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# Spline-based MEAM+SW potential for Si (F.H. Stillinger and T.A. Weber, Phys. Rev. B 31, 5262 (1985) with Balamane parameters: Balamane et al., Phys Rev B 46, 2250 (1992)).
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37
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-5.511362311759948+02 0.000000000000000000e+00
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1 0 1 0
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9.2969999999999997E-01 1.1344841447915871E+02 2.9969523122045521E+03
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1.0086299999999999E+00 7.8058660789969480E+01 1.8181346482323115E+03
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1.0875599999999999E+00 5.4528783551335621E+01 1.1526420102523937E+03
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1.1664900000000000E+00 3.8453946301886148E+01 7.5117460551662782E+02
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1.2454200000000000E+00 2.7218798665556559E+01 5.0371807539262198E+02
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1.3243499999999999E+00 1.9214709436116909E+01 3.4575436122581237E+02
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1.4032800000000001E+00 1.3421453565468218E+01 2.4249681894132672E+02
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1.4822100000000000E+00 9.1743651529128805E+00 1.7335736748964734E+02
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1.5611400000000000E+00 6.0300234346856341E+00 1.2611844378601081E+02
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1.6400700000000001E+00 3.6863000520052829E+00 9.3236674239201903E+01
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1.7190000000000001E+00 1.9334153529591012E+00 6.9965911490882263E+01
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1.7979300000000000E+00 6.2321641087845203E-01 5.3246073614203056E+01
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1.8768600000000000E+00 -3.5054866794447204E-01 4.1066011201570134E+01
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1.9557900000000001E+00 -1.0651597484079502E+00 3.2078604291444051E+01
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2.0347200000000001E+00 -1.5775611101272553E+00 2.5365806461315891E+01
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2.1136499999999998E+00 -1.9302337489786572E+00 2.0291366238338298E+01
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2.1925800000000000E+00 -2.1552567342768376E+00 1.6406881909823309E+01
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2.2715100000000001E+00 -2.2771642132926129E+00 1.3390658233243219E+01
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2.3504399999999999E+00 -2.3149916575860101E+00 1.1007157733275234E+01
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2.4293700000000000E+00 -2.2837717434388867E+00 9.0795574997194297E+00
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2.5083000000000002E+00 -2.1956556575288526E+00 7.4707679413044996E+00
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2.5872299999999999E+00 -2.0607810950175027E+00 6.0700097248390419E+00
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2.6661600000000005E+00 -1.8879724089246146E+00 4.7831826476280881E+00
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2.7450900000000003E+00 -1.6853338654194836E+00 3.5261083897903154E+00
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2.8240200000000000E+00 -1.4607782034321399E+00 2.2205497568096040E+00
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2.9029500000000001E+00 -1.2225142724550748E+00 7.9399457095851378E-01
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2.9818800000000003E+00 -9.7949224004231161E-01 -8.1404632171411095E-01
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3.0608100000000000E+00 -7.4176118384140188E-01 -2.6334975735944468E+00
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3.1397400000000002E+00 -5.2061287798575129E-01 -4.6226507123887473E+00
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3.2186700000000004E+00 -3.2824096247811441E-01 -6.5901642869736996E+00
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3.2976000000000001E+00 -1.7642337532042912E-01 -8.0741756336241099E+00
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3.3765300000000003E+00 -7.3542878317582147E-02 -8.2439739230498574E+00
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3.4554600000000000E+00 -1.9673966331692831E-02 -6.1525147037485226E+00
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3.5343900000000001E+00 -2.1704599173966036E-03 -2.1691395262179993E+00
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3.6133200000000003E+00 -2.6193244410140271E-05 3.6736772412849859E-02
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3.6922500000000000E+00 -4.5383818847127339E-11 -1.7703749956782065E-02
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3.7711800000000002E+00 0.0000000000000000E+00 8.8518531240313666E-03
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57
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-0.49923208748886705e+00 0.000000000000000000e+00
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1 0 1 0
