iterations/neb0_image09_iter3.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_image09
@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 {} {0.223281106875 0.525362369315 0.339332183987} C1 1 1
14 {} {0.277261951478 0.488402684995 0.297514874106} Si1 2 1
14 {} {0.176593675918 0.533875871307 0.258343090419} Si2 3 1
8 {} {0.28984136368 0.521576161353 0.199717934299} O1 4 1
8 {} {0.317150822676 0.508676426284 0.368485131349} O2 5 1
6 {} {0.275257468678 0.39519135403 0.290459416005} C2 6 1
6 {} {0.145055941775 0.454146509575 0.240573105767} C3 7 1
8 {} {0.201088363332 0.559701064685 0.164050584021} O3 8 1
8 {} {0.141236698744 0.595014392357 0.285207184119} O4 9 1
14 {} {0.368750633947 0.537502168766 0.373485671231} Si3 10 1
7 {} {0.403443985388 0.474614157195 0.41539828967} N1 11 1
14 {} {0.45726636492 0.473084812331 0.373487722351} Si4 12 1
14 {} {0.383074509419 0.420529372614 0.497806372088} Si5 13 1
7 {} {0.353919020922 0.458329638249 0.583411418788} N2 14 1
7 {} {0.476594588529 0.551746695639 0.376195502112} N3 15 1
1 {} {0.21168032489 0.496757676108 0.397820140284} H1 16 1
1 {} {0.231116109997 0.576187365074 0.363519872637} H2 17 1
1 {} {0.264286289286 0.541581487199 0.168992633678} H3 18 1
1 {} {0.270106967095 0.372246248413 0.356345272366} H4 19 1
1 {} {0.306987032007 0.376204869232 0.263684143281} H5 20 1
1 {} {0.248487367818 0.378091389296 0.245768516363} H6 21 1
1 {} {0.118540306291 0.460315046617 0.190527672613} H7 22 1
1 {} {0.129528327787 0.436384275643 0.302756116252} H8 23 1
1 {} {0.167471128457 0.414345784449 0.216953583553} H9 24 1
1 {} {0.182616311711 0.582777040737 0.120829878756} H10 25 1
1 {} {0.112873709539 0.582659392411 0.31129952678} H11 26 1
1 {} {0.38505452928 0.557560896483 0.2836516356} H12 27 1
1 {} {0.367546463773 0.596446751514 0.434634654924} H13 28 1
1 {} {0.481867917511 0.420869160485 0.426869140635} H14 29 1
1 {} {0.460025967359 0.455721433439 0.277556980742} H15 30 1
1 {} {0.351550612267 0.371288892456 0.457764237324} H16 31 1
1 {} {0.42252021297 0.386216655268 0.537303150596} H17 32 1
1 {} {0.322300830417 0.474752224283 0.572462065699} H18 33 1
1 {} {0.369937547857 0.488659050934 0.627415773121} H19 34 1
1 {} {0.502568700539 0.567934966361 0.334345546129} H20 35 1
1 {} {0.483577229603 0.575805199496 0.438704323573} H21 36 1
6 {} {0.637002091581 0.640432235108 0.473242262328} C4 37 1
14 {} {0.597383632619 0.576882094112 0.42631537292} Si6 38 1
14 {} {0.634555423595 0.72703967884 0.428591500504} Si7 39 1
8 {} {0.595029085192 0.584826821572 0.315673163585} O5 40 1
8 {} {0.617101856907 0.501806671644 0.44967281861} O6 41 1
6 {} {0.542984252061 0.583508671642 0.478159346501} C5 42 1
6 {} {0.586960889061 0.7775700018 0.473207522783} C6 43 1
8 {} {0.630223543174 0.716331422715 0.317997551062} O7 44 1
8 {} {0.682162896989 0.76846312685 0.444176982315} O8 45 1
14 {} {0.627718252528 0.424028500843 0.421762765024} Si8 46 1
7 {} {0.582415750779 0.371840686013 0.440193374315} N4 47 1
14 {} {0.562842699695 0.322468082799 0.351383468445} Si9 48 1
14 {} {0.557588948727 0.368490859671 0.546132635854} Si10 49 1
7 {} {0.593044964572 0.387263357906 0.633478422795} N5 50 1
7 {} {0.597863051165 0.259928277223 0.314178780107} N6 51 1
1 {} {0.632742600559 0.641972599351 0.546410316667} H22 52 1
1 {} {0.670994384844 0.621684959717 0.460914949476} H23 53 1
1 {} {0.607447847684 0.627303446526 0.293969186069} H24 54 1
1 {} {0.540741429126 0.572999917218 0.546996768648} H25 55 1
1 {} {0.521039699 0.544773294659 0.444851012934} H26 56 1
1 {} {0.526043467689 0.632839538639 0.463773380745} H27 57 1
1 {} {0.586209071968 0.827980601942 0.443847180964} H28 58 1
1 {} {0.589021758172 0.783063498036 0.546160590996} H29 59 1
1 {} {0.554892009857 0.753376622598 0.458028506124} H30 60 1
1 {} {0.638265414736 0.753738302453 0.280088895062} H31 61 1
1 {} {0.682506562029 0.803498787474 0.488794407255} H32 62 1
1 {} {0.639266032047 0.418928670485 0.325091226708} H33 63 1
1 {} {0.666902160966 0.403609450156 0.476631440886} H34 64 1
1 {} {0.521071105175 0.290576064369 0.384314379856} H35 65 1
1 {} {0.554670789548 0.365470518165 0.271860888286} H36 66 1
1 {} {0.520624233001 0.417849641876 0.552815077604} H37 67 1
1 {} {0.540518540561 0.299097112826 0.558190636758} H38 68 1
1 {} {0.599502238856 0.435876763072 0.64838892885} H39 69 1
1 {} {0.619964003104 0.358130893891 0.64653562846} H40 70 1
1 {} {0.622494482499 0.270959415234 0.269913313348} H41 71 1
1 {} {0.607422302998 0.22213288368 0.355392100746} 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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@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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