iterations/neb0_image03_iter15.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 {} {0.207673175319 0.528236750433 0.314026099254} C1 1 1
14 {} {0.261600360884 0.491255598593 0.272249177824} Si1 2 1
14 {} {0.160990629798 0.536721094008 0.233011228934} Si2 3 1
8 {} {0.274184412435 0.524325207374 0.17442271704} O1 4 1
8 {} {0.301617296557 0.511514163291 0.343130241196} O2 5 1
6 {} {0.259635081209 0.398083699455 0.265195423426} C2 6 1
6 {} {0.129439004597 0.457016996492 0.215282552034} C3 7 1
8 {} {0.185508391171 0.562542830374 0.138751367228} O3 8 1
8 {} {0.12566101964 0.597869396186 0.259988694281} O4 9 1
14 {} {0.353093633745 0.54047381104 0.348332118821} Si3 10 1
7 {} {0.387821070052 0.477548340387 0.389919855015} N1 11 1
14 {} {0.442183844306 0.475921957859 0.348906704125} Si4 12 1
14 {} {0.367437297229 0.423343485817 0.472684113718} Si5 13 1
7 {} {0.338302993164 0.461132503758 0.558106594824} N2 14 1
7 {} {0.464073404998 0.555651272232 0.35498401462} N3 15 1
1 {} {0.196073605154 0.499622163347 0.372498787328} H1 16 1
1 {} {0.215528017672 0.579066641871 0.338186041326} H2 17 1
1 {} {0.248679354272 0.544473278155 0.143645341699} H3 18 1
1 {} {0.254486273126 0.375080978686 0.331019207104} H4 19 1
1 {} {0.291353703888 0.379038649094 0.238441660943} H5 20 1
1 {} {0.232868603887 0.380967931522 0.220505606968} H6 21 1
1 {} {0.102925796102 0.463217251446 0.165226633921} H7 22 1
1 {} {0.113901873361 0.439272554776 0.277472857361} H8 23 1
1 {} {0.1518499033 0.417211669965 0.191671237159} H9 24 1
1 {} {0.166994009369 0.585647003409 0.0955767813665} H10 25 1
1 {} {0.0972664397633 0.585512778627 0.286027068044} H11 26 1
1 {} {0.369458968079 0.560430971038 0.258456882291} H12 27 1
1 {} {0.351937581091 0.599293926131 0.409330699902} H13 28 1
1 {} {0.466261764591 0.423614023482 0.401601670832} H14 29 1
1 {} {0.444353697624 0.458624548201 0.252233608684} H15 30 1
1 {} {0.33595981717 0.374183132053 0.432424364554} H16 31 1
1 {} {0.406902894017 0.389083259162 0.511978453472} H17 32 1
1 {} {0.306687771041 0.477633827151 0.547166501582} H18 33 1
1 {} {0.354298357487 0.491549098879 0.602095918994} H19 34 1
1 {} {0.487079323801 0.57062630929 0.309291928209} H20 35 1
1 {} {0.469917020079 0.57787635409 0.414851729631} H21 36 1
6 {} {0.652522211936 0.637587913051 0.498649900884} C4 37 1
14 {} {0.613064276049 0.573770782523 0.450753195129} Si6 38 1
14 {} {0.650174694619 0.72423594182 0.45379755057} Si7 39 1
8 {} {0.610672922403 0.582049458007 0.341063274372} O5 40 1
8 {} {0.632773463985 0.499036862375 0.475031647566} O6 41 1
6 {} {0.556027996569 0.579908269473 0.500029319891} C5 42 1
6 {} {0.602586840208 0.77469164734 0.498523079594} C6 43 1
8 {} {0.645924009745 0.71346118196 0.343297947411} O7 44 1
8 {} {0.697771976446 0.765602417553 0.469467598885} O8 45 1
14 {} {0.643322730635 0.421141443509 0.447138882192} Si8 46 1
7 {} {0.598014062292 0.368956741659 0.465346720485} N4 47 1
14 {} {0.5784510541 0.319680137322 0.376723283398} Si9 48 1
14 {} {0.573290570969 0.365615098738 0.57159131709} Si10 49 1
7 {} {0.608542554486 0.384392259468 0.658678005991} N5 50 1
7 {} {0.613451710689 0.257038275636 0.339404927777} N6 51 1
1 {} {0.648389634494 0.639126219319 0.571730573063} H22 52 1
1 {} {0.686585545304 0.618833267396 0.486191773091} H23 53 1
1 {} {0.623048856778 0.624384900693 0.319253039665} H24 54 1
1 {} {0.556111531018 0.569980614717 0.572136024847} H25 55 1
1 {} {0.534075707858 0.542882466975 0.468179559639} H26 56 1
1 {} {0.541532210093 0.629826723874 0.489004658797} H27 57 1
1 {} {0.601814700668 0.825115610821 0.469112538681} H28 58 1
1 {} {0.604625232697 0.780217532027 0.571470287594} H29 59 1
1 {} {0.570510341439 0.750539957231 0.483326164075} H30 60 1
1 {} {0.653887265035 0.750880922231 0.30533176845} H31 61 1
1 {} {0.698118099872 0.800645170543 0.514074589543} H32 62 1
1 {} {0.654873595982 0.41608040847 0.350384337822} H33 63 1
1 {} {0.682528658485 0.400762115204 0.501941758839} H34 64 1
1 {} {0.536668570862 0.287747399825 0.409593407643} H35 65 1
1 {} {0.570271472628 0.362592064581 0.297152659849} H36 66 1
1 {} {0.536131671812 0.415009432889 0.578001461958} H37 67 1
1 {} {0.556143507343 0.296176444306 0.583473247926} H38 68 1
1 {} {0.615117165494 0.433008188349 0.673631515617} H39 69 1
1 {} {0.635577822435 0.355291396721 0.671829559156} H40 70 1
1 {} {0.638069379152 0.268104023308 0.295167443836} H41 71 1
1 {} {0.622999426149 0.219266184689 0.380631213095} 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}}}
@end
@data
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@end
@Columns AsymmetricBond
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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@Columns Subset
Color string {{#65d9f0}}
Criteria string {{}}
DisplayLine int 0
IeqJ int 1
IgtJ int 0
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Name string {{}}
Table string {{}}
Type string atom
UseColor int 0
@end
@data
@end