iterations/neb0_image03_iter48.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 {} {0.208057637175 0.528180167116 0.313968893866} C1 1 1
14 {} {0.261903962754 0.490714741567 0.27239273282} Si1 2 1
14 {} {0.161429455039 0.536585747315 0.23319998704} Si2 3 1
8 {} {0.273930713385 0.522133034371 0.17298557701} O1 4 1
8 {} {0.301702584562 0.511467144247 0.342382414327} O2 5 1
6 {} {0.259559062266 0.397515648783 0.266110477367} C2 6 1
6 {} {0.129553689488 0.457138043044 0.21533516151} C3 7 1
8 {} {0.185698806131 0.562668467363 0.138881113703} O3 8 1
8 {} {0.126222417798 0.597570829075 0.261397460768} O4 9 1
14 {} {0.353463270672 0.540809950407 0.349085270433} Si3 10 1
7 {} {0.387926491327 0.477596829587 0.3904264832} N1 11 1
14 {} {0.441749449654 0.47540912195 0.347145884855} Si4 12 1
14 {} {0.36759233335 0.423274096721 0.473150699033} Si5 13 1
7 {} {0.338108746065 0.46051157226 0.55843264355} N2 14 1
7 {} {0.462334252619 0.556047264016 0.351093542141} N3 15 1
1 {} {0.196343105858 0.499833767433 0.372525077968} H1 16 1
1 {} {0.215980514972 0.579126090826 0.337654668432} H2 17 1
1 {} {0.248934960713 0.54428736166 0.143388855971} H3 18 1
1 {} {0.254288071013 0.374260992159 0.331699462732} H4 19 1
1 {} {0.291262493048 0.378480618301 0.239256549571} H5 20 1
1 {} {0.232812306269 0.381072549819 0.221042899221} H6 21 1
1 {} {0.103107235415 0.463693258204 0.16523530777} H7 22 1
1 {} {0.113834760134 0.43974863537 0.277535101608} H8 23 1
1 {} {0.151693271319 0.416907675994 0.191894268788} H9 24 1
1 {} {0.167018574742 0.585827778582 0.0961349745322} H10 25 1
1 {} {0.0976814715835 0.584887291451 0.286524820982} H11 26 1
1 {} {0.369893520016 0.561043201797 0.259626037663} H12 27 1
1 {} {0.352016496209 0.599287015786 0.410316002135} H13 28 1
1 {} {0.466360223235 0.423761113886 0.400453710646} H14 29 1
1 {} {0.443902739335 0.456680081723 0.25099228069} H15 30 1
1 {} {0.336226092043 0.37400464056 0.432427953986} H16 31 1
1 {} {0.407178861209 0.38879515146 0.511899461613} H17 32 1
1 {} {0.306687467663 0.477227583283 0.546883145094} H18 33 1
1 {} {0.354124397728 0.491902323657 0.602203838364} H19 34 1
1 {} {0.487173162581 0.569291413885 0.308271279488} H20 35 1
1 {} {0.466936225489 0.578191340718 0.4112997965} H21 36 1
6 {} {0.653179310006 0.638247158242 0.498260156475} C4 37 1
14 {} {0.613581534648 0.574616077176 0.451606386776} Si6 38 1
14 {} {0.650361856672 0.724761182204 0.453179271189} Si7 39 1
8 {} {0.609223740197 0.582771669909 0.342347408036} O5 40 1
8 {} {0.633748868432 0.499531875004 0.475097389085} O6 41 1
6 {} {0.557289268339 0.579940785815 0.503356598623} C5 42 1
6 {} {0.602511752747 0.774956127831 0.497941454476} C6 43 1
8 {} {0.647035630763 0.713118861691 0.34285397383} O7 44 1
8 {} {0.697785155771 0.766654295712 0.469459150215} O8 45 1
14 {} {0.643171304902 0.421344090229 0.447140431396} Si8 46 1
7 {} {0.598015537013 0.369617674909 0.466619301337} N4 47 1
14 {} {0.578519232994 0.319183053695 0.376241194912} Si9 48 1
14 {} {0.571832546151 0.36481469666 0.568147792241} Si10 49 1
7 {} {0.610505541578 0.38527960059 0.660237316068} N5 50 1
7 {} {0.61209152588 0.257907335808 0.337996100093} N6 51 1
1 {} {0.648626681327 0.639387401982 0.571221568814} H22 52 1
1 {} {0.687304936152 0.62010236228 0.485759384965} H23 53 1
1 {} {0.622551810925 0.624063882728 0.318906908186} H24 54 1
1 {} {0.557022157737 0.571459200385 0.575746467824} H25 55 1
1 {} {0.536595628963 0.541192732879 0.471792147823} H26 56 1
1 {} {0.541873190658 0.629026768021 0.490127845647} H27 57 1
1 {} {0.601615996154 0.825467328762 0.468615126295} H28 58 1
1 {} {0.604584658756 0.780620780135 0.570936863006} H29 59 1
1 {} {0.57033075713 0.750862000561 0.483208383173} H30 60 1
1 {} {0.653944759745 0.751052420479 0.304450066652} H31 61 1
1 {} {0.697906682062 0.801254044491 0.513940916408} H32 62 1
1 {} {0.654609488188 0.416353701135 0.350660017542} H33 63 1
1 {} {0.682613302188 0.401058229175 0.502461925231} H34 64 1
1 {} {0.536338159565 0.288581004806 0.40988232577} H35 65 1
1 {} {0.569953198977 0.36313313479 0.29732414707} H36 66 1
1 {} {0.535552599222 0.414218563859 0.579238148954} H37 67 1
1 {} {0.556330094777 0.295588746059 0.583865369838} H38 68 1
1 {} {0.614264637446 0.432289779499 0.672994917543} H39 69 1
1 {} {0.634519206537 0.356289334018 0.671622962803} H40 70 1
1 {} {0.637344194947 0.268273336474 0.293919034111} H41 71 1
1 {} {0.622254174636 0.218350951902 0.379395771794} 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}}}
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@data
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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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Table string {{}}
Type string atom
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@data
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