iterations/neb0_image01_iter76.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_image01
@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 {} {0.202590474668 0.529163893092 0.305918087462} C1 1 1
14 {} {0.256330906322 0.492128265566 0.263842817896} Si1 2 1
14 {} {0.155960507589 0.537726820068 0.224938347249} Si2 3 1
8 {} {0.269123509321 0.525846105249 0.166355476897} O1 4 1
8 {} {0.296212669262 0.512488809181 0.335221984084} O2 5 1
6 {} {0.254519441994 0.398951598505 0.256724932893} C2 6 1
6 {} {0.124238747474 0.457931024738 0.206808291373} C3 7 1
8 {} {0.180324005485 0.563657728578 0.130504885826} O3 8 1
8 {} {0.120118391698 0.598822763948 0.251256073327} O4 9 1
14 {} {0.347851269166 0.541673764054 0.339787066815} Si3 10 1
7 {} {0.382525456677 0.478144369813 0.381617766244} N1 11 1
14 {} {0.437087203344 0.476946312461 0.340610256165} Si4 12 1
14 {} {0.362152683399 0.423904285523 0.464839738014} Si5 13 1
7 {} {0.333277550503 0.462302335442 0.549577834602} N2 14 1
7 {} {0.459080207356 0.55700482799 0.346266302677} N3 15 1
1 {} {0.190902731685 0.500309578485 0.364181225989} H1 16 1
1 {} {0.21034056344 0.580154127031 0.329921788684} H2 17 1
1 {} {0.243454663937 0.545363444557 0.135187623292} H3 18 1
1 {} {0.249410165156 0.37625225221 0.32258159399} H4 19 1
1 {} {0.286249291366 0.380084162058 0.230045668414} H5 20 1
1 {} {0.227760343923 0.382046828257 0.212183441225} H6 21 1
1 {} {0.0976244464028 0.46401151888 0.156710134918} H7 22 1
1 {} {0.108790173226 0.440115999608 0.269170549248} H8 23 1
1 {} {0.146859169235 0.418193104519 0.183273429798} H9 24 1
1 {} {0.161921209138 0.586471110721 0.0872696011359} H10 25 1
1 {} {0.0921884849897 0.586822695653 0.277397137555} H11 26 1
1 {} {0.364294943308 0.56133295907 0.249687550447} H12 27 1
1 {} {0.34679402196 0.600369629554 0.401097728698} H13 28 1
1 {} {0.46111232203 0.424642060953 0.39349219996} H14 29 1
1 {} {0.439232761624 0.459517435942 0.24325902019} H15 30 1
1 {} {0.330829788097 0.375305975513 0.42430334584} H16 31 1
1 {} {0.401572910256 0.390228745369 0.503560072762} H17 32 1
1 {} {0.301492116165 0.478715406772 0.538976353417} H18 33 1
1 {} {0.349237869824 0.49228779041 0.593621108592} H19 34 1
1 {} {0.481844729472 0.571488408155 0.300674800059} H20 35 1
1 {} {0.464783081639 0.578933489264 0.407545680866} H21 36 1
6 {} {0.657691590367 0.636594410456 0.506957044525} C4 37 1
14 {} {0.618108883742 0.57279695262 0.458921265937} Si6 38 1
14 {} {0.655273980658 0.723082547274 0.462067089078} Si7 39 1
8 {} {0.615910793614 0.581180323321 0.349262421846} O5 40 1
8 {} {0.637767273412 0.497767694464 0.48338887433} O6 41 1
6 {} {0.561138395601 0.578972761 0.508098187159} C5 42 1
6 {} {0.6077969048 0.773720323193 0.507135396946} C6 43 1
8 {} {0.650623776017 0.712591288689 0.351747662812} O7 44 1
8 {} {0.702915158802 0.764054394499 0.47794498899} O8 45 1
14 {} {0.64843198764 0.419955445023 0.455178220085} Si8 46 1
7 {} {0.603196331288 0.368104093056 0.474173355826} N4 47 1
14 {} {0.583654539801 0.318544874645 0.385347361832} Si9 48 1
14 {} {0.578376390334 0.364788618575 0.579175680387} Si10 49 1
7 {} {0.613974530297 0.383660633798 0.667074981248} N5 50 1
7 {} {0.618568593234 0.255927135837 0.347979466335} N6 51 1
1 {} {0.653530337271 0.638051405873 0.580053205443} H22 52 1
1 {} {0.691714310351 0.617522625656 0.494894368575} H23 53 1
1 {} {0.628258406038 0.623579800093 0.327514533799} H24 54 1
1 {} {0.56144782997 0.568933376535 0.580194711317} H25 55 1
1 {} {0.539102376999 0.542082018817 0.476086594027} H26 56 1
1 {} {0.54673539144 0.628973872697 0.497318466611} H27 57 1
1 {} {0.607050278342 0.824106108791 0.477279822561} H28 58 1
1 {} {0.609725600456 0.779241160432 0.580284484807} H29 59 1
1 {} {0.57574945444 0.749339364957 0.491420322833} H30 60 1
1 {} {0.658965742244 0.749923399235 0.313748563108} H31 61 1
1 {} {0.703331409408 0.799603100741 0.5224695195} H32 62 1
1 {} {0.660039582006 0.415154959701 0.358623306818} H33 63 1
1 {} {0.687576003829 0.39991262129 0.510178858138} H34 64 1
1 {} {0.541906489267 0.286621688432 0.41789979661} H35 65 1
1 {} {0.57546719341 0.361697813847 0.30545294687} H36 66 1
1 {} {0.541381290207 0.414348697123 0.58626460453} H37 67 1
1 {} {0.561255834378 0.29543410426 0.592067038645} H38 68 1
1 {} {0.620327420864 0.431775437717 0.682243137567} H39 69 1
1 {} {0.64071088283 0.354334025558 0.680117663675} H40 70 1
1 {} {0.643577417791 0.267196103551 0.303428756976} H41 71 1
1 {} {0.628306654587 0.218390134749 0.389405447447} 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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@end
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Atom1 reference AsymmetricAtom
Atom2 reference AsymmetricAtom
Key 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
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Color string {{#65d9f0}}
Criteria string {{}}
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Name string {{}}
Table string {{}}
Type string atom
UseColor int 0
@end
@data
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