mirror of https://github.com/abinit/abinit.git
435 lines
28 KiB
Plaintext
435 lines
28 KiB
Plaintext
Helium, fhi98PP : TM-type, LDA, l=0 local
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2.000 2.000 000211 zatom,zion,pspdat
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6 1 0 0 415 0 pspcod,pspxc,lmax,lloc,mmax,r2well
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4--- These three lines are available for giving more information, later
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5 rs=3.0
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6
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7-Here follows the cpi file from the fhi98pp code-
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0.20000000000000E+01 1
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0.0000 0.0000 0.0000 0.0000
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0.0000 .00e+00 .00e+00
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0.0000 .00e+00 .00e+00
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0.0000 .00e+00 .00e+00
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0.0000 .00e+00 .00e+00
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0.0000 .00e+00 .00e+00
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0.0000 .00e+00 .00e+00
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0.0000 .00e+00 .00e+00
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0.0000 .00e+00 .00e+00
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0.0000 .00e+00 .00e+00
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415 0.10247000000000E+01
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1 0.31250000000000E-02 0.51702789663275E-02 -.37877597217541E+01
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2 0.32021875000000E-02 0.52979848567958E-02 -.37877608756399E+01
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3 0.32812815312500E-02 0.54288450827587E-02 -.37877619790283E+01
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4 0.33623291850719E-02 0.55629375563028E-02 -.37877630320023E+01
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5 0.34453787159432E-02 0.57003420661984E-02 -.37877640345857E+01
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6 0.35304795702269E-02 0.58411403111059E-02 -.37877649867426E+01
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7 0.36176824156116E-02 0.59854161312584E-02 -.37877658883751E+01
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8 0.37070391712772E-02 0.61332554067907E-02 -.37877667393221E+01
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9 0.37986030388077E-02 0.62847461430494E-02 -.37877675393574E+01
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10 0.38924285338663E-02 0.64399785182539E-02 -.37877682881879E+01
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11 0.39885715186527E-02 0.65990449370442E-02 -.37877689854514E+01
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12 0.40870892351635E-02 0.67620400854036E-02 -.37877696307146E+01
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13 0.41880403392720E-02 0.69290609869282E-02 -.37877702234710E+01
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14 0.42914849356520E-02 0.71002070604796E-02 -.37877707631380E+01
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15 0.43974846135626E-02 0.72755801792561E-02 -.37877712490548E+01
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16 0.45061024835176E-02 0.74552847313150E-02 -.37877716804794E+01
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17 0.46174032148605E-02 0.76394276815828E-02 -.37877720565857E+01
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18 0.47314530742676E-02 0.78281186353887E-02 -.37877723764607E+01
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19 0.48483199652020E-02 0.80214699035585E-02 -.37877726391009E+01
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20 0.49680734683425E-02 0.82195965691074E-02 -.37877728434090E+01
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21 0.50907848830105E-02 0.84226165555695E-02 -.37877729881903E+01
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22 0.52165272696209E-02 0.86306506970044E-02 -.37877730721488E+01
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23 0.53453754931805E-02 0.88438228097211E-02 -.37877730938831E+01
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24 0.54774062678621E-02 0.90622597657609E-02 -.37877730518823E+01
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25 0.56126982026783E-02 0.92860915681822E-02 -.37877729445211E+01
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26 0.57513318482844E-02 0.95154514281894E-02 -.37877727700555E+01
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27 0.58933897449371E-02 0.97504758441517E-02 -.37877725266172E+01
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28 0.60389564716370E-02 0.99913046825572E-02 -.37877722122088E+01
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29 0.61881186964864E-02 0.10238081260947E-01 -.37877718246980E+01
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30 0.63409652282896E-02 0.10490952432880E-01 -.37877713618114E+01
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31 0.64975870694284E-02 0.10750068674975E-01 -.37877708211287E+01
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32 0.66580774700433E-02 0.11015584176076E-01 -.37877702000761E+01
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33 0.68225319835533E-02 0.11287656928604E-01 -.37877694959192E+01
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34 0.69910485235471E-02 0.11566448822130E-01 -.37877687057556E+01
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35 0.71637274220787E-02 0.11852125739239E-01 -.37877678265077E+01
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36 0.73406714894041E-02 0.12144857653721E-01 -.37877668549145E+01
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37 0.75219860751924E-02 0.12444818731170E-01 -.37877657875227E+01
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38 0.77077791312496E-02 0.12752187432017E-01 -.37877646206785E+01
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39 0.78981612757915E-02 0.13067146617078E-01 -.37877633505175E+01
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40 0.80932458593035E-02 0.13389883655672E-01 -.37877619729556E+01
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41 0.82931490320283E-02 0.13720590536356E-01 -.37877604836778E+01
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42 0.84979898131194E-02 0.14059463980354E-01 -.37877588781281E+01
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43 0.87078901615035E-02 0.14406705557741E-01 -.37877571514972E+01
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44 0.89229750484926E-02 0.14762521806430E-01 -.37877552987114E+01
