iterations/neb0_image08_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_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 {} {0.220637733621 0.525849980563 0.335054560407} C1 1 1
14 {} {0.27459952498 0.488860574772 0.293215239306} Si1 2 1
14 {} {0.173952773278 0.534357003284 0.254058731992} Si2 3 1
8 {} {0.287198350504 0.522064339051 0.195439998855} O1 4 1
8 {} {0.314549987031 0.509179065848 0.364179525482} O2 5 1
6 {} {0.272609182834 0.395681027503 0.286174390633} C2 6 1
6 {} {0.142410019692 0.454636465255 0.236298896827} C3 7 1
8 {} {0.19844493486 0.560183405904 0.159758928245} O3 8 1
8 {} {0.138593794831 0.595497279872 0.280915201176} O4 9 1
14 {} {0.366026469713 0.53798467378 0.369293941909} Si3 10 1
7 {} {0.400899106379 0.475179613239 0.410801576469} N1 11 1
14 {} {0.454696813521 0.473390272645 0.369518181448} Si4 12 1
14 {} {0.380300183774 0.421080666673 0.493958022614} Si5 13 1
7 {} {0.351307452271 0.45871849982 0.579038734908} N2 14 1
7 {} {0.475482895767 0.552836181136 0.374039728456} N3 15 1
1 {} {0.209033889544 0.497245115313 0.393530958815} H1 16 1
1 {} {0.228468512988 0.576674591586 0.35923226064} H2 17 1
1 {} {0.261636999415 0.54207061369 0.164700571763} H3 18 1
1 {} {0.267458678656 0.372733978636 0.35205489923} H4 19 1
1 {} {0.304337746459 0.376689248574 0.259394495504} H5 20 1
1 {} {0.24584018323 0.37857977017 0.241478306715} H6 21 1
1 {} {0.115893090891 0.460802076914 0.186239024882} H7 22 1
1 {} {0.126879818196 0.43687142642 0.298467016806} H8 23 1
1 {} {0.16482288882 0.414833422513 0.212665200611} H9 24 1
1 {} {0.179967630805 0.583263065231 0.116539076007} H10 25 1
1 {} {0.110224925745 0.583146627708 0.307011009796} H11 26 1
1 {} {0.382430749844 0.558049655704 0.279347700852} H12 27 1
1 {} {0.364905550844 0.596929720262 0.430328368724} H13 28 1
1 {} {0.479264818574 0.421332833824 0.422627973183} H14 29 1
1 {} {0.457366827011 0.456269342782 0.273274024567} H15 30 1
1 {} {0.348917950476 0.371783066608 0.453411285723} H16 31 1
1 {} {0.419880503608 0.38670978536 0.532972897098} H17 32 1
1 {} {0.31967400391 0.475246319024 0.568156118765} H18 33 1
1 {} {0.367285304953 0.489139409763 0.623089008904} H19 34 1
1 {} {0.500010622722 0.568386784509 0.330095811808} H20 35 1
1 {} {0.481808560654 0.575908424051 0.434912942859} H21 36 1
6 {} {0.639586562568 0.639949360573 0.477586832513} C4 37 1
14 {} {0.600152086055 0.576179378901 0.430219273415} Si6 38 1
14 {} {0.637210245145 0.726619510718 0.43283303334} Si7 39 1
8 {} {0.597684426774 0.584372605761 0.320032519734} O5 40 1
8 {} {0.619720231693 0.501492492923 0.45399686284} O6 41 1
6 {} {0.544292311938 0.582487994742 0.480795320456} C5 42 1
6 {} {0.589613700577 0.777067695301 0.477497103525} C6 43 1
8 {} {0.632865854403 0.715839704515 0.322315420656} O7 44 1
8 {} {0.684809799882 0.767954094763 0.448459322559} O8 45 1
14 {} {0.630326740907 0.423366691369 0.426047473854} Si8 46 1
7 {} {0.585065189412 0.371452034971 0.444551152345} N4 47 1
14 {} {0.565586243892 0.3218268759 0.355623630824} Si9 48 1
14 {} {0.560236773148 0.367980091322 0.550251576351} Si10 49 1
7 {} {0.595676826128 0.386799510403 0.637788737436} N5 50 1
7 {} {0.600450967033 0.259484156035 0.318444119311} N6 51 1
1 {} {0.635402078121 0.641498036215 0.55072009662} H22 52 1
1 {} {0.673618850397 0.621171158087 0.465200285744} H23 53 1
1 {} {0.610099069872 0.626814904628 0.29825273264} H24 54 1
1 {} {0.543285848442 0.572430736886 0.551126377072} H25 55 1
1 {} {0.52256743728 0.544888788472 0.448390752202} H26 56 1
1 {} {0.528627661195 0.632326672706 0.468022401876} H27 57 1
1 {} {0.588856980621 0.827490063658 0.448135724159} H28 58 1
1 {} {0.591669052857 0.782580629923 0.550449087115} H29 59 1
1 {} {0.55753832184 0.752896035832 0.462313946704} H30 60 1
1 {} {0.640913927912 0.75325352316 0.284376337058} H31 61 1
1 {} {0.685156897145 0.803014160059 0.493084329236} H32 62 1
1 {} {0.641918109355 0.41846334044 0.329386869043} H33 63 1
1 {} {0.669555111619 0.403144157994 0.480923771533} H34 64 1
1 {} {0.52370302445 0.290111379729 0.388620832537} H35 65 1
1 {} {0.557308278608 0.365000445117 0.27614023141} H36 66 1
1 {} {0.523233843521 0.417390340714 0.55706090178} H37 67 1
1 {} {0.543164481638 0.298615583301 0.562492959997} H38 68 1
1 {} {0.602153498572 0.435384396302 0.65268029402} H39 69 1
1 {} {0.622609082156 0.357644464008 0.650813606729} H40 70 1
1 {} {0.625133362808 0.270477039632 0.274226836391} H41 71 1
1 {} {0.610066500621 0.221670570878 0.359672760447} 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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@end
@Columns Bond
AsymmetricBond reference AsymmetricBond
Atom1 reference Atom
Atom2 reference Atom
CellOffset2 int {{0 0 0}}
Key int 0
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@data
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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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