iterations/neb0_image03_iter46.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 {} {0.208210560914 0.528134196731 0.313990894989} C1 1 1
14 {} {0.262085155941 0.490472645272 0.272449369544} Si1 2 1
14 {} {0.161628324724 0.536554574197 0.233300433912} Si2 3 1
8 {} {0.273865965279 0.52132433561 0.17232689119} O1 4 1
8 {} {0.301577332304 0.511402653044 0.342053159898} O2 5 1
6 {} {0.25950500685 0.397241784669 0.266468550885} C2 6 1
6 {} {0.12959451997 0.457201394236 0.215338592756} C3 7 1
8 {} {0.185728871972 0.562717660178 0.13895354511} O3 8 1
8 {} {0.126431680959 0.59749375109 0.261911957833} O4 9 1
14 {} {0.353674331312 0.540987670074 0.349398029113} Si3 10 1
7 {} {0.387995955158 0.477562457203 0.390608155353} N1 11 1
14 {} {0.441574620794 0.475369526637 0.346418664947} Si4 12 1
14 {} {0.367617025036 0.42331183581 0.473362000615} Si5 13 1
7 {} {0.338002017284 0.460219809261 0.558495426458} N2 14 1
7 {} {0.461712829401 0.556306090574 0.349648145537} N3 15 1
1 {} {0.196448757723 0.499946973056 0.372539860523} H1 16 1
1 {} {0.216137591396 0.579140292391 0.337458667296} H2 17 1
1 {} {0.249029452932 0.544187729808 0.143332089457} H3 18 1
1 {} {0.254199086156 0.373940987242 0.332040661161} H4 19 1
1 {} {0.291243359486 0.378280333363 0.239536986879} H5 20 1
1 {} {0.232792094509 0.381123020749 0.22124347323} H6 21 1
1 {} {0.103182095781 0.463863501371 0.165247153288} H7 22 1
1 {} {0.1138086239 0.439935408859 0.277545988121} H8 23 1
1 {} {0.151627513391 0.416774894247 0.191968342419} H9 24 1
1 {} {0.167033723892 0.585904499021 0.0963284634185} H10 25 1
1 {} {0.0978341917714 0.584633360054 0.286719107866} H11 26 1
1 {} {0.370077399889 0.561302518101 0.259988885841} H12 27 1
1 {} {0.352037635603 0.599280196767 0.410713228337} H13 28 1
1 {} {0.466419480207 0.423731314215 0.400059514253} H14 29 1
1 {} {0.443710717523 0.455877440296 0.250479543542} H15 30 1
1 {} {0.336313637948 0.373902809715 0.432428243104} H16 31 1
1 {} {0.407293379621 0.388677434033 0.511885522444} H17 32 1
1 {} {0.306694954249 0.477045864962 0.546744129303} H18 33 1
1 {} {0.354093103049 0.492079817843 0.602310287772} H19 34 1
1 {} {0.487212192192 0.56871274926 0.307716611114} H20 35 1
1 {} {0.465741445532 0.578291765941 0.41003863199} H21 36 1
6 {} {0.653474038007 0.638450226649 0.498112878994} C4 37 1
14 {} {0.613752744297 0.575086722389 0.451960744348} Si6 38 1
14 {} {0.650484094316 0.725084667111 0.452977496728} Si7 39 1
8 {} {0.608680466469 0.583044702966 0.342943470133} O5 40 1
8 {} {0.634146403449 0.499637618761 0.475210435179} O6 41 1
6 {} {0.557753506355 0.579838856098 0.504680343434} C5 42 1
6 {} {0.602488467729 0.775059918264 0.497691209174} C6 43 1
8 {} {0.647428897703 0.712942208979 0.342700931323} O7 44 1
8 {} {0.697780826003 0.767115397151 0.469546346574} O8 45 1
14 {} {0.642982961343 0.421299047089 0.446739188763} Si8 46 1
7 {} {0.59810085659 0.370272974614 0.468324828364} N4 47 1
14 {} {0.578622032707 0.318452756135 0.375572985446} Si9 48 1
14 {} {0.570796685061 0.364228875647 0.56505943832} Si10 49 1
7 {} {0.612073269876 0.385881568692 0.661896737927} N5 50 1
7 {} {0.611347857926 0.25861901074 0.337442143105} N6 51 1
1 {} {0.648720750972 0.639503132106 0.571017554937} H22 52 1
1 {} {0.687608298385 0.62060115983 0.485595336458} H23 53 1
1 {} {0.62235244903 0.62392925934 0.31878833411} H24 54 1
1 {} {0.557420157531 0.57206413843 0.577022155886} H25 55 1
1 {} {0.53750000895 0.540534127039 0.473200792776} H26 56 1
1 {} {0.54199554046 0.62874199499 0.490562090417} H27 57 1
1 {} {0.601550454151 0.825610152057 0.468437817403} H28 58 1
1 {} {0.604586527804 0.7807747074 0.570691636752} H29 59 1
1 {} {0.570238364046 0.750956983 0.483152120797} H30 60 1
1 {} {0.653976639487 0.751141678308 0.304109079117} H31 61 1
1 {} {0.697822184279 0.801428967968 0.513819062766} H32 62 1
1 {} {0.654525123808 0.416476018545 0.350881182063} H33 63 1
1 {} {0.682687161063 0.401154324824 0.502777959318} H34 64 1
1 {} {0.53620713245 0.288925447642 0.410046056768} H35 65 1
1 {} {0.569827382529 0.363398694629 0.297348648949} H36 66 1
1 {} {0.535400266125 0.413850024797 0.579781420169} H37 67 1
1 {} {0.556438758136 0.295455167329 0.584103798019} H38 68 1
1 {} {0.613840291153 0.431749651355 0.672697385466} H39 69 1
1 {} {0.633812831179 0.356891525021 0.671411018229} H40 70 1
1 {} {0.637099592056 0.268323194278 0.293418105899} H41 71 1
1 {} {0.622020316713 0.217844459227 0.379038100223} 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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Atom2 reference AsymmetricAtom
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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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Criteria string {{}}
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Name string {{}}
Table string {{}}
Type string atom
UseColor int 0
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@data
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