iterations/neb0_image08_iter6.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 {} {0.220776064797 0.525841541676 0.335302682236} C1 1 1
14 {} {0.274750992503 0.488823069831 0.293470661114} Si1 2 1
14 {} {0.174110109483 0.534323248109 0.254266113341} Si2 3 1
8 {} {0.287322575932 0.521987127975 0.195672762572} O1 4 1
8 {} {0.314715711527 0.509208731494 0.364377793631} O2 5 1
6 {} {0.272753236986 0.395664589833 0.286406946807} C2 6 1
6 {} {0.142549915579 0.454611358757 0.23654318658} C3 7 1
8 {} {0.198597711124 0.560200430152 0.159999452698} O3 8 1
8 {} {0.138744659833 0.595413238072 0.281172462695} O4 9 1
14 {} {0.366179683062 0.537904117454 0.369542230788} Si3 10 1
7 {} {0.401032565974 0.475147079561 0.41107611977} N1 11 1
14 {} {0.453991099049 0.472581693142 0.368753074568} Si4 12 1
14 {} {0.38036164508 0.421177249014 0.494482551965} Si5 13 1
7 {} {0.351445992594 0.458659511727 0.579289352511} N2 14 1
7 {} {0.473124503084 0.552955705282 0.370819714336} N3 15 1
1 {} {0.209184280617 0.497217416991 0.393743242271} H1 16 1
1 {} {0.228626632587 0.576652586066 0.35944977384} H2 17 1
1 {} {0.261788313456 0.542046559712 0.164912261358} H3 18 1
1 {} {0.267604183976 0.372695067501 0.352264989105} H4 19 1
1 {} {0.304477949005 0.376639716921 0.259651992923} H5 20 1
1 {} {0.245987220845 0.378557764262 0.241728857873} H6 21 1
1 {} {0.116038587883 0.460789070262 0.186470466345} H7 22 1
1 {} {0.127019298537 0.436849718708 0.298715815006} H8 23 1
1 {} {0.164965122397 0.414804980431 0.212905204754} H9 24 1
1 {} {0.180103787218 0.583240145106 0.116780253547} H10 25 1
1 {} {0.110370539919 0.58310326785 0.307260773879} H11 26 1
1 {} {0.382566657697 0.558036890526 0.279644472206} H12 27 1
1 {} {0.365059700243 0.596880747291 0.430532345712} H13 28 1
1 {} {0.479430470759 0.421629053169 0.422699727974} H14 29 1
1 {} {0.457559362568 0.456101584419 0.273388581525} H15 30 1
1 {} {0.349087612634 0.37177442753 0.453619175201} H16 31 1
1 {} {0.420043783176 0.386682830556 0.53313547754} H17 32 1
1 {} {0.319858723619 0.475203582551 0.568378341117} H18 33 1
1 {} {0.367398267475 0.489079290783 0.623250830596} H19 34 1
1 {} {0.499756883733 0.568307355317 0.330455602633} H20 35 1
1 {} {0.479608276707 0.576277311514 0.432032877128} H21 36 1
6 {} {0.639544987773 0.640001130703 0.477257093648} C4 37 1
14 {} {0.600425708447 0.576354412976 0.430564967948} Si6 38 1
14 {} {0.637103264044 0.726645486942 0.432628879994} Si7 39 1
8 {} {0.597330343501 0.584397914313 0.319920939226} O5 40 1
8 {} {0.619569528411 0.501582112852 0.453717359948} O6 41 1
6 {} {0.546038445581 0.583230095557 0.483098689357} C5 42 1
6 {} {0.589478061073 0.77710776093 0.477248948339} C6 43 1
8 {} {0.632736537581 0.715826117484 0.322034995022} O7 44 1
8 {} {0.684647664341 0.767995937092 0.448214129072} O8 45 1
14 {} {0.630136890643 0.423269979243 0.425828899234} Si8 46 1
7 {} {0.58494174614 0.371577187068 0.444509248128} N4 47 1
14 {} {0.565549051865 0.321606638117 0.355376667765} Si9 48 1
14 {} {0.559995159266 0.367989458636 0.549675593784} Si10 49 1
7 {} {0.595554552538 0.386811783552 0.63749416461} N5 50 1
7 {} {0.60027520022 0.25947219055 0.318132868792} N6 51 1
1 {} {0.635247791427 0.64150450769 0.550413800382} H22 52 1
1 {} {0.673518973565 0.621254973322 0.464953745317} H23 53 1
1 {} {0.609940737143 0.626854172259 0.298024187182} H24 54 1
1 {} {0.543465405708 0.572626167452 0.552282751153} H25 55 1
1 {} {0.525525619309 0.544240185598 0.450805717369} H26 56 1
1 {} {0.528813161196 0.632155450507 0.468103772458} H27 57 1
1 {} {0.588705954462 0.827518589696 0.447887930732} H28 58 1
1 {} {0.591520147773 0.782610763713 0.550217971349} H29 59 1
1 {} {0.557387643092 0.752943038666 0.462084606906} H30 60 1
1 {} {0.64076860649 0.753279902388 0.28412219144} H31 61 1
1 {} {0.685013143992 0.803040695514 0.492829368552} H32 62 1
1 {} {0.641774239881 0.418519519889 0.329147398495} H33 63 1
1 {} {0.669421406363 0.403213027687 0.480719561178} H34 64 1
1 {} {0.523565293269 0.290182151314 0.388398747128} H35 65 1
1 {} {0.557151496751 0.365052078107 0.275947844782} H36 66 1
1 {} {0.523141802716 0.417400062558 0.557090095284} H37 67 1
1 {} {0.54302161557 0.298614492826 0.562325469018} H38 68 1
1 {} {0.602012497035 0.4354629184 0.652505116424} H39 69 1
1 {} {0.622531654401 0.357625702091 0.650661722157} H40 70 1
1 {} {0.624949270972 0.270513577231 0.274029690189} H41 71 1
1 {} {0.609882134945 0.221754712466 0.359356821446} 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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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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Name string {{}}
Table string {{}}
Type string atom
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@data
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