iterations/neb0_image04_iter8.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 {} {0.210270455432 0.527773119208 0.318235645158} C1 1 1
14 {} {0.264179496364 0.490770824912 0.276455682146} Si1 2 1
14 {} {0.163592259809 0.536273623932 0.23721195459} Si2 3 1
8 {} {0.276770882264 0.523800270342 0.178609824032} O1 4 1
8 {} {0.304200391231 0.51106143434 0.347351962375} O2 5 1
6 {} {0.262241175318 0.397626220274 0.269393910525} C2 6 1
6 {} {0.13204384566 0.456553660445 0.219531637394} C3 7 1
8 {} {0.188092995653 0.562078779822 0.142954811565} O3 8 1
8 {} {0.128256382362 0.597319088845 0.264220077394} O4 9 1
14 {} {0.355664431531 0.540055140098 0.352526870037} Si3 10 1
7 {} {0.390410674479 0.477094177769 0.394135580756} N1 11 1
14 {} {0.444600007929 0.475376992162 0.35295834668} Si4 12 1
14 {} {0.370031154433 0.422860273379 0.476962053819} Si5 13 1
7 {} {0.340900021653 0.460662079999 0.562293163559} N2 14 1
7 {} {0.466322237173 0.555112135416 0.35870120119} N3 15 1
1 {} {0.198679570059 0.49914528393 0.376680922573} H1 16 1
1 {} {0.218134670155 0.57858844122 0.342394511463} H2 17 1
1 {} {0.251278424214 0.543992983823 0.147852669343} H3 18 1
1 {} {0.257092024939 0.374598159499 0.335200120774} H4 19 1
1 {} {0.293958358283 0.378538424443 0.242663396299} H5 20 1
1 {} {0.23548090318 0.380491386263 0.224733744607} H6 21 1
1 {} {0.105532203375 0.462740111965 0.169448529611} H7 22 1
1 {} {0.116504032267 0.438786824508 0.281713833361} H8 23 1
1 {} {0.154451502394 0.416733494365 0.195892315666} H9 24 1
1 {} {0.169588222399 0.585181444691 0.099771400494} H10 25 1
1 {} {0.0998596953529 0.585016524116 0.290260471802} H11 26 1
1 {} {0.372053395512 0.559941455098 0.262697386085} H12 27 1
1 {} {0.354544480154 0.598780758087 0.413502531464} H13 28 1
1 {} {0.468880345299 0.423207025628 0.405804365783} H14 29 1
1 {} {0.446965818754 0.458127810814 0.256503683078} H15 30 1
1 {} {0.338563750029 0.373717636657 0.43663203735} H16 31 1
1 {} {0.409512640414 0.388605750657 0.516173117763} H17 32 1
1 {} {0.309294835977 0.477152661106 0.551385338945} H18 33 1
1 {} {0.356888846881 0.491053575393 0.606291770691} H19 34 1
1 {} {0.489640855634 0.570127630553 0.313621273722} H20 35 1
1 {} {0.472256961319 0.577405011218 0.418492525578} H21 36 1
6 {} {0.649935458365 0.638046161413 0.494403781522} C4 37 1
14 {} {0.610542604249 0.574255873701 0.446691867086} Si6 38 1
14 {} {0.647596402844 0.724727575416 0.449610854785} Si7 39 1
8 {} {0.60801674883 0.582522364289 0.336841389296} O5 40 1
8 {} {0.630168931013 0.499536586803 0.470830677228} O6 41 1
6 {} {0.55363777237 0.580431284041 0.496251266122} C5 42 1
6 {} {0.59998077692 0.775205681408 0.494281212978} C6 43 1
8 {} {0.643306115602 0.713933694815 0.339086846706} O7 44 1
8 {} {0.695120295295 0.766096798856 0.465248940953} O8 45 1
14 {} {0.640731433434 0.42158541431 0.442981704944} Si8 46 1
7 {} {0.595397753455 0.369455060909 0.461049419412} N4 47 1
14 {} {0.575830522464 0.320181421964 0.372523945285} Si9 48 1
14 {} {0.570722816966 0.366134880796 0.567542677334} Si10 49 1
7 {} {0.605942013043 0.384860491696 0.65451238992} N5 50 1
7 {} {0.610879240122 0.257508976097 0.335191875991} N6 51 1
1 {} {0.645796154614 0.639598595989 0.567496610956} H22 52 1
1 {} {0.683986892597 0.619324533732 0.481983135546} H23 53 1
1 {} {0.620451394744 0.624872830275 0.315037348247} H24 54 1
1 {} {0.553572625041 0.570506522606 0.568128285413} H25 55 1
1 {} {0.531920322781 0.543308876542 0.464339462121} H26 56 1
1 {} {0.538997955759 0.630301434714 0.48485608101} H27 57 1
1 {} {0.599216750667 0.825612121568 0.46488345443} H28 58 1
1 {} {0.602027083134 0.780691651796 0.567249478471} H29 59 1
1 {} {0.567898562498 0.751024964451 0.479105847216} H30 60 1
1 {} {0.651287685106 0.751353916464 0.30112063528} H31 61 1
1 {} {0.695525759501 0.801104456969 0.509839937851} H32 62 1
1 {} {0.652282756818 0.416572564664 0.346161687931} H33 63 1
1 {} {0.679946992452 0.40123772796 0.497742753663} H34 64 1
1 {} {0.534088861243 0.288220114766 0.405335418041} H35 65 1
1 {} {0.567670293828 0.363066147078 0.292894066761} H36 66 1
1 {} {0.533527035634 0.415486296458 0.573762503889} H37 67 1
1 {} {0.553539947492 0.296637539392 0.579207544305} H38 68 1
1 {} {0.612523785647 0.433470307973 0.66938947645} H39 69 1
1 {} {0.632975171694 0.355775667264 0.667602183536} H40 70 1
1 {} {0.635489646179 0.268580051546 0.290926529729} H41 71 1
1 {} {0.620405336508 0.219724133822 0.376438166382} H42 72 1
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Constraints string {a b c A B G}
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RotationMatrix double {{{1.0 0.0 0.0} {0.0 1.0 0.0} {0.0 0.0 1.0}}}
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@Columns Bond
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Atom1 reference Atom
Atom2 reference Atom
CellOffset2 int {{0 0 0}}
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Type string atom
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