747842667 0.583736279515 0.112535627942} H10 25 1
1 {} {0.107750027104 0.583560293276 0.303049833671} H11 26 1
1 {} {0.379940893015 0.558501577276 0.275422889007} H12 27 1
1 {} {0.36245613169 0.59732769136 0.426294590574} H13 28 1
1 {} {0.476783272874 0.422159255053 0.418381330111} H14 29 1
1 {} {0.454888509901 0.456334324798 0.268767879275} H15 30 1
1 {} {0.346474309833 0.37226992642 0.449420550786} H16 31 1
1 {} {0.417405825911 0.387182050359 0.528899159051} H17 32 1
1 {} {0.317197531042 0.475699150384 0.564142467221} H18 33 1
1 {} {0.364793059425 0.489595012805 0.619072650388} H19 34 1
1 {} {0.496984047441 0.568436723931 0.326374482247} H20 35 1
1 {} {0.477432304402 0.576267616413 0.427860694101} H21 36 1
6 {} {0.642256489523 0.639612965885 0.481566390478} C4 37 1
14 {} {0.603231231427 0.575945779931 0.434285575904} Si6 38 1
14 {} {0.639681208504 0.726150317721 0.436794058927} Si7 39 1
8 {} {0.599916717683 0.584046256629 0.324413051929} O5 40 1
8 {} {0.622269452055 0.500919086624 0.457973967236} O6 41 1
6 {} {0.547458125818 0.582773450407 0.485861697126} C5 42 1
6 {} {0.592087976455 0.776609993196 0.481530026366} C6 43 1
8 {} {0.635318279509 0.715368536509 0.326295781095} O7 44 1
8 {} {0.687252945895 0.767545252999 0.452446194923} O8 45 1
14 {} {0.632807637941 0.422995611739 0.430168688375} Si8 46 1
7 {} {0.587529084732 0.370885252502 0.448316458607} N4 47 1
14 {} {0.568074733477 0.321455814699 0.359743298576} Si9 48 1
14 {} {0.562735541515 0.367552975082 0.554455087461} Si10 49 1
7 {} {0.598106198438 0.386300316309 0.641457023453} N5 50 1
7 {} {0.602952498222 0.25886399323 0.322289270921} N6 51 1
1 {} {0.637881562238 0.641019667805 0.554597260802} H22 52 1
1 {} {0.676222471739 0.620815941424 0.469191235986} H23 53 1
1 {} {0.612505947664 0.626245868329 0.302335245074} H24 54 1
1 {} {0.546207814529 0.57220414609 0.557327685614} H25 55 1
1 {} {0.527254578008 0.543970440044 0.45439083657} H26 56 1
1 {} {0.531544747868 0.631360901184 0.472518881797} H27 57 1
1 {} {0.591324542008 0.827037186924 0.452113396317} H28 58 1
1 {} {0.594132090235 0.782140286064 0.554471361828} H29 59 1
1 {} {0.560010013551 0.752479742248 0.466324728151} H30 60 1
1 {} {0.643378081013 0.75277360636 0.288367937822} H31 61 1
1 {} {0.687626959545 0.802575407554 0.497068711867} H32 62 1
1 {} {0.644376846369 0.418033506421 0.333386758787} H33 63 1
1 {} {0.67203014972 0.402747898658 0.484936279291} H34 64 1
1 {} {0.526218039354 0.289699805379 0.392624971181} H35 65 1
1 {} {0.559790715119 0.364515148875 0.280266473962} H36 66 1
1 {} {0.525684444749 0.416977405563 0.56130936352} H37 67 1
1 {} {0.545635241084 0.298096821008 0.566548375529} H38 68 1
1 {} {0.604620432368 0.434913340037 0.656722151033} H39 69 1
1 {} {0.625123781582 0.357187166155 0.654887338911} H40 70 1
1 {} {0.627580690131 0.270041132006 0.278186024652} H41 71 1
1 {} {0.612503146739 0.221195044183 0.363610580008} 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}}}
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@data
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Atom2 reference AsymmetricAtom
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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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Criteria string {{}}
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Table string {{}}
Type string atom
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@data
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