iterations/neb0_image07_iter53.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 {} {0.220006648093 0.526131436825 0.333942181767} C1 1 1
14 {} {0.273682440782 0.488875865449 0.292261360765} Si1 2 1
14 {} {0.173511631708 0.534604777836 0.2534076931} Si2 3 1
8 {} {0.286434473195 0.520177030925 0.193382379058} O1 4 1
8 {} {0.312101053687 0.511576922081 0.364427869269} O2 5 1
6 {} {0.272276291868 0.395541137063 0.286130178019} C2 6 1
6 {} {0.142148051272 0.454815537949 0.235651227108} C3 7 1
8 {} {0.197943345145 0.561452835649 0.159693773025} O3 8 1
8 {} {0.138035170604 0.595066456095 0.28172128551} O4 9 1
14 {} {0.363856424704 0.537711804595 0.36740562355} Si3 10 1
7 {} {0.396461856188 0.471475184095 0.406095010492} N1 11 1
14 {} {0.447007423597 0.470404977885 0.35132030837} Si4 12 1
14 {} {0.378909389909 0.419650725455 0.49320782786} Si5 13 1
7 {} {0.350467031532 0.45818893504 0.579548891915} N2 14 1
7 {} {0.454134788668 0.557628107949 0.333410193288} N3 15 1
1 {} {0.208748905365 0.497509037826 0.392630748713} H1 16 1
1 {} {0.228496918707 0.576746736613 0.358086536949} H2 17 1
1 {} {0.26135665657 0.542159134792 0.163214739436} H3 18 1
1 {} {0.267039613648 0.372313646153 0.351835021799} H4 19 1
1 {} {0.30401498377 0.376454612807 0.259420997119} H5 20 1
1 {} {0.24555698257 0.378625305573 0.241239352814} H6 21 1
1 {} {0.115654653741 0.461101982897 0.185694791507} H7 22 1
1 {} {0.12658236332 0.437442806031 0.297977864155} H8 23 1
1 {} {0.164400114953 0.414741426752 0.212347017734} H9 24 1
1 {} {0.179194587367 0.583782750998 0.11602154872} H10 25 1
1 {} {0.109667424383 0.58204558618 0.307481436894} H11 26 1
1 {} {0.379851740415 0.557560449353 0.277725548272} H12 27 1
1 {} {0.365159025205 0.59637327545 0.429809449296} H13 28 1
1 {} {0.478487837442 0.433421062255 0.411462844626} H14 29 1
1 {} {0.452280336944 0.439285893501 0.260790658324} H15 30 1
1 {} {0.3475049603 0.369111155281 0.455661842707} H16 31 1
1 {} {0.419334305282 0.38678618553 0.532162402583} H17 32 1
1 {} {0.319153407953 0.475479203699 0.568231360905} H18 33 1
1 {} {0.366348328381 0.489335381303 0.622728766258} H19 34 1
1 {} {0.487224902016 0.56487528077 0.319414120039} H20 35 1
1 {} {0.44548025243 0.583721144551 0.390825062636} H21 36 1
6 {} {0.648519685566 0.641956094468 0.478503620839} C4 37 1
14 {} {0.608271488351 0.578678841815 0.43925787204} Si6 38 1
14 {} {0.639503809844 0.727798237615 0.432644238413} Si7 39 1
8 {} {0.594323010849 0.586969576913 0.333363925139} O5 40 1
8 {} {0.62529893385 0.50172526044 0.454957405769} O6 41 1
6 {} {0.558072527453 0.58261440533 0.508897856104} C5 42 1
6 {} {0.590409618222 0.776425020831 0.477884014702} C6 43 1
8 {} {0.633613425665 0.716212222507 0.322491437164} O7 44 1
8 {} {0.686015194571 0.772563439046 0.446482610242} O8 45 1
14 {} {0.631775472495 0.422599248539 0.426860831307} Si8 46 1
7 {} {0.585627559401 0.371794784492 0.445388651885} N4 47 1
14 {} {0.565818809944 0.32186867815 0.355863825165} Si9 48 1
14 {} {0.561134175626 0.367245396477 0.551618723629} Si10 49 1
7 {} {0.596842901108 0.386332211943 0.637426661926} N5 50 1
7 {} {0.600354071214 0.258834124337 0.31780733099} N6 51 1
1 {} {0.640177538293 0.6426978859 0.550216509425} H22 52 1
1 {} {0.683778264526 0.628392908446 0.469566654339} H23 53 1
1 {} {0.607456753342 0.624646187912 0.301738793797} H24 54 1
1 {} {0.559629413794 0.585509186067 0.580644784988} H25 55 1
1 {} {0.546848941688 0.533771725196 0.487335409198} H26 56 1
1 {} {0.535265113026 0.622959700386 0.482820964092} H27 57 1
1 {} {0.589386040142 0.827003918399 0.448418342591} H28 58 1
1 {} {0.592154385902 0.782614559627 0.550845163087} H29 59 1
1 {} {0.558031302771 0.752842661817 0.462767800868} H30 60 1
1 {} {0.640992706903 0.753089050271 0.283225398519} H31 61 1
1 {} {0.685829741812 0.805162617783 0.494128697137} H32 62 1
1 {} {0.642248479614 0.417788280603 0.329880222632} H33 63 1
1 {} {0.670766045431 0.401611446417 0.482027886581} H34 64 1
1 {} {0.524159948189 0.289858065842 0.389451149397} H35 65 1
1 {} {0.557699628379 0.365015855809 0.277014576749} H36 66 1
1 {} {0.524136333802 0.41706289855 0.561578174106} H37 67 1
1 {} {0.543697187517 0.298019709713 0.563269672913} H38 68 1
1 {} {0.602383846224 0.435026168191 0.6540990552} H39 69 1
1 {} {0.623927426484 0.357451985924 0.652388218861} H40 70 1
1 {} {0.625096739902 0.270171716357 0.274044485032} H41 71 1
1 {} {0.609916993272 0.22081504159 0.358529146448} H42 72 1
@end
@Columns Cell
Constraints string {a b c A B G}
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Parameters double {{10.0 10.0 10.0 90.0 90.0 90.0}}
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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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@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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