iterations/neb0_image09_iter19.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_image09
@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 {} {0.224124045186 0.525231061224 0.340635833275} C1 1 1
14 {} {0.278110816063 0.48833316457 0.29898804742} Si1 2 1
14 {} {0.177480769023 0.533666354168 0.259689546074} Si2 3 1
8 {} {0.290604722527 0.52117301885 0.200963834259} O1 4 1
8 {} {0.317783117968 0.508749666472 0.369908218157} O2 5 1
6 {} {0.276122774972 0.395069819775 0.291883132492} C2 6 1
6 {} {0.145898070992 0.453975222119 0.24192388092} C3 7 1
8 {} {0.201952596168 0.559780373256 0.165485340685} O3 8 1
8 {} {0.142065074868 0.594719605147 0.286702534484} O4 9 1
14 {} {0.369302900739 0.537924418696 0.374416269682} Si3 10 1
7 {} {0.402330329648 0.473419872411 0.417523296781} N1 11 1
14 {} {0.455408070747 0.471432607524 0.369703293797} Si4 12 1
14 {} {0.38338871453 0.419566482163 0.500457614467} Si5 13 1
7 {} {0.354677874616 0.45830242032 0.585042152399} N2 14 1
7 {} {0.466600585017 0.555835130949 0.360353924097} N3 15 1
1 {} {0.212539694811 0.496603147804 0.399119157397} H1 16 1
1 {} {0.232010246505 0.576065503491 0.364821122708} H2 17 1
1 {} {0.26514528909 0.541430743265 0.170275885337} H3 18 1
1 {} {0.270957655468 0.37202540246 0.357680718072} H4 19 1
1 {} {0.307829167469 0.375965417681 0.265146102915} H5 20 1
1 {} {0.24934350336 0.377964503654 0.247200717689} H6 21 1
1 {} {0.119377042099 0.460204594496 0.191870670557} H7 22 1
1 {} {0.130369642245 0.436274962959 0.304140299728} H8 23 1
1 {} {0.168300068697 0.414161638457 0.218344141626} H9 24 1
1 {} {0.183413641422 0.582676675827 0.12221053493} H10 25 1
1 {} {0.113703271283 0.582374443841 0.312793831912} H11 26 1
1 {} {0.385555872 0.557223542196 0.284899173317} H12 27 1
1 {} {0.368497772946 0.596106740275 0.435984381074} H13 28 1
1 {} {0.482361530389 0.423053374902 0.426149452358} H14 29 1
1 {} {0.460501055891 0.451578986028 0.273761493885} H15 30 1
1 {} {0.352337512852 0.370868750949 0.459415982121} H16 31 1
1 {} {0.423409615241 0.386031636443 0.538500326877} H17 32 1
1 {} {0.323132700113 0.474515082467 0.573850261104} H18 33 1
1 {} {0.370719241965 0.488490796463 0.628848834038} H19 34 1
1 {} {0.498257875495 0.565503203904 0.333768426299} H20 35 1
1 {} {0.46863049112 0.57681411745 0.421850365081} H21 36 1
6 {} {0.63875728223 0.642180937035 0.471948994714} C4 37 1
14 {} {0.601511979609 0.578756365794 0.42619914971} Si6 38 1
14 {} {0.633928956982 0.727671633543 0.426770939859} Si7 39 1
8 {} {0.593235841623 0.585675969473 0.317368836054} O5 40 1
8 {} {0.616809885811 0.501332803703 0.447908231193} O6 41 1
6 {} {0.547538467556 0.587034239777 0.488110684745} C5 42 1
6 {} {0.586164155835 0.777573502577 0.471807438357} C6 43 1
8 {} {0.629504645501 0.716313081524 0.316542459151} O7 44 1
8 {} {0.681341015617 0.768942780915 0.442667880325} O8 45 1
14 {} {0.626984805515 0.423706727961 0.420443320806} Si8 46 1
7 {} {0.581554565164 0.371940520475 0.43857601668} N4 47 1
14 {} {0.562086611864 0.322677858998 0.350121650213} Si9 48 1
14 {} {0.557108762989 0.368402473107 0.545566277278} Si10 49 1
7 {} {0.592498011848 0.387322542548 0.63180945319} N5 50 1
7 {} {0.597003701802 0.259945457227 0.312613097073} N6 51 1
1 {} {0.631964520985 0.641860012578 0.544166523667} H22 52 1
1 {} {0.672066116078 0.622760969135 0.45969242076} H23 53 1
1 {} {0.60596049184 0.62668126051 0.29315403024} H24 54 1
1 {} {0.543599042081 0.575728507386 0.559192849974} H25 55 1
1 {} {0.536538739923 0.540911122936 0.457396704586} H26 56 1
1 {} {0.528298531222 0.63038801922 0.465895782543} H27 57 1
1 {} {0.585388468069 0.828071219059 0.442398711657} H28 58 1
1 {} {0.588161824282 0.783234875667 0.544764537107} H29 59 1
1 {} {0.554033331196 0.753626780015 0.456691990423} H30 60 1
1 {} {0.637380436819 0.753793285467 0.278682492791} H31 61 1
1 {} {0.681649919653 0.803805446561 0.487429091809} H32 62 1
1 {} {0.638393224467 0.419122777714 0.323674032318} H33 63 1
1 {} {0.666110865092 0.403857012896 0.47533106217} H34 64 1
1 {} {0.520285852077 0.290712079696 0.382933921333} H35 65 1
1 {} {0.553826643437 0.365577657316 0.270804040926} H36 66 1
1 {} {0.520105622119 0.418054832146 0.553153524402} H37 67 1
1 {} {0.539636372678 0.299112288604 0.556874772675} H38 68 1
1 {} {0.598621557185 0.435804431398 0.647083424026} H39 69 1
1 {} {0.619230281796 0.358344761526 0.645458826711} H40 70 1
1 {} {0.62163661125 0.27113126597 0.268374732395} H41 71 1
1 {} {0.606517353938 0.222135002613 0.353891412251} 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}}}
@end
@data
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@end
@Columns AsymmetricBond
Atom1 reference AsymmetricAtom
Atom2 reference AsymmetricAtom
Key int 0
Order 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
@end
@data
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@Columns Subset
Color string {{#65d9f0}}
Criteria string {{}}
DisplayLine int 0
IeqJ int 1
IgtJ int 0
IltJ int 0
Length int 1
Name string {{}}
Table string {{}}
Type string atom
UseColor int 0
@end
@data
@end