iterations/neb0_image06_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_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 {} {0.215709615038 0.52676140419 0.326929301471} C1 1 1
14 {} {0.269611109125 0.4897471837 0.285118395678} Si1 2 1
14 {} {0.169018852976 0.535215766975 0.246003322461} Si2 3 1
8 {} {0.28217522774 0.522613245227 0.187175333123} O1 4 1
8 {} {0.309462340453 0.510269121647 0.35604637123} O2 5 1
6 {} {0.267678448942 0.396565420104 0.278265019195} C2 6 1
6 {} {0.137441319159 0.455516431246 0.228199460854} C3 7 1
8 {} {0.193510924775 0.561268215275 0.15182332406} O3 8 1
8 {} {0.133623185696 0.596221824988 0.27308553746} O4 9 1
14 {} {0.360960014026 0.539130995972 0.36113554388} Si3 10 1
7 {} {0.395329204226 0.475714253378 0.402886251581} N1 11 1
14 {} {0.449237415103 0.474039821871 0.35983728496} Si4 12 1
14 {} {0.375277025074 0.421660180599 0.486007332146} Si5 13 1
7 {} {0.346201294513 0.459648764579 0.571396447115} N2 14 1
7 {} {0.468402278697 0.555604461069 0.361908094362} N3 15 1
1 {} {0.204081823062 0.49817641774 0.385410397321} H1 16 1
1 {} {0.223555201292 0.577608123028 0.351043964885} H2 17 1
1 {} {0.256699033717 0.542993281311 0.156553423102} H3 18 1
1 {} {0.262497855437 0.37353149998 0.344076807231} H4 19 1
1 {} {0.299389737991 0.377509560921 0.25147807653} H5 20 1
1 {} {0.240891431821 0.379547759332 0.233540671593} H6 21 1
1 {} {0.110913591852 0.461767025835 0.178176889005} H7 22 1
1 {} {0.121899753408 0.437847419004 0.290430013522} H8 23 1
1 {} {0.159820511345 0.41565918873 0.204624127027} H9 24 1
1 {} {0.174960710017 0.584222551841 0.108542688678} H10 25 1
1 {} {0.105222960752 0.583861799975 0.299142846667} H11 26 1
1 {} {0.377420303634 0.558984846919 0.271327783613} H12 27 1
1 {} {0.35999201723 0.597901220558 0.422456811205} H13 28 1
1 {} {0.474271278958 0.423127129047 0.41387382363} H14 29 1
1 {} {0.452064240725 0.455432447988 0.263290580507} H15 30 1
1 {} {0.343925062681 0.372594425411 0.445517924803} H16 31 1
1 {} {0.414962292852 0.387625939658 0.524912590839} H17 32 1
1 {} {0.314630368912 0.476187767273 0.560108363544} H18 33 1
1 {} {0.362261510197 0.490179037019 0.61518109573} H19 34 1
1 {} {0.494161816241 0.568116306509 0.320775484245} H20 35 1
1 {} {0.473031344106 0.577039528724 0.42283868763} H21 36 1
6 {} {0.645401286218 0.639518504139 0.485643208121} C4 37 1
14 {} {0.606261775522 0.575753015754 0.4390086396} Si6 38 1
14 {} {0.642241129842 0.72591371152 0.440660113241} Si7 39 1
8 {} {0.602150869278 0.583772268418 0.329238229011} O5 40 1
8 {} {0.625115204734 0.500404663788 0.461961988703} O6 41 1
6 {} {0.550216840017 0.581963179901 0.491345601502} C5 42 1
6 {} {0.59456123637 0.776148308413 0.485465979298} C6 43 1
8 {} {0.638064110824 0.714807446875 0.3302179256} O7 44 1
8 {} {0.689757662167 0.767294808298 0.456457746814} O8 45 1
14 {} {0.635383401086 0.422371587238 0.434069634789} Si8 46 1
7 {} {0.590006132573 0.370486384792 0.452594526766} N4 47 1
14 {} {0.570443444044 0.321085196318 0.363663507396} Si9 48 1
14 {} {0.565235128994 0.367026306024 0.55865612306} Si10 49 1
7 {} {0.600620233854 0.385863462327 0.645408706563} N5 50 1
7 {} {0.605405807604 0.25838082977 0.326232678793} N6 51 1
1 {} {0.640473283005 0.640556312916 0.55853242875} H22 52 1
1 {} {0.679396087435 0.620766596038 0.473327342003} H23 53 1
1 {} {0.614841221486 0.625629860507 0.306435374414} H24 54 1
1 {} {0.549777634276 0.572787865959 0.563551559007} H25 55 1
1 {} {0.53042365061 0.542462784971 0.459457036298} H26 56 1
1 {} {0.534376307461 0.63085964747 0.477434532882} H27 57 1
1 {} {0.593808272714 0.826572946892 0.456104603264} H28 58 1
1 {} {0.596633743062 0.781701911566 0.558404749002} H29 59 1
1 {} {0.562456952226 0.752077318243 0.470375681589} H30 60 1
1 {} {0.645885877568 0.752306190558 0.292292003096} H31 61 1
1 {} {0.690088371271 0.80221763219 0.501145847136} H32 62 1
1 {} {0.646848502463 0.41759635463 0.337430740502} H33 63 1
1 {} {0.674599318194 0.402280475157 0.48906236485} H34 64 1
1 {} {0.5287122536 0.289246821075 0.396714182083} H35 65 1
1 {} {0.562292602506 0.364088005719 0.284305591834} H36 66 1
1 {} {0.528131572922 0.416487845135 0.565574948011} H37 67 1
1 {} {0.548123077261 0.297638978532 0.570586796745} H38 68 1
1 {} {0.607029091702 0.434522290675 0.660796705363} H39 69 1
1 {} {0.627616803561 0.356658503994 0.65895815014} H40 70 1
1 {} {0.630044920805 0.269552103528 0.282105813978} H41 71 1
1 {} {0.614962960695 0.220612477268 0.367466954871} 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
IeqJ int 1
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Name string {{}}
Table string {{}}
Type string atom
UseColor int 0
@end
@data
@end