iterations/neb0_image04_iter30.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_image04
@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 {} {0.210394727959 0.52775233914 0.318284287887} C1 1 1
14 {} {0.264260269054 0.490655015208 0.276441732104} Si1 2 1
14 {} {0.163689099069 0.536217196393 0.237367277928} Si2 3 1
8 {} {0.276793316885 0.523480355826 0.178408010857} O1 4 1
8 {} {0.304172358564 0.511142170262 0.347419447764} O2 5 1
6 {} {0.262298411717 0.397472478688 0.269621927967} C2 6 1
6 {} {0.132124308082 0.456527026616 0.219647134615} C3 7 1
8 {} {0.188120307391 0.562117435424 0.143031555554} O3 8 1
8 {} {0.128324157167 0.59726056472 0.264534714386} O4 9 1
14 {} {0.355666424616 0.54005535991 0.35265066369} Si3 10 1
7 {} {0.390332725674 0.476975761994 0.394250980768} N1 11 1
14 {} {0.444561118422 0.475331599387 0.352517714625} Si4 12 1
14 {} {0.370053663377 0.422768145105 0.477164347699} Si5 13 1
7 {} {0.340919283241 0.460607710492 0.562538934877} N2 14 1
7 {} {0.465680898957 0.555634010866 0.357448373629} N3 15 1
1 {} {0.198745146008 0.499168436555 0.376765132441} H1 16 1
1 {} {0.218246444301 0.578601507045 0.342408170214} H2 17 1
1 {} {0.251337634821 0.543958911772 0.147879029833} H3 18 1
1 {} {0.257113212646 0.374453745504 0.335438341597} H4 19 1
1 {} {0.29401811527 0.378467169736 0.24283183651} H5 20 1
1 {} {0.235521653145 0.380501190492 0.224836825235} H6 21 1
1 {} {0.105612988294 0.462786875875 0.169594268496} H7 22 1
1 {} {0.116560651723 0.438851932523 0.281844579255} H8 23 1
1 {} {0.154483553564 0.416655378906 0.196041174045} H9 24 1
1 {} {0.169617783559 0.585223121617 0.099899332319} H10 25 1
1 {} {0.0999451459732 0.584832310455 0.290466055703} H11 26 1
1 {} {0.372136126803 0.560011562689 0.262805861474} H12 27 1
1 {} {0.354596895391 0.598885817181 0.413806513445} H13 28 1
1 {} {0.468926615232 0.423393135519 0.405667952561} H14 29 1
1 {} {0.446834857115 0.45740616539 0.255903984835} H15 30 1
1 {} {0.338630120876 0.373632710119 0.436736206887} H16 31 1
1 {} {0.409605168248 0.388585218115 0.51621725517} H17 32 1
1 {} {0.309295709458 0.47708699947 0.551417617042} H18 33 1
1 {} {0.356912248641 0.491085250214 0.606442256122} H19 34 1
1 {} {0.489603320169 0.569600720498 0.31291745533} H20 35 1
1 {} {0.471106995254 0.577567690975 0.417742242176} H21 36 1
6 {} {0.650179654654 0.63828762527 0.494291647163} C4 37 1
14 {} {0.610766034565 0.574442113775 0.44696076803} Si6 38 1
14 {} {0.647541549899 0.724859542394 0.449333484708} Si7 39 1
8 {} {0.607657976427 0.582692760717 0.337311898692} O5 40 1
8 {} {0.630345007355 0.49955657642 0.470755064265} O6 41 1
6 {} {0.554017243509 0.580549500114 0.497150072068} C5 42 1
6 {} {0.599897374767 0.7752331172 0.494093852291} C6 43 1
8 {} {0.643389126962 0.713878351674 0.338885162247} O7 44 1
8 {} {0.695089424041 0.766287152119 0.465025607514} O8 45 1
14 {} {0.640725872928 0.421619840124 0.442930699957} Si8 46 1
7 {} {0.595328940426 0.369521107622 0.460919798007} N4 47 1
14 {} {0.575769219506 0.320306471197 0.372367759128} Si9 48 1
14 {} {0.570665130753 0.366079540851 0.56747803006} Si10 49 1
7 {} {0.605884205387 0.384896723953 0.654378220199} N5 50 1
7 {} {0.610752133165 0.257549074648 0.335008268822} N6 51 1
1 {} {0.645811649434 0.639627576228 0.567311303389} H22 52 1
1 {} {0.684248579354 0.619603236575 0.481856776118} H23 53 1
1 {} {0.6202647463 0.624737911323 0.314979605641} H24 54 1
1 {} {0.553986203853 0.571000347879 0.569380351081} H25 55 1
1 {} {0.532708024905 0.542699177168 0.465309322625} H26 56 1
1 {} {0.539166548017 0.63009657028 0.485258111415} H27 57 1
1 {} {0.599151349314 0.825674423993 0.464726401624} H28 58 1
1 {} {0.601971470479 0.78077390475 0.56703493895} H29 59 1
1 {} {0.567802193157 0.751125980967 0.478989133125} H30 60 1
1 {} {0.651240189212 0.751364690885 0.300919160097} H31 61 1
1 {} {0.695448457383 0.801245343645 0.509815650903} H32 62 1
1 {} {0.652216441222 0.416628332832 0.346166826101} H33 63 1
1 {} {0.679906388933 0.401251908726 0.497726565791} H34 64 1
1 {} {0.534010204997 0.288295549668 0.405201434209} H35 65 1
1 {} {0.567590862602 0.363112935979 0.292775590069} H36 66 1
1 {} {0.533412730405 0.415387229738 0.573842410926} H37 67 1
1 {} {0.553530045612 0.296594602352 0.579092420325} H38 68 1
1 {} {0.612431584431 0.433460898907 0.669210530056} H39 69 1
1 {} {0.632898855882 0.355850002588 0.667537118144} H40 70 1
1 {} {0.635373846661 0.268580902689 0.29067699342} H41 71 1
1 {} {0.620257112208 0.219678886249 0.376117969882} 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}}}
ToFractionals double {{{0.10000000000000001 0.0 0.0} {0.0 0.10000000000000001 0.0} {0.0 0.0 0.10000000000000001}}}
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@data
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Atom1 reference AsymmetricAtom
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Key int 0
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@end
@Columns Bond
AsymmetricBond reference AsymmetricBond
Atom1 reference Atom
Atom2 reference Atom
CellOffset2 int {{0 0 0}}
Key int 0
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@data
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Color string {{#65d9f0}}
Criteria string {{}}
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Table string {{}}
Type string atom
UseColor int 0
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@data
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