iterations/neb0_image06_iter25.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_image06
@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 {} {0.215672676461 0.526770910082 0.326887493059} C1 1 1
14 {} {0.269586290654 0.48976749077 0.285098442082} Si1 2 1
14 {} {0.168982725661 0.535218760547 0.245943813643} Si2 3 1
8 {} {0.282147997747 0.522664930426 0.187172460076} O1 4 1
8 {} {0.309470213751 0.51024157742 0.355995434098} O2 5 1
6 {} {0.267645015351 0.396584714675 0.278194186122} C2 6 1
6 {} {0.13740750328 0.455522304249 0.228159253359} C3 7 1
8 {} {0.193481493765 0.561250605904 0.151764276836} O3 8 1
8 {} {0.133600420627 0.596238325034 0.273007695863} O4 9 1
14 {} {0.360963920386 0.539114691464 0.361109905046} Si3 10 1
7 {} {0.395362539635 0.475785474368 0.402895134499} N1 11 1
14 {} {0.449268205356 0.474008404011 0.360068813445} Si4 12 1
14 {} {0.375270754148 0.42171992365 0.485933567955} Si5 13 1
7 {} {0.346186618674 0.459658810716 0.571289147135} N2 14 1
7 {} {0.468716850971 0.555380419303 0.362490903757} N3 15 1
1 {} {0.2040505234 0.498177647701 0.385365739064} H1 16 1
1 {} {0.223521272982 0.577612472636 0.351017046384} H2 17 1
1 {} {0.256666359043 0.543000463405 0.156515719693} H3 18 1
1 {} {0.262468399535 0.3735535439 0.344004801787} H4 19 1
1 {} {0.299355963705 0.377523647495 0.251416865322} H5 20 1
1 {} {0.240859063432 0.379544799053 0.233482604818} H6 21 1
1 {} {0.110884158881 0.461769149001 0.178129476016} H7 22 1
1 {} {0.121870719274 0.437842783676 0.290387181126} H8 23 1
1 {} {0.159798099365 0.415682827531 0.204578744441} H9 24 1
1 {} {0.174935916491 0.584220612273 0.108489491952} H10 25 1
1 {} {0.105196474218 0.583901462537 0.299069957849} H11 26 1
1 {} {0.377398267327 0.558987296247 0.271309696851} H12 27 1
1 {} {0.359953735436 0.597882631933 0.422366234082} H13 28 1
1 {} {0.474240364638 0.422993043695 0.413945436881} H14 29 1
1 {} {0.452117435007 0.455781250487 0.263579646423} H15 30 1
1 {} {0.343914465288 0.372646036196 0.445440508758} H16 31 1
1 {} {0.414921253515 0.387634607084 0.524853060714} H17 32 1
1 {} {0.31461463654 0.47618765447 0.560056959983} H18 33 1
1 {} {0.362239832391 0.490160852124 0.615101059227} H19 34 1
1 {} {0.494260436387 0.568311484671 0.321105830015} H20 35 1
1 {} {0.473629020624 0.576927211271 0.4232180208} H21 36 1
6 {} {0.645256966498 0.639425185621 0.485682618029} C4 37 1
14 {} {0.606143702468 0.575673976066 0.438859269814} Si6 38 1
14 {} {0.642249283397 0.725851872104 0.44074071553} Si7 39 1
8 {} {0.602255912674 0.583719231683 0.32907400517} O5 40 1
8 {} {0.625062184055 0.50041199459 0.462026187812} O6 41 1
6 {} {0.550083343322 0.581977154817 0.490930768757} C5 42 1
6 {} {0.594595504191 0.776148284639 0.485531247023} C6 43 1
8 {} {0.638065076295 0.714815712895 0.330281001023} O7 44 1
8 {} {0.68977450003 0.767234803982 0.456528623588} O8 45 1
14 {} {0.635399047864 0.42240203961 0.434131014929} Si8 46 1
7 {} {0.590043638323 0.370466236376 0.452600331647} N4 47 1
14 {} {0.570491430933 0.321071869617 0.363726833182} Si9 48 1
14 {} {0.565257751605 0.36703370836 0.558674285634} Si10 49 1
7 {} {0.600639073072 0.385855177969 0.645451045586} N5 50 1
7 {} {0.605445681759 0.258383115934 0.326302732184} N6 51 1
1 {} {0.64047331991 0.640551729984 0.558609431098} H22 52 1
1 {} {0.679243714524 0.62065940261 0.473346252434} H23 53 1
1 {} {0.614915038887 0.625662566994 0.30646490487} H24 54 1
1 {} {0.549519091704 0.572522479653 0.563006347178} H25 55 1
1 {} {0.530107828728 0.542748488634 0.459067262402} H26 56 1
1 {} {0.534300810004 0.630915848048 0.47724816882} H27 57 1
1 {} {0.593836920018 0.826572866738 0.456161925014} H28 58 1
1 {} {0.59666023823 0.781692794216 0.55847552257} H29 59 1
1 {} {0.562496623243 0.752063372396 0.470424989336} H30 60 1
1 {} {0.645915554935 0.75230686843 0.292362729335} H31 61 1
1 {} {0.690123935043 0.80218423435 0.5011827261} H32 62 1
1 {} {0.646882018701 0.417590450466 0.337476830501} H33 63 1
1 {} {0.674610893114 0.402284829448 0.48909433088} H34 64 1
1 {} {0.528745635084 0.289247357541 0.396751740995} H35 65 1
1 {} {0.562322000341 0.36407233658 0.284364398523} H36 66 1
1 {} {0.528153888344 0.416503448258 0.56557114995} H37 67 1
1 {} {0.548153855963 0.297629016236 0.570642615351} H38 68 1
1 {} {0.607074793524 0.434494072589 0.660836559183} H39 69 1
1 {} {0.627639719266 0.356674367425 0.659001815219} H40 70 1
1 {} {0.630081283811 0.269558280869 0.282172218711} H41 71 1
1 {} {0.614997985587 0.220628967216 0.367560884641} 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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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 {{}}
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Name string {{}}
Table string {{}}
Type string atom
UseColor int 0
@end
@data
@end