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45 0.91433725321904E-02 0.15127124354054E-01 -.37877533144189E+01
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46 0.93692138337355E-02 0.15500730042783E-01 -.37877511929774E+01
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47 0.96006334154287E-02 0.15883561057165E-01 -.37877489284395E+01
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48 0.98377690607898E-02 0.16275845055046E-01 -.37877465145379E+01
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49 0.10080761956591E-01 0.16677815301649E-01 -.37877439446707E+01
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50 0.10329756776919E-01 0.17089710806877E-01 -.37877412118841E+01
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51 0.10584901769309E-01 0.17511776465917E-01 -.37877383088561E+01
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52 0.10846348843011E-01 0.17944263203222E-01 -.37877352278781E+01
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53 0.11114253659433E-01 0.18387428119943E-01 -.37877319608363E+01
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54 0.11388775724821E-01 0.18841534644885E-01 -.37877284991917E+01
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55 0.11670078485224E-01 0.19306852689075E-01 -.37877248339592E+01
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56 0.11958329423809E-01 0.19783658804013E-01 -.37877209556858E+01
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57 0.12253700160578E-01 0.20272236343697E-01 -.37877168544277E+01
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58 0.12556366554544E-01 0.20772875630487E-01 -.37877125197260E+01
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59 0.12866508808441E-01 0.21285874124917E-01 -.37877079405811E+01
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60 0.13184311576010E-01 0.21811536599511E-01 -.37877031054265E+01
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61 0.13509964071937E-01 0.22350175316712E-01 -.37876980021003E+01
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62 0.13843660184514E-01 0.22902110211004E-01 -.37876926178161E+01
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63 0.14185598591071E-01 0.23467669075306E-01 -.37876869391316E+01
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64 0.14535982876271E-01 0.24047187751739E-01 -.37876809519167E+01
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65 0.14895021653315E-01 0.24641010326855E-01 -.37876746413187E+01
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66 0.15262928688152E-01 0.25249489331406E-01 -.37876679917271E+01
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67 0.15639923026749E-01 0.25872985944763E-01 -.37876609867351E+01
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68 0.16026229125510E-01 0.26511870204069E-01 -.37876536091009E+01
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69 0.16422076984910E-01 0.27166521218206E-01 -.37876458407054E+01
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70 0.16827702286437E-01 0.27837327386700E-01 -.37876376625085E+01
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71 0.17243346532912E-01 0.28524686623625E-01 -.37876290545039E+01
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72 0.17669257192275E-01 0.29229006586626E-01 -.37876199956700E+01
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73 0.18105687844924E-01 0.29950704911133E-01 -.37876104639197E+01
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74 0.18552898334694E-01 0.30690209449879E-01 -.37876004360470E+01
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75 0.19011154923561E-01 0.31447958517806E-01 -.37875898876712E+01
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76 0.19480730450173E-01 0.32224401142452E-01 -.37875787931779E+01
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77 0.19961904492292E-01 0.33019997319914E-01 -.37875671256574E+01
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78 0.20454963533251E-01 0.33835218276479E-01 -.37875548568399E+01
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79 0.20960201132523E-01 0.34670546736007E-01 -.37875419570272E+01
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80 0.21477918100496E-01 0.35526477193169E-01 -.37875283950210E+01
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81 0.22008422677578E-01 0.36403516192607E-01 -.37875141380478E+01
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82 0.22552030717714E-01 0.37302182614118E-01 -.37874991516800E+01
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83 0.23109065876442E-01 0.38223007963933E-01 -.37874833997524E+01
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84 0.23679859803590E-01 0.39166536672180E-01 -.37874668442752E+01
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85 0.24264752340739E-01 0.40133326396593E-01 -.37874494453422E+01
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86 0.24864091723555E-01 0.41123948332549E-01 -.37874311610342E+01
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87 0.25478234789127E-01 0.42138987529500E-01 -.37874119473181E+01
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88 0.26107547188418E-01 0.43179043213857E-01 -.37873917579400E+01
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89 0.26752403603972E-01 0.44244729118381E-01 -.37873705443134E+01
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90 0.27413187972990E-01 0.45336673818138E-01 -.37873482554020E+01
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91 0.28090293715923E-01 0.46455521073059E-01 -.37873248375954E+01
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92 0.28784123970707E-01 0.47601930177126E-01 -.37873002345797E+01
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93 0.29495091832783E-01 0.48776576314237E-01 -.37872743872006E+01
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94 0.30223620601053E-01 0.49980150920734E-01 -.37872472333203E+01
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95 0.30970144029899E-01 0.51213362054624E-01 -.37872187076659E+01
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96 0.31735106587437E-01 0.52476934771476E-01 -.37871887416712E+01
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97 0.32518963720147E-01 0.53771611506971E-01 -.37871572633098E+01
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98 0.33322182124035E-01 0.55098152466080E-01 -.37871241969197E+01
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99 0.34145240022498E-01 0.56457336018805E-01 -.37870894630186E+01
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100 0.34988627451054E-01 0.57849959102431E-01 -.37870529781104E+01
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101 0.35852846549095E-01 0.59276837630193E-01 -.37870146544809E+01
