iterations/neb0_image08_iter28.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 {} {0.221403413576 0.52572080737 0.336247391363} C1 1 1
14 {} {0.275277631221 0.488711446835 0.294384667349} Si1 2 1
14 {} {0.174777412956 0.534212023703 0.255289134363} Si2 3 1
8 {} {0.287870360533 0.521550365762 0.19643674918} O1 4 1
8 {} {0.314843028922 0.509459442033 0.365570462627} O2 5 1
6 {} {0.273374196866 0.395501803672 0.28750019498} C2 6 1
6 {} {0.143184917032 0.454517194452 0.237494608287} C3 7 1
8 {} {0.199239738763 0.560320650452 0.161078185827} O3 8 1
8 {} {0.139356436978 0.595205215817 0.282376800499} O4 9 1
14 {} {0.366315748182 0.538161740682 0.369990845084} Si3 10 1
7 {} {0.400178711473 0.473867164485 0.411335040784} N1 11 1
14 {} {0.453588432838 0.472935720999 0.365445895172} Si4 12 1
14 {} {0.380664687482 0.419963802249 0.495647300534} Si5 13 1
7 {} {0.351784728075 0.458567257313 0.581181519773} N2 14 1
7 {} {0.468561747615 0.556073555448 0.362041122605} N3 15 1
1 {} {0.209793300522 0.49712630543 0.39472040859} H1 16 1
1 {} {0.229299768929 0.57654240878 0.36034506316} H2 17 1
1 {} {0.262405160066 0.541937927606 0.165785839808} H3 18 1
1 {} {0.26818516851 0.372455601754 0.353313500189} H4 19 1
1 {} {0.30508572115 0.376430180999 0.2607114527} H5 20 1
1 {} {0.246590025213 0.378485071969 0.242744449564} H6 21 1
1 {} {0.116654402468 0.460748929547 0.187463979181} H7 22 1
1 {} {0.127624485962 0.436837388061 0.299697466428} H8 23 1
1 {} {0.165532017612 0.414619256957 0.213920205481} H9 24 1
1 {} {0.180645626716 0.583182833407 0.117785494486} H10 25 1
1 {} {0.110964495392 0.582773658107 0.308385944452} H11 26 1
1 {} {0.38278932901 0.557745025612 0.28016582833} H12 27 1
1 {} {0.365779501131 0.596842836045 0.431751759733} H13 28 1
1 {} {0.479772209905 0.424111958193 0.421317617751} H14 29 1
1 {} {0.457112810985 0.450914341714 0.269079681897} H15 30 1
1 {} {0.349391702641 0.370994576657 0.455028228434} H16 31 1
1 {} {0.420693958663 0.386579898601 0.534146030017} H17 32 1
1 {} {0.320261851732 0.475221077983 0.569450851414} H18 33 1
1 {} {0.367954079841 0.489229629012 0.624694894668} H19 34 1
1 {} {0.496825050808 0.565923112505 0.326663620917} H20 35 1
1 {} {0.4693368562 0.577716383542 0.423644079296} H21 36 1
6 {} {0.641943312936 0.641658310643 0.476537542324} C4 37 1
14 {} {0.602558134148 0.577816026506 0.432343581036} Si6 38 1
14 {} {0.63688962426 0.727525067538 0.431181071237} Si7 39 1
8 {} {0.59597023903 0.585172519339 0.322592587959} O5 40 1
8 {} {0.620139603034 0.501319323437 0.452523374593} O6 41 1
6 {} {0.547754894348 0.583467574608 0.488757520922} C5 42 1
6 {} {0.588908433817 0.777085142357 0.476193097059} C6 43 1
8 {} {0.632347945473 0.715855879647 0.320955605885} O7 44 1
8 {} {0.684284782655 0.768869373885 0.44689347068} O8 45 1
14 {} {0.629835599205 0.422988796777 0.424742343222} Si8 46 1
7 {} {0.584286304891 0.371485678191 0.443420805387} N4 47 1
14 {} {0.564636886225 0.322122981992 0.354417228776} Si9 48 1
14 {} {0.559624814943 0.367933202256 0.54969485705} Si10 49 1
7 {} {0.595110040511 0.386793053044 0.636186965409} N5 50 1
7 {} {0.599631122793 0.259318875643 0.316876164519} N6 51 1
1 {} {0.63509954211 0.641516075951 0.548847952652} H22 52 1
1 {} {0.675942305161 0.622826503111 0.464550676706} H23 53 1
1 {} {0.608592204101 0.626396340312 0.297425633156} H24 54 1
1 {} {0.547244415794 0.576652835769 0.561974853449} H25 55 1
1 {} {0.531531974646 0.54019811185 0.456855317373} H26 56 1
1 {} {0.53011610319 0.630500648946 0.47054331255} H27 57 1
1 {} {0.588145167959 0.827513752718 0.446818892043} H28 58 1
1 {} {0.590928335016 0.782746376465 0.549118772565} H29 59 1
1 {} {0.556779685712 0.753102420543 0.461057833916} H30 60 1
1 {} {0.640098605095 0.753302110573 0.282925021801} H31 61 1
1 {} {0.68444097592 0.803498214332 0.491897170304} H32 62 1
1 {} {0.641149029247 0.418545203637 0.32808495978} H33 63 1
1 {} {0.668981289502 0.403162014351 0.479922900038} H34 64 1
1 {} {0.522981351427 0.290194716764 0.387505081441} H35 65 1
1 {} {0.556545728024 0.365133845736 0.275115008828} H36 66 1
1 {} {0.522720863233 0.417521276396 0.557299712399} H37 67 1
1 {} {0.542389834982 0.298588484907 0.561290655156} H38 68 1
1 {} {0.601311391628 0.435495899571 0.651568123627} H39 69 1
1 {} {0.622085153738 0.357652308165 0.649886991085} H40 70 1
1 {} {0.624307979146 0.270567013167 0.272866469563} H41 71 1
1 {} {0.609245467339 0.221590393761 0.358100259315} 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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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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Table string {{}}
Type string atom
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@data
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