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5.0000000000000000E-01 2.1248357903783570E+00 -1.8792355841560754E-01
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5.5841392857142857E-01 2.0953499591685811E+00 -1.9338963212211388E-01
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6.1682785714285715E-01 2.0652041657567453E+00 -1.9899743927776628E-01
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6.7524178571428572E-01 2.0343792776732599E+00 -2.0474272916775860E-01
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7.3365571428571430E-01 2.0028556943013616E+00 -2.1061954607351535E-01
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7.9206964285714287E-01 1.9706133674690898E+00 -2.1661975459008181E-01
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8.5048357142857145E-01 1.9376318294244850E+00 -2.2273266038305906E-01
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9.0889750000000002E-01 1.9038902296082747E+00 -2.2894451499301050E-01
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9.6731142857142860E-01 1.8693673818908212E+00 -2.3523794500085868E-01
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1.0257253571428571E+00 1.8340418242382477E+00 -2.4159127544611186E-01
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1.0841392857142857E+00 1.7978918931248271E+00 -2.4797773262054371E-01
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1.1425532142857144E+00 1.7608958154250203E+00 -2.5436450308157177E-01
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1.2009671428571429E+00 1.7230318210107811E+00 -2.6071162286607907E-01
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1.2593810714285714E+00 1.6842782798620684E+00 -2.6697066573152328E-01
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1.3177950000000000E+00 1.6446138681874769E+00 -2.7308319359234989E-01
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1.3762089285714287E+00 1.6040177688671471E+00 -2.7897892561801502E-01
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1.4346228571428572E+00 1.5624699124945425E+00 -2.8457357462663457E-01
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1.4930367857142857E+00 1.5199512664340811E+00 -2.8976629036548640E-01
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1.5514507142857143E+00 1.4764441806588724E+00 -2.9443663890805338E-01
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1.6098646428571430E+00 1.4319328007223098E+00 -2.9844103572059899E-01
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1.6682785714285715E+00 1.3864035600887912E+00 -3.0160853703989698E-01
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1.7266925000000000E+00 1.3398457662462180E+00 -3.0373588046676120E-01
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1.7851064285714286E+00 1.2922522975926853E+00 -3.0458165170399143E-01
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1.8435203571428571E+00 1.2436204310788261E+00 -3.0385944154715211E-01
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1.9019342857142858E+00 1.1939528240381099E+00 -3.0122984775083939E-01
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1.9603482142857145E+00 1.1432586775803013E+00 -2.9629117393745341E-01
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2.0187621428571427E+00 1.0915551133631050E+00 -2.8856868845096889E-01
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2.0771760714285716E+00 1.0388688004517532E+00 -2.7750233948480063E-01
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2.1355900000000001E+00 9.8523787420304121E-01 -2.6243289445416867E-01
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2.1940039285714290E+00 9.3071419441116621E-01 -2.4258660504454077E-01
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2.2524178571428575E+00 8.7536599485107802E-01 -2.1705873208824045E-01
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2.3108317857142859E+00 8.1928098002428229E-01 -1.8479665340676607E-01
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2.3692457142857144E+00 7.6256992597500761E-01 -1.4458391087834019E-01
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2.4276596428571429E+00 7.0537083826503466E-01 -9.5027563690241956E-02
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2.4860735714285713E+00 6.4785370801045505E-01 -3.4552803836757448E-02
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2.5444875000000002E+00 5.9022588070105853E-01 3.8588744047118095E-02
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2.6029014285714287E+00 5.3273800368162361E-01 1.2628683952836914E-01
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2.6613153571428572E+00 4.7569043343919187E-01 2.3050066224255655E-01
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2.7197292857142861E+00 4.1943984330528239E-01 3.5312273757714652E-01
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2.7781432142857145E+00 3.6440554652958418E-01 4.9574229619218857E-01
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2.8365571428571430E+00 3.1107469705250868E-01 6.5925494420344066E-01
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2.8949710714285715E+00 2.6000499387727466E-01 8.4324440251381505E-01
