iterations/neb0_image01_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_image01
@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 {} {0.202479744062 0.529216909554 0.305664216667} C1 1 1
14 {} {0.256398521729 0.492200047938 0.263857011645} Si1 2 1
14 {} {0.155810716514 0.537663925149 0.224613302214} Si2 3 1
8 {} {0.269032052144 0.525333678752 0.16605768259} O1 4 1
8 {} {0.296459525746 0.512399346923 0.33475399354} O2 5 1
6 {} {0.254478977186 0.399047881382 0.256816825951} C2 6 1
6 {} {0.124269228124 0.457980050126 0.206923806286} C3 7 1
8 {} {0.180324994115 0.563443387796 0.130358747876} O3 8 1
8 {} {0.120489743264 0.598801165679 0.251638714978} O4 9 1
14 {} {0.34791498944 0.5414575363 0.339846176743} Si3 10 1
7 {} {0.38268106907 0.478525756001 0.381522749584} N1 11 1
14 {} {0.437106608848 0.476905676056 0.340707499191} Si4 12 1
14 {} {0.36229163437 0.424271472035 0.46429070676} Si5 13 1
7 {} {0.333133574491 0.462072506402 0.549708872166} N2 14 1
7 {} {0.459068171898 0.556614775014 0.346906526377} N3 15 1
1 {} {0.190900975051 0.500570543753 0.364099860754} H1 16 1
1 {} {0.210362259407 0.580024536637 0.329808194603} H2 17 1
1 {} {0.243510181255 0.545430363864 0.135272131515} H3 18 1
1 {} {0.249326097735 0.376024329203 0.322624000404} H4 19 1
1 {} {0.286194016888 0.379966129512 0.230073547298} H5 20 1
1 {} {0.227709172696 0.381922824763 0.212162043236} H6 21 1
1 {} {0.0977522863066 0.464169092381 0.15686322677} H7 22 1
1 {} {0.108734801689 0.440224538018 0.269119570256} H8 23 1
1 {} {0.14668083989 0.418161737571 0.183307886614} H9 24 1
1 {} {0.161826697839 0.586596061783 0.0872106560362} H10 25 1
1 {} {0.0920892102663 0.586455072038 0.277673053409} H11 26 1
1 {} {0.364282771186 0.5613656672 0.250091103825} H12 27 1
1 {} {0.346771481071 0.600195915492 0.400903432878} H13 28 1
1 {} {0.461074147755 0.424527148463 0.393231288861} H14 29 1
1 {} {0.439189017568 0.459617698805 0.243952527845} H15 30 1
1 {} {0.33079263282 0.375141904943 0.424063586649} H16 31 1
1 {} {0.401735977371 0.390033396451 0.503612782534} H17 32 1
1 {} {0.301519111187 0.478580747698 0.538809084792} H18 33 1
1 {} {0.349116824981 0.492491780899 0.593713896955} H19 34 1
1 {} {0.481918824036 0.571600648052 0.300932311175} H20 35 1
1 {} {0.464935364888 0.578832921595 0.406764937987} H21 36 1
6 {} {0.657676565747 0.636634377008 0.506998765184} C4 37 1
14 {} {0.618179863771 0.572839021151 0.459121937068} Si6 38 1
14 {} {0.655343856863 0.723288733798 0.462137426119} Si7 39 1
8 {} {0.615956562775 0.581059501317 0.34944895403} O5 40 1
8 {} {0.63793918092 0.498061834419 0.483447281364} O6 41 1
6 {} {0.561071021516 0.57892493186 0.508215735688} C5 42 1
6 {} {0.607749321449 0.773766768448 0.506897682337} C6 43 1
8 {} {0.651116013016 0.712502676831 0.351655791584} O7 44 1
8 {} {0.702869555557 0.76469311948 0.477818131749} O8 45 1
14 {} {0.648521721306 0.420204628288 0.455524102517} Si8 46 1
7 {} {0.603157230066 0.368000235712 0.473648966388} N4 47 1
14 {} {0.583585448083 0.318778865587 0.385135941444} Si9 48 1
14 {} {0.578510773443 0.36467118887 0.580010611745} Si10 49 1
7 {} {0.613689883291 0.383425856378 0.667090533332} N5 50 1
7 {} {0.618644582511 0.256102584178 0.34781131084} N6 51 1
1 {} {0.653568127198 0.638182742808 0.580102201919} H22 52 1
1 {} {0.691746008594 0.617899198952 0.494574302775} H23 53 1
1 {} {0.628221606971 0.623448512537 0.327610253794} H24 54 1
1 {} {0.561215569522 0.568993831042 0.580328778079} H25 55 1
1 {} {0.53900136861 0.542000405878 0.476403681749} H26 56 1
1 {} {0.546642750149 0.628870393268 0.497330087411} H27 57 1
1 {} {0.606984296985 0.824177158649 0.477485608126} H28 58 1
1 {} {0.609797178033 0.779264923028 0.579857357919} H29 59 1
1 {} {0.575675889177 0.749585871106 0.491700806569} H30 60 1
1 {} {0.659072351931 0.749937829078 0.313713127339} H31 61 1
1 {} {0.703290073237 0.799690761984 0.522443520133} H32 62 1
1 {} {0.660047624372 0.415114488917 0.358745102584} H33 63 1
1 {} {0.687709567979 0.399776654187 0.510332779693} H34 64 1
1 {} {0.541845983935 0.286802758531 0.417946161587} H35 65 1
1 {} {0.575448617986 0.361636921197 0.305503211163} H36 66 1
1 {} {0.541282759833 0.414052451007 0.58630802313} H37 67 1
1 {} {0.561305155588 0.295205594571 0.591800243415} H38 68 1
1 {} {0.620284686104 0.432044870469 0.681977136748} H39 69 1
1 {} {0.640735197451 0.354345190094 0.680179830437} H40 70 1
1 {} {0.643250324968 0.267154823751 0.303520043897} H41 71 1
1 {} {0.628178895283 0.21829608155 0.389026734877} 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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Atom2 reference AsymmetricAtom
Key int 0
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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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Color string {{#65d9f0}}
Criteria string {{}}
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Type string atom
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@data
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