iterations/neb0_image07_iter45.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 {} {0.220210233899 0.526162151829 0.334159308266} C1 1 1
14 {} {0.273795840268 0.488884879849 0.292344996603} Si1 2 1
14 {} {0.173650761386 0.534594820904 0.25343806896} Si2 3 1
8 {} {0.28649625361 0.520174800895 0.193574355616} O1 4 1
8 {} {0.312861568223 0.511207373694 0.363965066486} O2 5 1
6 {} {0.272383782715 0.395618890495 0.286242118703} C2 6 1
6 {} {0.142231680742 0.454818679787 0.23580878293} C3 7 1
8 {} {0.198072041026 0.561471426676 0.159804827084} O3 8 1
8 {} {0.138226431985 0.594844630743 0.281847298924} O4 9 1
14 {} {0.364683194323 0.538379992696 0.367565716814} Si3 10 1
7 {} {0.396493722671 0.471792922871 0.408156357069} N1 11 1
14 {} {0.446079892912 0.468471542904 0.349746973005} Si4 12 1
14 {} {0.378987865238 0.419639956049 0.494823422768} Si5 13 1
7 {} {0.35031573338 0.458213536385 0.58045535116} N2 14 1
7 {} {0.447812872488 0.56172114004 0.326702273079} N3 15 1
1 {} {0.208818169898 0.497451180791 0.392672432551} H1 16 1
1 {} {0.228566855511 0.576823318042 0.358222319144} H2 17 1
1 {} {0.261459103495 0.542174168883 0.163384761083} H3 18 1
1 {} {0.267128489385 0.372243439077 0.351724098863} H4 19 1
1 {} {0.304064749107 0.376372272467 0.259545267807} H5 20 1
1 {} {0.245614150484 0.378782232337 0.241365359544} H6 21 1
1 {} {0.115691912394 0.461150361209 0.185772537726} H7 22 1
1 {} {0.126608235894 0.43737695387 0.298156294281} H8 23 1
1 {} {0.164478563705 0.414701274194 0.212458610605} H9 24 1
1 {} {0.17925125656 0.583761814497 0.116036910956} H10 25 1
1 {} {0.109760877078 0.582110588232 0.307497565178} H11 26 1
1 {} {0.380882196872 0.557699150676 0.278295869625} H12 27 1
1 {} {0.365132579366 0.596740667933 0.430130523408} H13 28 1
1 {} {0.478712980559 0.431717946864 0.413908220367} H14 29 1
1 {} {0.453683564906 0.440734764661 0.259694198428} H15 30 1
1 {} {0.347769884986 0.369648900612 0.454474724696} H16 31 1
1 {} {0.419685548527 0.386653513413 0.532142964422} H17 32 1
1 {} {0.319113185676 0.47551759281 0.568044264693} H18 33 1
1 {} {0.366432310979 0.489534065704 0.622988741842} H19 34 1
1 {} {0.489125966498 0.562088053078 0.318952678685} H20 35 1
1 {} {0.440922173503 0.583097170885 0.390149493884} H21 36 1
6 {} {0.648074366445 0.642789397875 0.47812013873} C4 37 1
14 {} {0.609625839198 0.579737496254 0.440107857655} Si6 38 1
14 {} {0.63886229087 0.728048240778 0.432266181506} Si7 39 1
8 {} {0.593802401625 0.586803168883 0.332123964461} O5 40 1
8 {} {0.624060423507 0.50120968137 0.454208212417} O6 41 1
6 {} {0.560875310492 0.586899034075 0.512848564285} C5 42 1
6 {} {0.590094792645 0.776694500648 0.477982016541} C6 43 1
8 {} {0.633293111964 0.715788882003 0.322226111526} O7 44 1
8 {} {0.68568911795 0.771106862681 0.447224834681} O8 45 1
14 {} {0.631396537412 0.422592356381 0.427602154498} Si8 46 1
7 {} {0.585311713894 0.370947894079 0.443910799108} N4 47 1
14 {} {0.566080870174 0.321843409656 0.356646447622} Si9 48 1
14 {} {0.56100774145 0.367710196441 0.552564374607} Si10 49 1
7 {} {0.596746713426 0.386434225373 0.636435994534} N5 50 1
7 {} {0.60029319468 0.258351016148 0.317239832262} N6 51 1
1 {} {0.638148494373 0.641707480797 0.549521177808} H22 52 1
1 {} {0.682608260614 0.626664032042 0.467947627211} H23 53 1
1 {} {0.607955943224 0.624834346604 0.300467517379} H24 54 1
1 {} {0.558532314604 0.584628527586 0.586686078459} H25 55 1
1 {} {0.555288862916 0.530923192671 0.486638161953} H26 56 1
1 {} {0.536143121056 0.624345131783 0.481531879729} H27 57 1
1 {} {0.589263187274 0.827188042477 0.448314180056} H28 58 1
1 {} {0.591998799748 0.782712997162 0.550938453514} H29 59 1
1 {} {0.557785443888 0.75314744644 0.462848929084} H30 60 1
1 {} {0.640989464266 0.752889171794 0.283678028354} H31 61 1
1 {} {0.68559380044 0.804436087567 0.493743289439} H32 62 1
1 {} {0.642147618943 0.418269597365 0.329488398779} H33 63 1
1 {} {0.670517867013 0.402663543477 0.481986908144} H34 64 1
1 {} {0.524210403077 0.290030064465 0.389409155463} H35 65 1
1 {} {0.557667579852 0.365086980729 0.277056081956} H36 66 1
1 {} {0.524003846679 0.417176613247 0.561981181467} H37 67 1
1 {} {0.543539805852 0.297827641312 0.563322604081} H38 68 1
1 {} {0.602188131133 0.434921534867 0.653764999171} H39 69 1
1 {} {0.623648295512 0.357422287741 0.652262116962} H40 70 1
1 {} {0.625096115768 0.270206359761 0.274017045803} H41 71 1
1 {} {0.609931420579 0.220889295947 0.358443984512} 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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@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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