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2.9533849999999999E+00 2.1182272446314326E-01 1.0450396781610605E+00
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3.0117989285714288E+00 1.6721286803512381E-01 1.2583386520356470E+00
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3.0702128571428573E+00 1.2689651643760388E-01 1.4713175544726071E+00
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3.1286267857142858E+00 9.1589196757816196E-02 1.6642879586731718E+00
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3.1870407142857142E+00 6.1932371543601331E-02 1.8073771178517044E+00
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3.2454546428571431E+00 3.8391025890878415E-02 1.8596812717383229E+00
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3.3038685714285716E+00 2.1116392524148455E-02 1.7733035758091729E+00
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3.3622825000000001E+00 9.7911894065114777E-03 1.5086005152081607E+00
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3.4206964285714290E+00 3.5139028694547831E-03 1.0685661003640414E+00
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3.4791103571428574E+00 8.3700060846493356E-04 5.4806165113128147E-01
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3.5375242857142859E+00 9.7303800944243817E-05 1.4557520602697366E-01
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3.5959382142857144E+00 2.6944483185632457E-06 3.9612506737722484E-03
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3.6543521428571433E+00 2.0660934610677400E-09 2.0686920085809374E-04
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3.7127660714285713E+00 9.3151591463459572E-19 -5.8067478825730054E-05
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3.7711800000000002E+00 0.0000000000000000E+00 2.9033739413684016E-05
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9
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-3.0866666653968253e+00 3.0866666653968253e+00
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1 1 1 1
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-1.0000000000000000E+00 1.0288888884656087E+00 4.6299999980951920E+00
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-8.3333333333333337E-01 5.7874999976190478E-01 4.6299999980952746E+00
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-6.6666666666666674E-01 2.5722222211640228E-01 4.6299999980952196E+00
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-5.0000000000000000E-01 6.4305555529100542E-02 4.6299999980952418E+00
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-3.3333333333333337E-01 0.0000000000000000E+00 4.6299999980952373E+00
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-1.6666666666666674E-01 6.4305555529100458E-02 4.6299999980952382E+00
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0.0000000000000000E+00 2.5722222211640211E-01 4.6299999980952462E+00
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1.6666666666666652E-01 5.7874999976190444E-01 4.6299999980952080E+00
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3.3333333333333326E-01 1.0288888884656080E+00 4.6299999980952853E+00
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2
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0.000000000000000000e+00 0.000000000000000000e+00
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1 0 0 0
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2.000000000000000000e+00 0.000000000000000000e+00 0.000000000000000000e+00
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4.400000000000000000e+00 0.000000000000000000e+00 0.000000000000000000e+00
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2
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0.000000000000000000e+00 0.000000000000000000e+00
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1 0 0 0
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-5.500000000000000000e+01 0.000000000000000000e+00 0.000000000000000000e+00
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0.000000000000000000e+01 0.000000000000000000e+00 0.000000000000000000e+00
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2
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0.000000000000000000e+00 0.000000000000000000e+00
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1 0 0 0
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2.000000000000000000e+00 0.000000000000000000e+00 0.000000000000000000e+00
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4.400000000000000000e+00 0.000000000000000000e+00 0.000000000000000000e+00
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2
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0.000000000000000000e+00 0.000000000000000000e+00
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1 0 0 0
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-1.000000000000000000e+00 0.000000000000000000e+00 0.000000000000000000e+00
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9.300000000000000000e-01 0.000000000000000000e+00 0.000000000000000000e+00
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@ -0,0 +1,72 @@
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# Spline-based MEAM+SW potential for Ti (R.G. Hennig et al., Phys. Rev. B 78, 054121 (2008)).
