iterations/neb0_image08_iter31.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 {} {0.22162750624 0.525667506383 0.336603893727} C1 1 1
14 {} {0.275394412902 0.488602174767 0.29466064807} Si1 2 1
14 {} {0.175007903587 0.534190497795 0.255695761837} Si2 3 1
8 {} {0.288078098946 0.521376927489 0.196703455918} O1 4 1
8 {} {0.314816781211 0.509699021163 0.366221681854} O2 5 1
6 {} {0.273630373477 0.395412508427 0.287958074767} C2 6 1
6 {} {0.143454224663 0.454494893768 0.237880329332} C3 7 1
8 {} {0.199484519691 0.560401426642 0.161488655982} O3 8 1
8 {} {0.1395792002 0.595106749887 0.282923774642} O4 9 1
14 {} {0.366418838978 0.537959731382 0.370281967785} Si3 10 1
7 {} {0.400210695051 0.473398614062 0.410926351361} N1 11 1
14 {} {0.452851865932 0.47202258739 0.363083705498} Si4 12 1
14 {} {0.380816619825 0.420083641185 0.496109869193} Si5 13 1
7 {} {0.35205967119 0.458323905458 0.581616951728} N2 14 1
7 {} {0.466611316281 0.556552186243 0.358898518614} N3 15 1
1 {} {0.210048201517 0.49708927829 0.395134020102} H1 16 1
1 {} {0.229585693443 0.576493266678 0.360716081703} H2 17 1
1 {} {0.262676328066 0.541876346045 0.166160078932} H3 18 1
1 {} {0.268424813295 0.372366028032 0.353732642742} H4 19 1
1 {} {0.305328103428 0.376353648057 0.261163574778} H5 20 1
1 {} {0.246850867641 0.378450995744 0.24318512306} H6 21 1
1 {} {0.116917420534 0.460733548511 0.18788035535} H7 22 1
1 {} {0.127878980587 0.436840882891 0.300105073413} H8 23 1
1 {} {0.165766286442 0.414537476053 0.21433833411} H9 24 1
1 {} {0.180889281286 0.583136030472 0.118260195685} H10 25 1
1 {} {0.111243513453 0.582632493252 0.308831916365} H11 26 1
1 {} {0.382745881637 0.557622060423 0.280323472691} H12 27 1
1 {} {0.366083425406 0.59681124107 0.432192553684} H13 28 1
1 {} {0.479938157149 0.425506110286 0.420467397624} H14 29 1
1 {} {0.456743077187 0.448840298327 0.268638219449} H15 30 1
1 {} {0.349383290955 0.37039955914 0.455709905923} H16 31 1
1 {} {0.420942948006 0.386475495474 0.534619955866} H17 32 1
1 {} {0.320472701132 0.475255989864 0.56999897439} H18 33 1
1 {} {0.368120810861 0.489220318261 0.625149558868} H19 34 1
1 {} {0.495927824636 0.565769441175 0.324947988629} H20 35 1
1 {} {0.465695157877 0.578898279389 0.420350656344} H21 36 1
6 {} {0.642734662381 0.641765787717 0.476206358533} C4 37 1
14 {} {0.602993164643 0.578056913925 0.433113816183} Si6 38 1
14 {} {0.636943573003 0.727760559522 0.43066883431} Si7 39 1
8 {} {0.59545169305 0.58559110217 0.32390245286} O5 40 1
8 {} {0.620586838775 0.501372112002 0.452084733783} O6 41 1
6 {} {0.548563613495 0.583632202994 0.490891936298} C5 42 1
6 {} {0.588687781415 0.777064262001 0.475760171704} C6 43 1
8 {} {0.632205796342 0.715936944939 0.32053430056} O7 44 1
8 {} {0.684226476438 0.769512413309 0.446102417829} O8 45 1
14 {} {0.629692863824 0.423186623502 0.424670206914} Si8 46 1
7 {} {0.584004397426 0.371401479909 0.442772232758} N4 47 1
14 {} {0.564506610381 0.322105065984 0.354283202635} Si9 48 1
14 {} {0.559413589725 0.368016980684 0.549468933165} Si10 49 1
7 {} {0.594999975608 0.386746706211 0.635843070753} N5 50 1
7 {} {0.599278870866 0.25946147031 0.316459655217} N6 51 1
1 {} {0.635420347347 0.641732073526 0.548331984759} H22 52 1
1 {} {0.677149957351 0.623829855756 0.46471567625} H23 53 1
1 {} {0.607948394858 0.626151464123 0.297371503119} H24 54 1
1 {} {0.548941861338 0.578460981288 0.564482256937} H25 55 1
1 {} {0.533028623977 0.538930593529 0.460019023765} H26 56 1
1 {} {0.530661048388 0.629010775902 0.47191913006} H27 57 1
1 {} {0.587910809992 0.827523887793 0.446350765893} H28 58 1
1 {} {0.590701137964 0.782788121642 0.548651458844} H29 59 1
1 {} {0.556538424618 0.753123008518 0.460589394583} H30 60 1
1 {} {0.639821359271 0.753382689974 0.282260438643} H31 61 1
1 {} {0.684247868117 0.803929524117 0.491688800023} H32 62 1
1 {} {0.640915759645 0.418446146437 0.32742591536} H33 63 1
1 {} {0.668836881002 0.402976750502 0.47954148187} H34 64 1
1 {} {0.522671483233 0.290163111633 0.387142316836} H35 65 1
1 {} {0.556261538707 0.365275381585 0.2745754922} H36 66 1
1 {} {0.522576992272 0.417515054612 0.557391964556} H37 67 1
1 {} {0.542128833537 0.298517376315 0.560885678731} H38 68 1
1 {} {0.601036129443 0.435480218736 0.651200375527} H39 69 1
1 {} {0.621923114765 0.357702777318 0.649594849455} H40 70 1
1 {} {0.624007664989 0.27057222098 0.272425314265} H41 71 1
1 {} {0.608954927367 0.221579146129 0.357522260005} 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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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 {{}}
DisplayLine int 0
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Name string {{}}
Table string {{}}
Type string atom
UseColor int 0
@end
@data
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