iterations/neb0_image03_iter69.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_image03
@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 {} {0.207795665531 0.528216219443 0.314132233189} C1 1 1
14 {} {0.261522757187 0.491066302156 0.27223491632} Si1 2 1
14 {} {0.160998388965 0.536819575994 0.23308090871} Si2 3 1
8 {} {0.274376508711 0.524348113481 0.17446739789} O1 4 1
8 {} {0.301020981101 0.511155397571 0.342826512202} O2 5 1
6 {} {0.25961095858 0.397798353296 0.265212505116} C2 6 1
6 {} {0.129366499571 0.457083090552 0.215198147515} C3 7 1
8 {} {0.185442929213 0.562627262114 0.138851156802} O3 8 1
8 {} {0.125646975169 0.597703932376 0.259913669429} O4 9 1
14 {} {0.35306047775 0.540908219201 0.348427169696} Si3 10 1
7 {} {0.387647305521 0.477230396976 0.389847552897} N1 11 1
14 {} {0.442183768534 0.475919964505 0.348274951354} Si4 12 1
14 {} {0.36730928469 0.422634782176 0.473318934465} Si5 13 1
7 {} {0.338488688497 0.461315680602 0.557797439925} N2 14 1
7 {} {0.46434300003 0.555862001793 0.355003047531} N3 15 1
1 {} {0.196123063794 0.499569268039 0.372482466643} H1 16 1
1 {} {0.21561800082 0.579202510448 0.338003604262} H2 17 1
1 {} {0.248561601743 0.544231675474 0.14338232825} H3 18 1
1 {} {0.254459196709 0.375154727088 0.3311338056} H4 19 1
1 {} {0.291321484646 0.378754525446 0.238578971939} H5 20 1
1 {} {0.232893951058 0.380896876795 0.220708952761} H6 21 1
1 {} {0.102838747685 0.463287325395 0.16506544797} H7 22 1
1 {} {0.113840534407 0.439323664703 0.27747894894} H8 23 1
1 {} {0.151879800184 0.417257848559 0.191658953386} H9 24 1
1 {} {0.166988708043 0.58576483052 0.0954431147021} H10 25 1
1 {} {0.0971743573737 0.585515526813 0.286115261581} H11 26 1
1 {} {0.369526537638 0.560659810496 0.257818968637} H12 27 1
1 {} {0.351914020271 0.599188686253 0.409470190427} H13 28 1
1 {} {0.466537779528 0.423149930007 0.401981280083} H14 29 1
1 {} {0.444033045452 0.458212661181 0.251614848905} H15 30 1
1 {} {0.336049780779 0.374296258738 0.432463573276} H16 31 1
1 {} {0.406756102983 0.389364723728 0.511753472262} H17 32 1
1 {} {0.306449503594 0.477474415861 0.546944266569} H18 33 1
1 {} {0.35435005569 0.491420456458 0.601961900057} H19 34 1
1 {} {0.487269591374 0.570670694388 0.308293026282} H20 35 1
1 {} {0.469622776659 0.578312783894 0.414896433816} H21 36 1
6 {} {0.652682339792 0.637891168796 0.498769461184} C4 37 1
14 {} {0.613025092925 0.57367430814 0.450871950803} Si6 38 1
14 {} {0.6502401768 0.724377673379 0.4537850379} Si7 39 1
8 {} {0.610776928674 0.582152646548 0.341178903052} O5 40 1
8 {} {0.632856072038 0.498672365972 0.474962297974} O6 41 1
6 {} {0.55605807107 0.579691227799 0.500417602624} C5 42 1
6 {} {0.602690632251 0.774684496215 0.498460686843} C6 43 1
8 {} {0.645860094198 0.713764424836 0.343136803298} O7 44 1
8 {} {0.697722399745 0.76557853839 0.469180670477} O8 45 1
14 {} {0.643303272224 0.42104871273 0.447576065231} Si8 46 1
7 {} {0.597837963513 0.368831464421 0.464594268579} N4 47 1
14 {} {0.578553332193 0.319894018713 0.377604728035} Si9 48 1
14 {} {0.573649323414 0.365792756158 0.572953545402} Si10 49 1
7 {} {0.610254375899 0.385760472589 0.661231065094} N5 50 1
7 {} {0.612619436932 0.257710954744 0.340320247124} N6 51 1
1 {} {0.648834431731 0.639449042718 0.571911870626} H22 52 1
1 {} {0.68658621414 0.618860153348 0.486346568811} H23 53 1
1 {} {0.622958242524 0.624413136599 0.319565305344} H24 54 1
1 {} {0.556479678297 0.570057380509 0.572350512448} H25 55 1
1 {} {0.533761437661 0.542756268247 0.46937592447} H26 56 1
1 {} {0.541388804582 0.62983743037 0.489251999768} H27 57 1
1 {} {0.601870006254 0.825104294869 0.468833028314} H28 58 1
1 {} {0.604732329296 0.780213129216 0.571437386348} H29 59 1
1 {} {0.570683512478 0.750440547033 0.483085638041} H30 60 1
1 {} {0.653931191606 0.750764326922 0.305487796262} H31 61 1
1 {} {0.69811394509 0.801075877495 0.514494428222} H32 62 1
1 {} {0.655018290663 0.41605431637 0.350267668137} H33 63 1
1 {} {0.682538292631 0.400503584197 0.501818926902} H34 64 1
1 {} {0.536630980033 0.287769616756 0.409531575311} H35 65 1
1 {} {0.570191880761 0.362915080967 0.296627958776} H36 66 1
1 {} {0.536253368596 0.414624155438 0.577430101678} H37 67 1
1 {} {0.556310158133 0.296287811105 0.583053393785} H38 68 1
1 {} {0.614896268489 0.429379495142 0.672615076214} H39 69 1
1 {} {0.633883987832 0.357726097679 0.670751061557} H40 70 1
1 {} {0.638553856994 0.268246803825 0.293977830012} H41 71 1
1 {} {0.622908650173 0.218900639576 0.380714368647} 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
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
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@data
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Color string {{#65d9f0}}
Criteria string {{}}
DisplayLine int 0
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Name string {{}}
Table string {{}}
Type string atom
UseColor int 0
@end
@data
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