iterations/neb0_image06_iter41.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_image06
@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 {} {0.25333872988 0.521904242303 0.374778498913} C1 1 1
14 {} {0.302339984489 0.47870769106 0.343107177415} Si1 2 1
14 {} {0.208457213315 0.522155501781 0.29934335121} Si2 3 1
8 {} {0.310152132612 0.459540753173 0.213396111714} O1 4 1
8 {} {0.331200597064 0.542176538121 0.411121878437} O2 5 1
6 {} {0.31002644825 0.384558052994 0.357277718974} C2 6 1
6 {} {0.175571111639 0.445352590653 0.283158615198} C3 7 1
8 {} {0.235170942687 0.581785682954 0.229511236577} O3 8 1
8 {} {0.171544629674 0.559146607444 0.366116387955} O4 9 1
14 {} {0.385978181976 0.548847203324 0.412897862319} Si3 10 1
7 {} {0.369528636439 0.425929303383 0.44075752619} N1 11 1
14 {} {0.337582498358 0.373062372722 0.0859951868261} Si4 12 1
14 {} {0.400113762111 0.39879792942 0.581718435335} Si5 13 1
7 {} {0.37106317616 0.443756068857 0.666545351804} N2 14 1
7 {} {0.0132082447467 0.695270848259 -0.433599047149} N3 15 1
1 {} {0.245567038998 0.494088555001 0.435432605553} H1 16 1
1 {} {0.270750996166 0.571928924526 0.390345061889} H2 17 1
1 {} {0.298861003415 0.536614261689 0.199982184261} H3 18 1
1 {} {0.301278202917 0.351048922901 0.412441586548} H4 19 1
1 {} {0.339130360561 0.355849120974 0.332944485975} H5 20 1
1 {} {0.281923920664 0.377077027499 0.311148005476} H6 21 1
1 {} {0.148382772984 0.46279276834 0.237004502247} H7 22 1
1 {} {0.158339858764 0.440702251693 0.351496849256} H8 23 1
1 {} {0.191802094748 0.396640011633 0.266185597804} H9 24 1
1 {} {0.206549866197 0.584407456641 0.177477996155} H10 25 1
1 {} {0.138243973347 0.545079674884 0.387358513032} H11 26 1
1 {} {0.399922501007 0.554393513048 0.341109634023} H12 27 1
1 {} {0.405829967468 0.589381737399 0.496639314205} H13 28 1
1 {} {0.511088010142 0.591441944719 0.337021825791} H14 29 1
1 {} {0.432237275765 0.187276865343 0.110748753645} H15 30 1
1 {} {0.373115442976 0.338918150107 0.536094846419} H16 31 1
1 {} {0.456133811215 0.381735137169 0.57988707608} H17 32 1
1 {} {0.348366150078 0.47222950589 0.626830203233} H18 33 1
1 {} {0.386577097344 0.495011115945 0.683662261783} H19 34 1
1 {} {0.380859386919 0.436849676959 0.231464039496} H20 35 1
1 {} {-0.16621579364 0.68813994029 -0.291261955612} H21 36 1
6 {} {0.733649873181 0.693101123145 0.419985805469} C4 37 1
14 {} {0.719305770796 0.638910713781 0.536033192279} Si6 38 1
14 {} {0.624662492446 0.751724517622 0.355176662773} Si7 39 1
8 {} {0.481300047846 0.634783335812 0.451652087145} O5 40 1
8 {} {0.659652663779 0.50748964949 0.391239874419} O6 41 1
6 {} {0.813568015072 0.673117840251 1.00893996732} C5 42 1
6 {} {0.557226889994 0.780579624216 0.409749354226} C6 43 1
8 {} {0.63421819744 0.709130267253 0.24701561927} O7 44 1
8 {} {0.65338461697 0.83244906384 0.377581937071} O8 45 1
14 {} {0.611666806396 0.416386328384 0.394461137075} Si8 46 1
7 {} {0.549332885813 0.369674014875 0.364203398432} N4 47 1
14 {} {0.536414603394 0.333292786279 0.319959816395} Si9 48 1
14 {} {0.5295851469 0.375527763767 0.54170530935} Si10 49 1
7 {} {0.568986024655 0.390941027744 0.542431883339} N5 50 1
7 {} {0.556822794479 0.25199397991 0.232362897358} N6 51 1
1 {} {0.640439274932 0.654507543258 0.469531639502} H22 52 1
1 {} {0.77481474477 0.726115994901 0.444138663484} H23 53 1
1 {} {0.539434219582 0.597006458626 0.272533052403} H24 54 1
1 {} {0.760341457318 0.78398986499 1.10513549782} H25 55 1
1 {} {1.06839622194 0.30734693441 1.06685545714} H26 56 1
1 {} {0.619817173495 0.51392288412 0.639673739811} H27 57 1
1 {} {0.553200249964 0.8346352256 0.380604262531} H28 58 1
1 {} {0.559923240399 0.79252773089 0.485569076417} H29 59 1
1 {} {0.518090176401 0.770293646286 0.408278971752} H30 60 1
1 {} {0.608821927933 0.756311882272 0.203141220832} H31 61 1
1 {} {0.649755582921 0.836771950278 0.447765307172} H32 62 1
1 {} {0.605080463337 0.424384337632 0.265034775718} H33 63 1
1 {} {0.648247032884 0.406485883664 0.435035621734} H34 64 1
1 {} {0.493480885229 0.302745595702 0.3420606022} H35 65 1
1 {} {0.524761685329 0.375670116052 0.236822148864} H36 66 1
1 {} {0.484534041794 0.421134434029 0.583036200509} H37 67 1
1 {} {0.508654743258 0.288192520325 0.518861956493} H38 68 1
1 {} {0.557713299026 0.431671677204 0.60935668617} H39 69 1
1 {} {0.592835009405 0.36663314595 0.613606310123} H40 70 1
1 {} {0.581857656328 0.275575122347 0.197634511809} H41 71 1
1 {} {0.563683167011 0.209681709745 0.266488213564} 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
@end
@data
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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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