iterations/neb0_image05_iter38.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 {} {0.213532127382 0.5272797259 0.323037368897} C1 1 1
14 {} {0.267308830245 0.490003998345 0.281574567391} Si1 2 1
14 {} {0.166872942149 0.535453183869 0.242183753308} Si2 3 1
8 {} {0.279833179783 0.52199573082 0.183071311283} O1 4 1
8 {} {0.30710547783 0.510918428427 0.35260671355} O2 5 1
6 {} {0.265377995015 0.396840331092 0.274800019949} C2 6 1
6 {} {0.135287508806 0.455791721723 0.224617478379} C3 7 1
8 {} {0.191111016032 0.561861186875 0.148035364339} O3 8 1
8 {} {0.131465466626 0.596071507424 0.270149189629} O4 9 1
14 {} {0.358590721061 0.539573143307 0.357799532266} Si3 10 1
7 {} {0.392619038906 0.475825890834 0.398984903275} N1 11 1
14 {} {0.445567037888 0.473450729656 0.352800941112} Si4 12 1
14 {} {0.372956966533 0.421978053149 0.482666887182} Si5 13 1
7 {} {0.343839751805 0.459880888697 0.567987255227} N2 14 1
7 {} {0.4617026045 0.557128747367 0.350267482026} N3 15 1
1 {} {0.201928462829 0.498660094502 0.381494424175} H1 16 1
1 {} {0.221542121795 0.578102882762 0.347007403764} H2 17 1
1 {} {0.254704907057 0.543327419225 0.152587653515} H3 18 1
1 {} {0.260154566881 0.373544530121 0.340358402158} H4 19 1
1 {} {0.297048470162 0.377593099352 0.248121604167} H5 20 1
1 {} {0.238585173063 0.380007503426 0.229983410879} H6 21 1
1 {} {0.108778831955 0.462353790178 0.174589405149} H7 22 1
1 {} {0.119660162034 0.438350444276 0.286915552656} H8 23 1
1 {} {0.15752671003 0.415759883075 0.201049079329} H9 24 1
1 {} {0.172410683052 0.584837164664 0.104949065239} H10 25 1
1 {} {0.103026687329 0.583676287123 0.295968942878} H11 26 1
1 {} {0.374977062555 0.559402890911 0.268211687264} H12 27 1
1 {} {0.357740634819 0.5982034329 0.418997930015} H13 28 1
1 {} {0.472063537263 0.425154404996 0.408834107561} H14 29 1
1 {} {0.449219619588 0.453179496272 0.257916678454} H15 30 1
1 {} {0.341635850194 0.372721673661 0.442004771238} H16 31 1
1 {} {0.412773403777 0.387954149849 0.521019022938} H17 32 1
1 {} {0.312364894643 0.476580226167 0.556452048909} H18 33 1
1 {} {0.359823520137 0.490755154263 0.611450128654} H19 34 1
1 {} {0.491115923677 0.566989506032 0.315786131338} H20 35 1
1 {} {0.465110939494 0.578420153591 0.411651609903} H21 36 1
6 {} {0.648855636779 0.639691354126 0.489077957708} C4 37 1
14 {} {0.609699276148 0.576054422177 0.444637681819} Si6 38 1
14 {} {0.644759666413 0.725909297492 0.443997296724} Si7 39 1
8 {} {0.603027083187 0.584060912405 0.335107263395} O5 40 1
8 {} {0.627986553594 0.500243438858 0.465726566102} O6 41 1
6 {} {0.555181840207 0.582545578121 0.500976892327} C5 42 1
6 {} {0.596908588826 0.775924564152 0.489140570541} C6 43 1
8 {} {0.640119668824 0.71458754945 0.333664060552} O7 44 1
8 {} {0.692243565516 0.767517359402 0.459447391442} O8 45 1
14 {} {0.637743841327 0.422193113494 0.438194017856} Si8 46 1
7 {} {0.592312321633 0.370001838216 0.455830735529} N4 47 1
14 {} {0.572865170166 0.320680844394 0.367731866842} Si9 48 1
14 {} {0.567244921987 0.366659404456 0.561837443905} Si10 49 1
7 {} {0.603002968021 0.385462228602 0.648255540262} N5 50 1
7 {} {0.607266599912 0.257735751349 0.329112166168} N6 51 1
1 {} {0.643322694432 0.640335320157 0.561763690729} H22 52 1
1 {} {0.682961449115 0.621578822721 0.476965323856} H23 53 1
1 {} {0.616598848709 0.624797224131 0.310430939758} H24 54 1
1 {} {0.554178199542 0.574492005737 0.573415609953} H25 55 1
1 {} {0.537987189732 0.539901504269 0.469694588009} H26 56 1
1 {} {0.537781259562 0.629247868082 0.483636489313} H27 57 1
1 {} {0.596059145707 0.826318510683 0.45957371391} H28 58 1
1 {} {0.598911630841 0.781529640042 0.562104270907} H29 59 1
1 {} {0.564786174426 0.751887099676 0.474023802395} H30 60 1
1 {} {0.648151302918 0.751794084113 0.295419737753} H31 61 1
1 {} {0.692486254285 0.802055391344 0.504542984871} H32 62 1
1 {} {0.649093618311 0.417369801944 0.340965214598} H33 63 1
1 {} {0.676983340225 0.402100011827 0.492888181509} H34 64 1
1 {} {0.530951235165 0.28910837791 0.400543468231} H35 65 1
1 {} {0.564516920726 0.363816310081 0.288096384846} H36 66 1
1 {} {0.530155112036 0.415806818608 0.570015996475} H37 67 1
1 {} {0.55048344694 0.296833748782 0.574233993015} H38 68 1
1 {} {0.609074696667 0.434137053486 0.664385167926} H39 69 1
1 {} {0.629860445939 0.356292071355 0.662756950057} H40 70 1
1 {} {0.631959910217 0.269127097698 0.285400078449} H41 71 1
1 {} {0.616794427328 0.219879069994 0.370282334448} 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
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
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@data
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Color string {{#65d9f0}}
Criteria string {{}}
DisplayLine int 0
IeqJ int 1
IgtJ int 0
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Name string {{}}
Table string {{}}
Type string atom
UseColor int 0
@end
@data
@end