iterations/neb0_image03_iter1.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 {} {0.207671831993 0.528221316694 0.314025584194} C1 1 1
14 {} {0.261612972476 0.491256209362 0.27217490336} Si1 2 1
14 {} {0.160965687272 0.536746505289 0.233055899633} Si2 3 1
8 {} {0.274236860835 0.52447019029 0.174435608526} O1 4 1
8 {} {0.301556773634 0.511523519437 0.343194338243} O2 5 1
6 {} {0.259637482064 0.398057992846 0.265165099838} C2 6 1
6 {} {0.129439105205 0.457018807713 0.215274658317} C3 7 1
8 {} {0.185469271747 0.562539304437 0.138751846385} O3 8 1
8 {} {0.125620445773 0.597914833671 0.259884307867} O4 9 1
14 {} {0.353056134639 0.540433588954 0.348241271035} Si3 10 1
7 {} {0.387802235693 0.477526623209 0.38987667824} N1 11 1
14 {} {0.442250787596 0.476002099664 0.349044284194} Si4 12 1
14 {} {0.367416481382 0.423340064658 0.472676005047} Si5 13 1
7 {} {0.3383033316 0.461173960475 0.558082398839} N2 14 1
7 {} {0.464222772948 0.555736429022 0.355230333473} N3 15 1
1 {} {0.196053113754 0.499628714644 0.372533144374} H1 16 1
1 {} {0.215485467511 0.579060171649 0.338228131513} H2 17 1
1 {} {0.248654108934 0.544456277538 0.143694454817} H3 18 1
1 {} {0.254481763453 0.37512456373 0.331053320971} H4 19 1
1 {} {0.291363330202 0.379086307388 0.238367258874} H5 20 1
1 {} {0.232861381787 0.380962068402 0.220452156547} H6 21 1
1 {} {0.10291677044 0.463179713777 0.165226257883} H7 22 1
1 {} {0.113906236429 0.439253646743 0.277445347271} H8 23 1
1 {} {0.151846755493 0.417220219225 0.191648382621} H9 24 1
1 {} {0.166991725302 0.585651212836 0.0955107612515} H10 25 1
1 {} {0.0972433905756 0.585537013893 0.285992668376} H11 26 1
1 {} {0.369454702752 0.560422238401 0.258306638251} H12 27 1
1 {} {0.351924865721 0.599319709815 0.409332402432} H13 28 1
1 {} {0.466260794626 0.423572718778 0.40166045056} H14 29 1
1 {} {0.44435076588 0.458676547264 0.252225432428} H15 30 1
1 {} {0.335931069417 0.374170495564 0.432417595121} H16 31 1
1 {} {0.406883727205 0.389105808663 0.511993523033} H17 32 1
1 {} {0.306680254016 0.477633653973 0.547148938391} H18 33 1
1 {} {0.354327461789 0.49153821028 0.602115234044} H19 34 1
1 {} {0.487081162639 0.570650272886 0.309168532561} H20 35 1
1 {} {0.470039326721 0.577859898041 0.415192735679} H21 36 1
6 {} {0.65252497872 0.637582951265 0.49868036516} C4 37 1
14 {} {0.613032606437 0.573741768847 0.45074513148} Si6 38 1
14 {} {0.650156956189 0.724218724274 0.45381174065} Si7 39 1
8 {} {0.61076678272 0.582020790758 0.341098697183} O5 40 1
8 {} {0.632717843519 0.498982651502 0.475015783854} O6 41 1
6 {} {0.555932460171 0.579886480031 0.499772746045} C5 42 1
6 {} {0.602582447482 0.77467001539 0.498527202094} C6 43 1
8 {} {0.645836681335 0.713486902926 0.343360920986} O7 44 1
8 {} {0.697803929531 0.765575862745 0.469488820516} O8 45 1
14 {} {0.643344961659 0.421125356439 0.44712501971} Si8 46 1
7 {} {0.59800863167 0.368928803348 0.465239752853} N4 47 1
14 {} {0.57845199915 0.319734104483 0.3767327296} Si9 48 1
14 {} {0.573355348439 0.365637713462 0.571766939837} Si10 49 1
7 {} {0.608548643718 0.384387410723 0.658695242895} N5 50 1
7 {} {0.613503273106 0.257037411816 0.339471930192} N6 51 1
1 {} {0.648385301704 0.639122880262 0.571755677099} H22 52 1
1 {} {0.686585708953 0.618757531638 0.486219884979} H23 53 1
1 {} {0.623066015908 0.624383120718 0.319296195181} H24 54 1
1 {} {0.55611320136 0.569911154433 0.571919716782} H25 55 1
1 {} {0.533851722282 0.54294072146 0.467996294066} H26 56 1
1 {} {0.541511674449 0.629860242473 0.488956164275} H27 57 1
1 {} {0.601836572759 0.825109072282 0.469155397185} H28 58 1
1 {} {0.604647239665 0.780194779981 0.571457800766} H29 59 1
1 {} {0.570520788362 0.750502488417 0.483326615656} H30 60 1
1 {} {0.653888584754 0.750861710559 0.305407793158} H31 61 1
1 {} {0.698132825844 0.800626127975 0.514105053739} H32 62 1
1 {} {0.654890970713 0.41605886425 0.350393903682} H33 63 1
1 {} {0.682521918882 0.400739219572 0.50190891732} H34 64 1
1 {} {0.536682612275 0.287697573917 0.409623678213} H35 65 1
1 {} {0.57029616545 0.362582860795 0.297155879522} H36 66 1
1 {} {0.536166326962 0.415027934909 0.577925467967} H37 67 1
1 {} {0.556132549348 0.296236140362 0.583452104888} H38 68 1
1 {} {0.615134761368 0.432978794106 0.673658659946} H39 69 1
1 {} {0.63556238829 0.355278540855 0.671785076673} H40 70 1
1 {} {0.638123060518 0.26808647208 0.295225034982} H41 71 1
1 {} {0.623059574458 0.219258863141 0.380723204491} 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
@end
@data
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@Columns Subset
Color string {{#65d9f0}}
Criteria string {{}}
DisplayLine int 0
IeqJ int 1
IgtJ int 0
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Length int 1
Name string {{}}
Table string {{}}
Type string atom
UseColor int 0
@end
@data
@end