iterations/neb0_image06_iter30.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_image06
@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 {} {0.215778548168 0.526740997766 0.327009493733} C1 1 1
14 {} {0.269635349628 0.489690874914 0.285139588938} Si1 2 1
14 {} {0.169083038784 0.535214365223 0.246121671494} Si2 3 1
8 {} {0.282231687003 0.522498910772 0.187151924198} O1 4 1
8 {} {0.309455552932 0.510372796631 0.356214537342} O2 5 1
6 {} {0.267754288077 0.396512679766 0.278423913823} C2 6 1
6 {} {0.13752303085 0.45551121608 0.228288653928} C3 7 1
8 {} {0.1935659829 0.561317607997 0.151938193542} O3 8 1
8 {} {0.133652631004 0.596180894732 0.273277744132} O4 9 1
14 {} {0.360958543848 0.53912808786 0.361213427811} Si3 10 1
7 {} {0.395314854009 0.475591901403 0.40271244975} N1 11 1
14 {} {0.449114453307 0.474078672452 0.359082668064} Si4 12 1
14 {} {0.37530402101 0.421598828996 0.486181370388} Si5 13 1
7 {} {0.34626073896 0.459606858704 0.571592528392} N2 14 1
7 {} {0.467738093191 0.555930255945 0.360805323275} N3 15 1
1 {} {0.204154015657 0.498174670976 0.385514798574} H1 16 1
1 {} {0.223632289926 0.577593783274 0.351101055963} H2 17 1
1 {} {0.256774349956 0.542970055461 0.156637351882} H3 18 1
1 {} {0.262562552433 0.37348713822 0.344234096501} H4 19 1
1 {} {0.299461131096 0.377479089599 0.251615878703} H5 20 1
1 {} {0.240963314471 0.379545339962 0.233667581796} H6 21 1
1 {} {0.11098220326 0.461761337599 0.178282099286} H7 22 1
1 {} {0.121965651686 0.437859649876 0.290516500419} H8 23 1
1 {} {0.159865590006 0.415605865847 0.204722018815} H9 24 1
1 {} {0.175021306382 0.584219766378 0.1086779435} H10 25 1
1 {} {0.105301026934 0.583770217101 0.299290277542} H11 26 1
1 {} {0.377441677627 0.558972156149 0.271365572344} H12 27 1
1 {} {0.360074251585 0.597919889683 0.422632039753} H13 28 1
1 {} {0.474344071144 0.423510530856 0.413638045163} H14 29 1
1 {} {0.451888630098 0.454603367627 0.262878724664} H15 30 1
1 {} {0.343912120083 0.372413315269 0.44571059492} H16 31 1
1 {} {0.415036442874 0.387606645076 0.525052091364} H17 32 1
1 {} {0.314670363884 0.476193315305 0.560245022872} H18 33 1
1 {} {0.362291160882 0.490201216735 0.615325774676} H19 34 1
1 {} {0.493941504743 0.567765749722 0.320038164568} H20 35 1
1 {} {0.471762360496 0.577383709401 0.421893044633} H21 36 1
6 {} {0.645741162898 0.639677279336 0.485583529608} C4 37 1
14 {} {0.606416135147 0.575841129584 0.439377984111} Si6 38 1
14 {} {0.64226211944 0.726027767944 0.440478123633} Si7 39 1
8 {} {0.601921303216 0.583896871641 0.32969610035} O5 40 1
8 {} {0.625294885623 0.500411732164 0.461806973287} O6 41 1
6 {} {0.550435836496 0.582001485863 0.492077434651} C5 42 1
6 {} {0.59448763503 0.776138524371 0.485320764768} C6 43 1
8 {} {0.638064104803 0.714806737749 0.330096764913} O7 44 1
8 {} {0.689736875644 0.767474056855 0.456240787888} O8 45 1
14 {} {0.635363758424 0.422384758991 0.434105864858} Si8 46 1
7 {} {0.589906768131 0.370435203222 0.452287196841} N4 47 1
14 {} {0.570392448003 0.321155290862 0.363714707112} Si9 48 1
14 {} {0.565188643425 0.367090791847 0.558748000967} Si10 49 1
7 {} {0.600597189209 0.385874304195 0.645372898579} N5 50 1
7 {} {0.605316915252 0.258393550821 0.326108185266} N6 51 1
1 {} {0.640546016945 0.640600919516 0.55837884913} H22 52 1
1 {} {0.679822552723 0.62108279766 0.473351462629} H23 53 1
1 {} {0.614657566541 0.625560019964 0.306387480858} H24 54 1
1 {} {0.550416144139 0.573428484313 0.564633672028} H25 55 1
1 {} {0.530925430724 0.54191461007 0.460473600875} H26 56 1
1 {} {0.534581384507 0.630464446024 0.477957740968} H27 57 1
1 {} {0.593745371397 0.826584852788 0.455966210958} H28 58 1
1 {} {0.596581984492 0.781718885342 0.558248190672} H29 59 1
1 {} {0.56236872321 0.752097878798 0.470255749214} H30 60 1
1 {} {0.645822150263 0.752314461262 0.292102823883} H31 61 1
1 {} {0.690017270292 0.802349240376 0.501114648507} H32 62 1
1 {} {0.646780832055 0.417576603892 0.337249581645} H33 63 1
1 {} {0.674572644152 0.402233686125 0.488954827124} H34 64 1
1 {} {0.528619610992 0.289228114626 0.396631040752} H35 65 1
1 {} {0.562221877487 0.364149133891 0.284124335099} H36 66 1
1 {} {0.528093588106 0.416424826603 0.565568440831} H37 67 1
1 {} {0.548049450074 0.297624440904 0.570457692762} H38 68 1
1 {} {0.606930408292 0.434529559123 0.660695461853} H39 69 1
1 {} {0.627546707442 0.356670899446 0.658853265166} H40 70 1
1 {} {0.629958618726 0.269532599826 0.281963433252} H41 71 1
1 {} {0.614876928768 0.220595263786 0.367232077862} 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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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
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