iterations/neb0_image03_iter47.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_image03
@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 {} {0.208068837871 0.528197479882 0.313994289891} C1 1 1
14 {} {0.261865011365 0.490708863609 0.272431191263} Si1 2 1
14 {} {0.161454996023 0.536555479174 0.233154394684} Si2 3 1
8 {} {0.273885832235 0.522004742334 0.17300474518} O1 4 1
8 {} {0.301794584839 0.511456555322 0.342357839546} O2 5 1
6 {} {0.259562975907 0.397555214731 0.26614210142} C2 6 1
6 {} {0.12955556614 0.457130913529 0.215345860644} C3 7 1
8 {} {0.185743614309 0.562663115683 0.138888250098} O3 8 1
8 {} {0.126269657202 0.597516849789 0.261494535145} O4 9 1
14 {} {0.353472136981 0.540854230397 0.349182631784} Si3 10 1
7 {} {0.387944683307 0.477603782253 0.390505344138} N1 11 1
14 {} {0.441694543337 0.475328532842 0.347013764957} Si4 12 1
14 {} {0.367608688325 0.423237404668 0.473190249253} Si5 13 1
7 {} {0.338118414492 0.460491689369 0.558478480264} N2 14 1
7 {} {0.462194720847 0.555989228355 0.350897473215} N3 15 1
1 {} {0.196355777989 0.499817019103 0.372487122212} H1 16 1
1 {} {0.216020940666 0.579140411789 0.337618253436} H2 17 1
1 {} {0.248953786366 0.544330710876 0.14332617351} H3 18 1
1 {} {0.254301182119 0.37421829018 0.331661529707} H4 19 1
1 {} {0.291258835874 0.378447456699 0.239330305742} H5 20 1
1 {} {0.232822195682 0.381091387444 0.22109087465} H6 21 1
1 {} {0.103113517357 0.463725717184 0.165239454563} H7 22 1
1 {} {0.11383467364 0.439762910809 0.277570707598} H8 23 1
1 {} {0.151704453778 0.416901954526 0.191922524887} H9 24 1
1 {} {0.167023209225 0.585818531365 0.096204654583} H10 25 1
1 {} {0.0977016680269 0.584870973894 0.286561649869} H11 26 1
1 {} {0.369902255924 0.561044292029 0.259759970618} H12 27 1
1 {} {0.352039250449 0.599279714209 0.410316143504} H13 28 1
1 {} {0.466366802082 0.423782303622 0.400444652115} H14 29 1
1 {} {0.443924673894 0.456653221285 0.250976382538} H15 30 1
1 {} {0.336266483902 0.374037754556 0.432432833554} H16 31 1
1 {} {0.407198326805 0.388779485757 0.511871757287} H17 32 1
1 {} {0.306690449279 0.477239109923 0.546909402629} H18 33 1
1 {} {0.354099598448 0.491905413416 0.602184460711} H19 34 1
1 {} {0.487180177115 0.569278843564 0.308381654278} H20 35 1
1 {} {0.466839908392 0.578188336283 0.411030789322} H21 36 1
6 {} {0.653152161587 0.638252562134 0.498218739478} C4 37 1
14 {} {0.613625425923 0.574614082909 0.451626992242} Si6 38 1
14 {} {0.650379425996 0.724788790278 0.453182457488} Si7 39 1
8 {} {0.609133939814 0.582803816771 0.342254095253} O5 40 1
8 {} {0.633786315397 0.499601704735 0.475081143689} O6 41 1
6 {} {0.557370696441 0.579984135343 0.503598364801} C5 42 1
6 {} {0.60251184371 0.774979673367 0.497953873986} C6 43 1
8 {} {0.647125806811 0.713084549508 0.342765485502} O7 44 1
8 {} {0.697737895373 0.766644552694 0.469421560138} O8 45 1
14 {} {0.643157864584 0.42136236705 0.447193288846} Si8 46 1
7 {} {0.598007213245 0.36960900478 0.466622101103} N4 47 1
14 {} {0.578483379637 0.319200774772 0.37628074787} Si9 48 1
14 {} {0.571916185251 0.364860109462 0.568344696144} Si10 49 1
7 {} {0.610230671071 0.385160170843 0.65986140353} N5 50 1
7 {} {0.612120179318 0.257789393909 0.337946434334} N6 51 1
1 {} {0.648608962458 0.639371504517 0.571186357857} H22 52 1
1 {} {0.687280867427 0.62016080582 0.485719728362} H23 53 1
1 {} {0.622540976085 0.624068541129 0.318844005328} H24 54 1
1 {} {0.556985337838 0.571513223338 0.575942907843} H25 55 1
1 {} {0.536837525132 0.541148447884 0.471902528527} H26 56 1
1 {} {0.541896747712 0.62901013483 0.490163504639} H27 57 1
1 {} {0.601593355385 0.825461680117 0.468576079521} H28 58 1
1 {} {0.604550335395 0.780642549254 0.570963342888} H29 59 1
1 {} {0.570315986031 0.750903788114 0.48321596031} H30 60 1
1 {} {0.653937090968 0.751071927178 0.304374684976} H31 61 1
1 {} {0.697887800039 0.801255280295 0.513894593708} H32 62 1
1 {} {0.654585228031 0.416380721183 0.350642672644} H33 63 1
1 {} {0.682613752241 0.401087541953 0.502475369477} H34 64 1
1 {} {0.536327558325 0.288619031068 0.409816842367} H35 65 1
1 {} {0.569926790967 0.363118134082 0.297313101553} H36 66 1
1 {} {0.535508091003 0.414232516018 0.579288501039} H37 67 1
1 {} {0.556328390503 0.295510387814 0.583862150582} H38 68 1
1 {} {0.61429258982 0.432440036027 0.6729927017} H39 69 1
1 {} {0.63463473735 0.356234962828 0.671717313406} H40 70 1
1 {} {0.637273447378 0.268289576032 0.293901464272} H41 71 1
1 {} {0.622180943087 0.218438317295 0.379260402869} 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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@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
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Name string {{}}
Table string {{}}
Type string atom
UseColor int 0
@end
@data
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