iterations/neb0_image03_iter58.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 {} {0.208127766963 0.528144269297 0.313725626969} C1 1 1
14 {} {0.261949526193 0.490595027736 0.272167157688} Si1 2 1
14 {} {0.161417576003 0.536580709155 0.233154568222} Si2 3 1
8 {} {0.273933563952 0.521365158665 0.172841978553} O1 4 1
8 {} {0.301902435182 0.511759101882 0.342198190376} O2 5 1
6 {} {0.259523553824 0.397384697102 0.266263171005} C2 6 1
6 {} {0.129536497257 0.457190095675 0.215295145297} C3 7 1
8 {} {0.185707180748 0.562798422271 0.138836818288} O3 8 1
8 {} {0.12627558651 0.59759840976 0.261696685795} O4 9 1
14 {} {0.353344388687 0.540578788393 0.348808883729} Si3 10 1
7 {} {0.387802397646 0.477598436489 0.390343841355} N1 11 1
14 {} {0.441590336247 0.475087029488 0.346973119568} Si4 12 1
14 {} {0.367622166282 0.423364673595 0.472798973228} Si5 13 1
7 {} {0.338248578377 0.460540311231 0.558554330537} N2 14 1
7 {} {0.461959664288 0.555831081848 0.349868461606} N3 15 1
1 {} {0.196477682973 0.499981165521 0.372546326597} H1 16 1
1 {} {0.216085780297 0.579066590455 0.337451546198} H2 17 1
1 {} {0.248905520548 0.544010200247 0.143308839275} H3 18 1
1 {} {0.254135107914 0.374090602399 0.331861730966} H4 19 1
1 {} {0.291164643846 0.378126901078 0.239414925354} H5 20 1
1 {} {0.232731305883 0.380893495809 0.22117627147} H6 21 1
1 {} {0.103152452505 0.463863678629 0.16515351404} H7 22 1
1 {} {0.113757868407 0.439901704512 0.277437720013} H8 23 1
1 {} {0.151559433208 0.416864182458 0.191873348458} H9 24 1
1 {} {0.166953811637 0.58597228139 0.0960974239871} H10 25 1
1 {} {0.0977227596961 0.58467978908 0.286621634944} H11 26 1
1 {} {0.369952569883 0.561315390793 0.259818985525} H12 27 1
1 {} {0.351906259305 0.599232444872 0.410683574337} H13 28 1
1 {} {0.466353132366 0.424025872076 0.399675480623} H14 29 1
1 {} {0.443529104896 0.455950261124 0.250666273766} H15 30 1
1 {} {0.336212508604 0.373865822203 0.432460691879} H16 31 1
1 {} {0.407179436098 0.388749844865 0.511988426466} H17 32 1
1 {} {0.306617712627 0.477035323004 0.54668615616} H18 33 1
1 {} {0.353879925549 0.491756091915 0.601819616382} H19 34 1
1 {} {0.487162372732 0.569032563504 0.307987300603} H20 35 1
1 {} {0.466071832365 0.578606002031 0.409894697558} H21 36 1
6 {} {0.653514292484 0.638440257504 0.498318899379} C4 37 1
14 {} {0.613820540142 0.574613442529 0.452086062019} Si6 38 1
14 {} {0.650501154972 0.724936475469 0.453165051216} Si7 39 1
8 {} {0.60894164455 0.583068281738 0.342848493582} O5 40 1
8 {} {0.633981803746 0.49980175817 0.475236182628} O6 41 1
6 {} {0.557565753943 0.57982840802 0.504124783262} C5 42 1
6 {} {0.602569320033 0.775047923417 0.497643474572} C6 43 1
8 {} {0.647204608552 0.713322680407 0.342719666864} O7 44 1
8 {} {0.697867877438 0.766960396273 0.469281747337} O8 45 1
14 {} {0.643464569743 0.421439795626 0.44737376784} Si8 46 1
7 {} {0.597974339318 0.369517561272 0.465626141026} N4 47 1
14 {} {0.578147192387 0.320192484408 0.376182378702} Si9 48 1
14 {} {0.572755653285 0.365052687512 0.57082382473} Si10 49 1
7 {} {0.608172344625 0.38476414396 0.657224385073} N5 50 1
7 {} {0.612467172395 0.256814720833 0.338106057356} N6 51 1
1 {} {0.649019769845 0.63970640179 0.571315045178} H22 52 1
1 {} {0.687756280716 0.620483033429 0.485859791239} H23 53 1
1 {} {0.622344669241 0.623845371226 0.319206850297} H24 54 1
1 {} {0.557663983364 0.571856962717 0.576716407636} H25 55 1
1 {} {0.53678225574 0.540706393703 0.473496439466} H26 56 1
1 {} {0.541889395873 0.628629120385 0.490517093664} H27 57 1
1 {} {0.601600117104 0.825547494484 0.468503421494} H28 58 1
1 {} {0.604745413104 0.780682093151 0.570593943175} H29 59 1
1 {} {0.570423691275 0.750898512975 0.483085131734} H30 60 1
1 {} {0.654018180644 0.750923423292 0.304458054449} H31 61 1
1 {} {0.69792472623 0.801854881312 0.514468663244} H32 62 1
1 {} {0.654599339637 0.416290435699 0.350833292985} H33 63 1
1 {} {0.682588538627 0.400998223069 0.502495873793} H34 64 1
1 {} {0.536322304001 0.288832804031 0.410292094821} H35 65 1
1 {} {0.569948675903 0.363329584207 0.297709606445} H36 66 1
1 {} {0.535257926044 0.413920340168 0.579434370026} H37 67 1
1 {} {0.556370965944 0.29545039695 0.583885896589} H38 68 1
1 {} {0.61435306313 0.434138921585 0.673788201031} H39 69 1
1 {} {0.635865678417 0.354920236991 0.672353491033} H40 70 1
1 {} {0.637003882282 0.268290711876 0.29372478642} H41 71 1
1 {} {0.621798436323 0.218759913541 0.378157269346} 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
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@data
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Color string {{#65d9f0}}
Criteria string {{}}
DisplayLine int 0
IeqJ int 1
IgtJ int 0
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Name string {{}}
Table string {{}}
Type string atom
UseColor int 0
@end
@data
@end