iterations/neb0_image05_iter32.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_image05
@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 {} {0.213107202126 0.527268217352 0.32263589781} C1 1 1
14 {} {0.266962610463 0.490171283336 0.280853679144} Si1 2 1
14 {} {0.166412709031 0.53567448807 0.241712051464} Si2 3 1
8 {} {0.279581048688 0.522942116093 0.182897095285} O1 4 1
8 {} {0.306876217015 0.51071793841 0.351986932324} O2 5 1
6 {} {0.265014758313 0.39699639423 0.274010826054} C2 6 1
6 {} {0.134860708292 0.455962471188 0.223999453087} C3 7 1
8 {} {0.190797121194 0.561709924108 0.14740665853} O3 8 1
8 {} {0.131019508831 0.596640271156 0.268973890521} O4 9 1
14 {} {0.358331247513 0.539512688717 0.357053008856} Si3 10 1
7 {} {0.392856148509 0.476273964406 0.398478244906} N1 11 1
14 {} {0.446748585211 0.474600955283 0.355600312064} Si4 12 1
14 {} {0.372692734691 0.422207866811 0.481696363387} Si5 13 1
7 {} {0.343619466907 0.460112416084 0.56708432857} N2 14 1
7 {} {0.466454823795 0.555761950559 0.358694298965} N3 15 1
1 {} {0.201477296744 0.498676215704 0.381125442116} H1 16 1
1 {} {0.220975587106 0.578110801737 0.346743910734} H2 17 1
1 {} {0.254132154205 0.543450842173 0.152239881987} H3 18 1
1 {} {0.259829374704 0.373933227097 0.339790436396} H4 19 1
1 {} {0.29672072689 0.377943210184 0.247238993223} H5 20 1
1 {} {0.238229034225 0.380019223997 0.229237896162} H6 21 1
1 {} {0.108337303007 0.462277955099 0.173958506494} H7 22 1
1 {} {0.119287340668 0.43832228612 0.286218956964} H8 23 1
1 {} {0.157200879075 0.416068835582 0.200393527269} H9 24 1
1 {} {0.172259227822 0.584737222717 0.104305749051} H10 25 1
1 {} {0.10264630073 0.584245929548 0.294949519862} H11 26 1
1 {} {0.374761893204 0.559450589609 0.267204468314} H12 27 1
1 {} {0.357327787106 0.598342150819 0.418215640597} H13 28 1
1 {} {0.471670612175 0.42351719906 0.409626293527} H14 29 1
1 {} {0.449387052801 0.455939675111 0.259453926696} H15 30 1
1 {} {0.341285207827 0.373014002249 0.441220324803} H16 31 1
1 {} {0.412326081943 0.388078535269 0.520605299068} H17 32 1
1 {} {0.312019028496 0.476650923779 0.555847964203} H18 33 1
1 {} {0.359605517078 0.490643175149 0.610827479533} H19 34 1
1 {} {0.491869511982 0.568606860746 0.31656570886} H20 35 1
1 {} {0.471329708024 0.577466722146 0.41926472101} H21 36 1
6 {} {0.647969852015 0.639015756705 0.489864305846} C4 37 1
14 {} {0.608586302753 0.575209688013 0.44336885226} Si6 38 1
14 {} {0.644921976474 0.725505522573 0.444911994913} Si7 39 1
8 {} {0.604631481152 0.583386215352 0.333607931974} O5 40 1
8 {} {0.627722012444 0.500059411075 0.466294672912} O6 41 1
6 {} {0.552379710204 0.581459986847 0.495033939536} C5 42 1
6 {} {0.597222070437 0.775736515436 0.489785452123} C6 43 1
8 {} {0.640463252637 0.714474654647 0.334501064695} O7 44 1
8 {} {0.69248275048 0.766839797986 0.460461954832} O8 45 1
14 {} {0.638016175761 0.422097205338 0.438525859475} Si8 46 1
7 {} {0.592642078595 0.369942603124 0.456598848727} N4 47 1
14 {} {0.573101829362 0.320671100806 0.368123910183} Si9 48 1
14 {} {0.567910199377 0.366669337958 0.562936942349} Si10 49 1
7 {} {0.602940315718 0.385305757797 0.649163512001} N5 50 1
7 {} {0.608020408958 0.257742239922 0.330407797517} N6 51 1
1 {} {0.643238000026 0.640155168543 0.562775703795} H22 52 1
1 {} {0.682048712164 0.620402770939 0.477505795979} H23 53 1
1 {} {0.617413630542 0.625128616443 0.310734194745} H24 54 1
1 {} {0.552212142182 0.572289678052 0.567339229534} H25 55 1
1 {} {0.532162115761 0.542305575062 0.463314026748} H26 56 1
1 {} {0.53690976954 0.630240324615 0.481787834283} H27 57 1
1 {} {0.596449733251 0.826151036183 0.460348510127} H28 58 1
1 {} {0.599273174916 0.781291224811 0.562719721373} H29 59 1
1 {} {0.565140732653 0.751613162834 0.474619341206} H30 60 1
1 {} {0.648514973689 0.75180974334 0.296434379783} H31 61 1
1 {} {0.692786951405 0.801775445719 0.505329252381} H32 62 1
1 {} {0.649492710611 0.417149890297 0.341636093891} H33 63 1
1 {} {0.677229445091 0.401850693542 0.493320493582} H34 64 1
1 {} {0.531311136685 0.288823735126 0.401014408194} H35 65 1
1 {} {0.564904074004 0.363659699743 0.288515382153} H36 66 1
1 {} {0.530693726823 0.41589959567 0.569753265358} H37 67 1
1 {} {0.550783429897 0.297044217502 0.574783796569} H38 68 1
1 {} {0.609672210954 0.434269358653 0.665059576331} H39 69 1
1 {} {0.630401363913 0.356032975401 0.663286766915} H40 70 1
1 {} {0.632559481877 0.269059305697 0.286364347361} H41 71 1
1 {} {0.617457400558 0.220186411445 0.37146130269} 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
Atom2 reference AsymmetricAtom
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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Color string {{#65d9f0}}
Criteria string {{}}
DisplayLine int 0
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Name string {{}}
Table string {{}}
Type string atom
UseColor int 0
@end
@data
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