iterations/neb0_image08_iter9.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_image08
@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 {} {0.221026865002 0.525814604186 0.335698346882} C1 1 1
14 {} {0.274991566013 0.488779398859 0.29387956027} Si1 2 1
14 {} {0.174368122915 0.534264925324 0.254615700029} Si2 3 1
8 {} {0.287537467419 0.521841968936 0.196077630435} O1 4 1
8 {} {0.314967527222 0.509228899804 0.364735466399} O2 5 1
6 {} {0.273005403987 0.395627375032 0.286811815092} C2 6 1
6 {} {0.142791559022 0.454564988849 0.236943392709} C3 7 1
8 {} {0.198865611549 0.560221821962 0.160425422216} O3 8 1
8 {} {0.139008652741 0.595278932471 0.281602226717} O4 9 1
14 {} {0.366460861355 0.537885127075 0.369865240596} Si3 10 1
7 {} {0.400856663786 0.474947169778 0.411877272509} N1 11 1
14 {} {0.453067678286 0.470877841433 0.367504029092} Si4 12 1
14 {} {0.38058242651 0.421163047016 0.49506349557} Si5 13 1
7 {} {0.351606606021 0.458674783162 0.579882248548} N2 14 1
7 {} {0.470075861354 0.554608462745 0.366069641405} N3 15 1
1 {} {0.209432645695 0.497166515185 0.394116251854} H1 16 1
1 {} {0.228894262627 0.576626169073 0.359820935929} H2 17 1
1 {} {0.262037546393 0.5420099076 0.165263087353} H3 18 1
1 {} {0.26784763556 0.372626509601 0.352622036856} H4 19 1
1 {} {0.30471259917 0.376555619494 0.260085962521} H5 20 1
1 {} {0.246230580396 0.378521570073 0.242144045061} H6 21 1
1 {} {0.116283959274 0.460768461885 0.186862410581} H7 22 1
1 {} {0.127253394302 0.436815277749 0.299136682606} H8 23 1
1 {} {0.165200319323 0.41475945283 0.213312960097} H9 24 1
1 {} {0.180323201816 0.5832136014 0.11716659601} H10 25 1
1 {} {0.110605689964 0.583020834057 0.307692721127} H11 26 1
1 {} {0.382777896272 0.557999404669 0.2801593843} H12 27 1
1 {} {0.365321608734 0.596778158542 0.430886192846} H13 28 1
1 {} {0.479660800102 0.422221519918 0.422688748581} H14 29 1
1 {} {0.457836265062 0.455597191682 0.273175029549} H15 30 1
1 {} {0.349381016157 0.371792857575 0.453997523537} H16 31 1
1 {} {0.420290927721 0.386669259601 0.53340172487} H17 32 1
1 {} {0.32015645162 0.475128346505 0.56874960312} H18 33 1
1 {} {0.367598852488 0.488988769794 0.623560988334} H19 34 1
1 {} {0.498819879049 0.5677432041 0.331387458497} H20 35 1
1 {} {0.475648285069 0.576390761156 0.426253748855} H21 36 1
6 {} {0.639577649099 0.640206868069 0.476787346915} C4 37 1
14 {} {0.60130556235 0.576756891938 0.430607949531} Si6 38 1
14 {} {0.63689806598 0.726655389653 0.432215249695} Si7 39 1
8 {} {0.596720061181 0.584552490294 0.320103660369} O5 40 1
8 {} {0.619381383067 0.50145548037 0.453201703688} O6 41 1
6 {} {0.54810427671 0.584937492284 0.485451611235} C5 42 1
6 {} {0.58924383854 0.7771552231 0.476850368717} C6 43 1
8 {} {0.632529782814 0.715827525852 0.321586507591} O7 44 1
8 {} {0.684400343457 0.768100722532 0.447811910811} O8 45 1
14 {} {0.62987851374 0.423318927327 0.425612031694} Si8 46 1
7 {} {0.58467526617 0.371562993716 0.44389282724} N4 47 1
14 {} {0.565350575586 0.321639790116 0.355150904251} Si9 48 1
14 {} {0.559796594727 0.368067133127 0.549474421221} Si10 49 1
7 {} {0.595178561261 0.386762251606 0.636697945562} N5 50 1
7 {} {0.600097386209 0.259273169272 0.317534640177} N6 51 1
1 {} {0.634994407484 0.641508442171 0.549838278813} H22 52 1
1 {} {0.673422178028 0.621417013005 0.464536867598} H23 53 1
1 {} {0.609614756657 0.626782980188 0.297741965089} H24 54 1
1 {} {0.543884286638 0.572899323145 0.555654552836} H25 55 1
1 {} {0.530481570977 0.543256569802 0.45491370016} H26 56 1
1 {} {0.529385796844 0.63135024882 0.46851708795} H27 57 1
1 {} {0.588452989307 0.827578256519 0.447462891075} H28 58 1
1 {} {0.591269060155 0.782664122131 0.549815872106} H29 59 1
1 {} {0.55714332337 0.753028634736 0.461699302716} H30 60 1
1 {} {0.640519044927 0.753304967568 0.283707645279} H31 61 1
1 {} {0.684772071769 0.803086999023 0.492396359392} H32 62 1
1 {} {0.641522859064 0.418603246544 0.328729995418} H33 63 1
1 {} {0.669187699906 0.403335004067 0.480345429722} H34 64 1
1 {} {0.523353610517 0.29028723636 0.388016791917} H35 65 1
1 {} {0.556903577082 0.365082850012 0.275701989938} H36 66 1
1 {} {0.522947099703 0.417455243605 0.557132773166} H37 67 1
1 {} {0.542764712052 0.29859204346 0.561995334852} H38 68 1
1 {} {0.601782825675 0.435567924187 0.652186697539} H39 69 1
1 {} {0.622402180953 0.357610436529 0.6503921568} H40 70 1
1 {} {0.624638213956 0.270579297957 0.27367391807} H41 71 1
1 {} {0.609571039316 0.221867025971 0.358833848834} 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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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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Type string atom
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@data
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