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13
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-20.0 0.0
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1 0 1 0
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1.742692837163632546e+00 3.744277175966389349e+00 0.0e+00
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2.055801767399996649e+00 9.108397309055012991e-01 1.087025233010940539e+01
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2.368910697636360752e+00 3.880458966341450711e-01 -1.553224188359566327e+00
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2.682019627872724410e+00 -1.884090653346989427e-02 2.436300413714785229e+00
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2.995128558109088512e+00 -2.480989296390785637e-01 2.679127139950259640e+00
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3.308237488345452615e+00 -2.644895502965277645e-01 -1.250563846088559861e-01
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3.621346418581816273e+00 -2.271961892825972718e-01 1.106625553693794339e+00
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3.934455348818180376e+00 -1.292930901760148965e-01 -5.920536767960294933e-01
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4.247564279054544478e+00 -5.968536693320936753e-02 -4.701234146338039155e-01
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4.560673209290908581e+00 -3.110002556084055444e-02 -3.807399733552661869e-02
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4.873782139527271795e+00 -1.384736320244591042e-02 -7.115479604519592272e-02
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5.186891069763635898e+00 -3.203412727856397215e-03 -8.176829245009833991e-02
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5.500000000000000000e+00 0.000000000000000000e+00 -5.714229647754404118e-02
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2
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0.000000000000000000e+00 0.000000000000000000e+00
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1 0 0 0
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2.055801767399996649e+00 0.000000000000000000e+00 0.000000000000000000e+00
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4.410000000000000142e+00 0.000000000000000000e+00 0.000000000000000000e+00
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2
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0.000000000000000000e+00 0.000000000000000000e+00
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1 0 0 0
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-1.000000000000000000e+00 0.000000000000000000e+00 0.000000000000000000e+00
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9.284366193603559303e-01 0.000000000000000000e+00 0.000000000000000000e+00
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11
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-1.000000000000000000e+00 0.000000000000000000e+00
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1 0 0 0
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2.055801767399996649e+00 1.747527966078008976e+00 -5.258697870855910423e+02
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2.291221590659997087e+00 -5.867796394513962177e+00 2.527963170143783884e+02
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2.526641413919997525e+00 -8.337628873718182732e+00 7.173183889436359095e+01
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2.762061237179997519e+00 -5.839871284245343297e+00 -1.935877422943027337e+00
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2.997481060439997957e+00 -3.114064823053663389e+00 -3.929991928613325314e+01
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3.232900883699998396e+00 -1.725724506500649014e+00 1.434241360892369954e+01
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3.468320706959998834e+00 -4.428977016930342181e-01 -2.949255346943084177e+01
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3.703740530219999272e+00 -1.466643003340316054e-01 -3.180105342079309949e+00
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3.939160353479999266e+00 -2.095507944774975262e-01 3.334908384292152750e+00
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4.174580176740000148e+00 -1.442384563223014227e-01 3.719186918672943154e+00
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4.410000000000000142e+00 0.000000000000000000e+00 -9.667170204974903314e+00
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4
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7.769349460453946719e-03 1.051977061603435737e-01
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1 1 1 1
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-5.514233164927543385e+01 -2.974556800785587707e-01 1.528706039584923782e-03
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-4.474098990370920603e+01 -1.544945872174040002e-01 3.893372250824005966e-04
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-3.433964815814297822e+01 5.098657168053199323e-02 3.812492703804592413e-04
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-2.393830641257674685e+01 5.734269470406565539e-01 1.566392648865140222e-02
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10
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2.773275116566607856e+00 0.000000000000000000e+00
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1 0 1 0
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2.055801767399996649e+00 -1.485215264177146000e-01 7.220108674930609993e+01
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2.317379348799997185e+00 1.684530491819494546e+00 -4.727446892749223650e+01
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2.578956930199997277e+00 2.011336597660079661e+00 -1.518595783989647252e+01
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2.840534511599997813e+00 1.144409274729116577e+00 3.339782043718398263e+00
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3.102112092999998350e+00 2.861606802608402389e-01 2.587867610190767831e+00
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3.363689674399998442e+00 -3.459281125712435068e-01 6.140706938696685491e+00
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3.625267255799998978e+00 -6.257480601030769307e-01 3.739769675678216831e+00
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3.886844837199999514e+00 -6.119510825772711549e-01 4.647490848815326814e+00
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4.148422418600000050e+00 -3.112059650865105498e-01 2.832757465268814556e+00
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4.410000000000000142e+00 0.000000000000000000e+00 -1.506120868737344587e+01
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8
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||||
8.336422748105723812e+00 -6.040245747365641193e+01
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1 1 1 1
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-1.000000000000001998e+00 7.651409192994791664e-02 -1.106523212957412881e+02
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-7.245090543770936753e-01 1.415582454149486025e-01 4.488534055085228403e+01
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-4.490181087541854632e-01 7.578869734074348274e-01 -2.530651153464005532e+01
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-1.735271631312771679e-01 6.301157037831857100e-01 -2.485101449562865383e+00
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1.019637824916310997e-01 9.049597305054708773e-02 2.687693869168511718e+00
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3.774547281145393951e-01 -3.574158665670761348e-01 -1.015585700534352709e+00
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6.529456737374476072e-01 -6.529321764728414079e-01 1.342247859683878808e+01
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9.284366193603559303e-01 -6.009121906529053980e+00 -4.527525426982541035e+02
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Reference in New Issue