./iterations/neb0_image01_iter27.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 {} {0.20253935096 0.529206170381 0.305628325257} C1 1 1
14 {} {0.256433792032 0.492143078015 0.263778935678} Si1 2 1
14 {} {0.155828263358 0.537653271951 0.224660303344} Si2 3 1
8 {} {0.269007937184 0.52522469148 0.165949624515} O1 4 1
8 {} {0.296464040003 0.512339487212 0.334665707394} O2 5 1
6 {} {0.254460925459 0.398971014553 0.256856342741} C2 6 1
6 {} {0.124257839704 0.457976589984 0.206919749922} C3 7 1
8 {} {0.180300103159 0.563395991488 0.130309119381} O3 8 1
8 {} {0.120512207306 0.598788600906 0.251748779998} O4 9 1
14 {} {0.347918325623 0.541357899861 0.339877119724} Si3 10 1
7 {} {0.382685400644 0.478524823215 0.381616018548} N1 11 1
14 {} {0.437109677942 0.476928456512 0.340732547904} Si4 12 1
14 {} {0.362288906509 0.424285902322 0.464321476472} Si5 13 1
7 {} {0.333108902352 0.462042682054 0.549705416849} N2 14 1
7 {} {0.45912479704 0.55664194001 0.346971742271} N3 15 1
1 {} {0.190883944377 0.500602518521 0.364070531251} H1 16 1
1 {} {0.210372387401 0.580059797834 0.329735510117} H2 17 1
1 {} {0.243509299663 0.545445358438 0.135205113114} H3 18 1
1 {} {0.249303880737 0.375956042094 0.322686057144} H4 19 1
1 {} {0.286185469438 0.379936571713 0.230096445741} H5 20 1
1 {} {0.227679422172 0.381924721141 0.212145715505} H6 21 1
1 {} {0.0977436745446 0.464205153036 0.156862544594} H7 22 1
1 {} {0.108713164671 0.440274186487 0.269116669162} H8 23 1
1 {} {0.146645368826 0.418136312915 0.183312661181} H9 24 1
1 {} {0.161807727014 0.586623940666 0.0872027072975} H10 25 1
1 {} {0.0920962831905 0.586386372123 0.277711631726} H11 26 1
1 {} {0.364326472982 0.561435013482 0.250006181902} H12 27 1
1 {} {0.346757259974 0.600244975564 0.400955701078} H13 28 1
1 {} {0.461082011763 0.424408294475 0.393242643859} H14 29 1
1 {} {0.4391858751 0.459587753555 0.243922723091} H15 30 1
1 {} {0.330819689596 0.375147286646 0.424001024911} H16 31 1
1 {} {0.401754726544 0.390018219557 0.503565826772} H17 32 1
1 {} {0.301496430459 0.478510782069 0.538723367269} H18 33 1
1 {} {0.349091233927 0.492502876601 0.593683943513} H19 34 1
1 {} {0.481960180267 0.571576904139 0.300857411016} H20 35 1
1 {} {0.464969878463 0.578831852368 0.406851875468} H21 36 1
6 {} {0.657681259209 0.636705814201 0.507012388138} C4 37 1
14 {} {0.618207102601 0.572820108355 0.459178766984} Si6 38 1
14 {} {0.655320258581 0.723343071338 0.462100222639} Si7 39 1
8 {} {0.615971789693 0.581058018106 0.349510442436} O5 40 1
8 {} {0.637997908237 0.498096262057 0.483514773641} O6 41 1
6 {} {0.56106632634 0.57891297785 0.50825668677} C5 42 1
6 {} {0.607727397706 0.773790513883 0.506863505413} C6 43 1
8 {} {0.651247048776 0.7124626758 0.351608839223} O7 44 1
8 {} {0.702888305077 0.764824694036 0.477755588999} O8 45 1
14 {} {0.648549400283 0.420228292515 0.45558356618} Si8 46 1
7 {} {0.6031743671 0.368052932426 0.473634736451} N4 47 1
14 {} {0.583597287558 0.318851093079 0.385117039892} Si9 48 1
14 {} {0.578501750916 0.364622175281 0.580122320872} Si10 49 1
7 {} {0.613667114126 0.383413300261 0.66709543932} N5 50 1
7 {} {0.618611679377 0.256133832088 0.34778108476} N6 51 1
1 {} {0.653588111987 0.638223679971 0.580108375359} H22 52 1
1 {} {0.69175800642 0.617989989383 0.494513932139} H23 53 1
1 {} {0.628221245188 0.623424160339 0.327609353751} H24 54 1
1 {} {0.561156919216 0.569023294314 0.580418549457} H25 55 1
1 {} {0.538983810583 0.541960157699 0.476485603736} H26 56 1
1 {} {0.546603189194 0.628855028572 0.497349714578} H27 57 1
1 {} {0.606976935896 0.824208792379 0.47749017825} H28 58 1
1 {} {0.609809183874 0.779296694722 0.579806299704} H29 59 1
1 {} {0.575653189228 0.749632049978 0.491738523212} H30 60 1
1 {} {0.659116485793 0.749948365025 0.313681825672} H31 61 1
1 {} {0.703268333108 0.799754357474 0.522506373163} H32 62 1
1 {} {0.660048708208 0.41513791692 0.358830991378} H33 63 1
1 {} {0.687713653624 0.399773899822 0.51038146006} H34 64 1
1 {} {0.541813903192 0.28685870237 0.41796183693} H35 65 1
1 {} {0.575440673047 0.3616585553 0.305505636746} H36 66 1
1 {} {0.541253304229 0.413938163699 0.586336002182} H37 67 1
1 {} {0.561350351836 0.295164644978 0.591759647158} H38 68 1
1 {} {0.62025401015 0.43203665966 0.681905566913} H39 69 1
1 {} {0.640713154573 0.354383986219 0.680200817464} H40 70 1
1 {} {0.643191712217 0.267161677255 0.30345613578} H41 71 1
1 {} {0.628129131712 0.218260905523 0.38892841065} 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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@end
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Atom1 reference AsymmetricAtom
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
@end
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Color string {{#65d9f0}}
Criteria string {{}}
DisplayLine int 0
IeqJ int 1
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Length int 1
Name string {{}}
Table string {{}}
Type string atom
UseColor int 0
@end
@data
@end