iterations/neb0_image04_iter72.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_image04
@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 {} {0.209932995227 0.527780531733 0.318364235498} C1 1 1
14 {} {0.26363269383 0.490720430878 0.275782995408} Si1 2 1
14 {} {0.163389831943 0.536359046508 0.237084947798} Si2 3 1
8 {} {0.277035504591 0.525745051882 0.179336224398} O1 4 1
8 {} {0.3037103442 0.510336789994 0.347489172602} O2 5 1
6 {} {0.262071661511 0.397641522189 0.26866022541} C2 6 1
6 {} {0.131709674339 0.456579357689 0.219057115259} C3 7 1
8 {} {0.18780670281 0.562139109088 0.142470027321} O3 8 1
8 {} {0.127685956662 0.597422406862 0.26293790675} O4 9 1
14 {} {0.355249505145 0.539848077997 0.351958642898} Si3 10 1
7 {} {0.390324087477 0.4771088328 0.394054578923} N1 11 1
14 {} {0.44530227358 0.475640785672 0.354581145395} Si4 12 1
14 {} {0.369701719625 0.422574945461 0.477743031598} Si5 13 1
7 {} {0.340832540549 0.461456022905 0.561616067415} N2 14 1
7 {} {0.469949403118 0.554570551298 0.365225267286} N3 15 1
1 {} {0.198311894788 0.498852259821 0.376739868373} H1 16 1
1 {} {0.217675423104 0.57885672522 0.342449299749} H2 17 1
1 {} {0.250964897423 0.544120790536 0.147643484145} H3 18 1
1 {} {0.257082453252 0.375259860889 0.334850464769} H4 19 1
1 {} {0.293896970787 0.379005761731 0.242075353111} H5 20 1
1 {} {0.235313425584 0.380606820808 0.224319693889} H6 21 1
1 {} {0.105090865898 0.46239735432 0.168770256609} H7 22 1
1 {} {0.116272135094 0.438485338057 0.281315383121} H8 23 1
1 {} {0.154495629161 0.417109238677 0.19529452386} H9 24 1
1 {} {0.169668496447 0.584870533406 0.0995332213023} H10 25 1
1 {} {0.0996963817962 0.585982638561 0.289334694648} H11 26 1
1 {} {0.371760505689 0.559947102006 0.260908076699} H12 27 1
1 {} {0.35451436084 0.598791656788 0.412872953269} H13 28 1
1 {} {0.469348186196 0.420852569572 0.408050496673} H14 29 1
1 {} {0.447278218275 0.460834682165 0.257890568801} H15 30 1
1 {} {0.338374077378 0.374049441333 0.436113487106} H16 31 1
1 {} {0.409169205951 0.388982013729 0.515538695341} H17 32 1
1 {} {0.309017384409 0.477173190819 0.550834377176} H18 33 1
1 {} {0.357288003257 0.490644408401 0.605631413506} H19 34 1
1 {} {0.490645236083 0.572778571633 0.312518497414} H20 35 1
1 {} {0.476580298695 0.576815802261 0.424220603886} H21 36 1
6 {} {0.648920694841 0.638030706599 0.495001636833} C4 37 1
14 {} {0.609662211193 0.573480291331 0.445197191667} Si6 38 1
14 {} {0.647517480355 0.724533412816 0.449853545521} Si7 39 1
8 {} {0.60977091295 0.581632248731 0.334672006613} O5 40 1
8 {} {0.629532650204 0.499173398152 0.470936748346} O6 41 1
6 {} {0.551771206549 0.580146646921 0.492145216569} C5 42 1
6 {} {0.600348697692 0.774961681447 0.495122721732} C6 43 1
8 {} {0.642836895989 0.713896106574 0.339920086505} O7 44 1
8 {} {0.695196753573 0.764889357513 0.465498668014} O8 45 1
14 {} {0.64090808288 0.420932186578 0.4426290843} Si8 46 1
7 {} {0.595627479744 0.369226981871 0.461698998776} N4 47 1
14 {} {0.575928469401 0.320071845897 0.373037372071} Si9 48 1
14 {} {0.571236584607 0.366574665469 0.567614332348} Si10 49 1
7 {} {0.605822865498 0.384701770992 0.654059393647} N5 50 1
7 {} {0.61129142831 0.257102825029 0.336033347087} N6 51 1
1 {} {0.645927368333 0.639676979923 0.568432145998} H22 52 1
1 {} {0.682502755487 0.617777351112 0.482027411437} H23 53 1
1 {} {0.621199994527 0.625768604412 0.315288907022} H24 54 1
1 {} {0.551989193986 0.56829630739 0.563726748842} H25 55 1
1 {} {0.52787132662 0.545209028653 0.460643840373} H26 56 1
1 {} {0.538040741498 0.631736635355 0.483416073081} H27 57 1
1 {} {0.599590208722 0.82518229791 0.465237748325} H28 58 1
1 {} {0.60217714391 0.78034110959 0.568333722168} H29 59 1
1 {} {0.568499089837 0.750278550072 0.479329770503} H30 60 1
1 {} {0.65142654016 0.751402079829 0.30211739827} H31 61 1
1 {} {0.695837622719 0.801119771234 0.510490532202} H32 62 1
1 {} {0.652515909101 0.416368145958 0.346511933477} H33 63 1
1 {} {0.679992613923 0.40093657836 0.497444415938} H34 64 1
1 {} {0.534520242903 0.288152441776 0.40585720952} H35 65 1
1 {} {0.567991572299 0.362802811869 0.293795709223} H36 66 1
1 {} {0.533727101934 0.416216448533 0.573294698924} H37 67 1
1 {} {0.55361380351 0.296736458788 0.579664591132} H38 68 1
1 {} {0.612939536076 0.433110251525 0.670247517687} H39 69 1
1 {} {0.633296246355 0.355735234841 0.667876637466} H40 70 1
1 {} {0.63597747328 0.268729884209 0.291713815495} H41 71 1
1 {} {0.620890043808 0.220031669049 0.377669955898} 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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@Columns Bond
AsymmetricBond reference AsymmetricBond
Atom1 reference Atom
Atom2 reference Atom
CellOffset2 int {{0 0 0}}
Key int 0
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Type string atom
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