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102 0.36738411858858E-01 0.60738806906251E-01 -.37869743999833E+01
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103 0.37645850631771E-01 0.62236722046842E-01 -.37869321178129E+01
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104 0.38575703142376E-01 0.63771458407458E-01 -.37868877062693E+01
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105 0.39528523009993E-01 0.65343912015860E-01 -.37868410585071E+01
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106 0.40504877528340E-01 0.66955000010728E-01 -.37867920622731E+01
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107 0.41505348003290E-01 0.68605661085684E-01 -.37867405996298E+01
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108 0.42530530098971E-01 0.70296855938429E-01 -.37866865466649E+01
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109 0.43581034192415E-01 0.72029567724664E-01 -.37866297731851E+01
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110 0.44657485736968E-01 0.73804802516444E-01 -.37865701423940E+01
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111 0.45760525634671E-01 0.75623589764555E-01 -.37865075105531E+01
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112 0.46890810617848E-01 0.77486982764468E-01 -.37864417266247E+01
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113 0.48049013640108E-01 0.79396059125369E-01 -.37863726318968E+01
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114 0.49235824277019E-01 0.81351921241691E-01 -.37863000595864E+01
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115 0.50451949136661E-01 0.83355696766545E-01 -.37862238344240E+01
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116 0.51698112280337E-01 0.85408539086338E-01 -.37861437722138E+01
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117 0.52975055653661E-01 0.87511627795837E-01 -.37860596793719E+01
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118 0.54283539528307E-01 0.89666169172829E-01 -.37859713524393E+01
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119 0.55624342954656E-01 0.91873396651445E-01 -.37858785775685E+01
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120 0.56998264225636E-01 0.94134571293156E-01 -.37857811299828E+01
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121 0.58406121352009E-01 0.96450982254295E-01 -.37856787734061E+01
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122 0.59848752549404E-01 0.98823947248918E-01 -.37855712594623E+01
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123 0.61327016737374E-01 0.10125481300563E+00 -.37854583270409E+01
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124 0.62841794050787E-01 0.10374495571698E+00 -.37853397016297E+01
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125 0.64393986363841E-01 0.10629578147970E+00 -.37852150946090E+01
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126 0.65984517827028E-01 0.10890872672425E+00 -.37850842025084E+01
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127 0.67614335417356E-01 0.11158525863160E+00 -.37849467062216E+01
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128 0.69284409502165E-01 0.11432687553524E+00 -.37848022701786E+01
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129 0.70995734416868E-01 0.11713510730618E+00 -.37846505414706E+01
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132 0.76387529550543E-01 0.12597527111638E+00 -.37841477904335E+01
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139 0.90614900557106E-01 0.14924101863777E+00 -.37826401046712E+01
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140 0.92853088600866E-01 0.15289231738825E+00 -.37823788672395E+01
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141 0.95146559889307E-01 0.15663115380197E+00 -.37821043546704E+01
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142 0.97496679918573E-01 0.16045948954425E+00 -.37818158820587E+01
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143 0.99904847912562E-01 0.16437931959615E+00 -.37815127280980E+01
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145 0.10490109834811E+00 0.17250160715026E+00 -.37808592965486E+01
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146 0.10749215547730E+00 0.17670821788818E+00 -.37805073753742E+01
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147 0.11014721171759E+00 0.18101462827961E+00 -.37801374809511E+01
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148 0.11286784784702E+00 0.18542299317743E+00 -.37797486767955E+01
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149 0.11565568368884E+00 0.18993549729123E+00 -.37793399757621E+01
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150 0.11851237907595E+00 0.19455435417492E+00 -.37789103371243E+01
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151 0.12143963483913E+00 0.19928180505982E+00 -.37784586634706E+01
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152 0.12443919381966E+00 0.20412011751983E+00 -.37779837974028E+01
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153 0.12751284190700E+00 0.20907158395461E+00 -.37774845180231E+01
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154 0.13066240910210E+00 0.21413851987534E+00 -.37769595371943E+01
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155 0.13388977060693E+00 0.21932326197691E+00 -.37764074955564E+01
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158 0.14405807465416E+00 0.23560796295763E+00 -.37745742527601E+01
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162 0.15882707976742E+00 0.25911464070123E+00 -.37716542616962E+01
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164 0.16677003632103E+00 0.27168001498115E+00 -.37699558560681E+01
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165 0.17088925621816E+00 0.27817409455838E+00 -.37690393402900E+01
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166 0.17511022084674E+00 0.28481225709402E+00 -.37680746669625E+01
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167 0.17943544330166E+00 0.29159683707685E+00 -.37670591940412E+01
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168 0.18386749875121E+00 0.29853013566961E+00 -.37659901240472E+01
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169 0.18840902597036E+00 0.30561441324076E+00 -.37648644940084E+01
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170 0.19306272891183E+00 0.31285188124259E+00 -.37636791646799E+01
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171 0.19783137831595E+00 0.32024469338870E+00 -.37624308089875E+01
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172 0.20271781336036E+00 0.32779493608089E+00 -.37611158996344E+01
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173 0.20772494335036E+00 0.33550461803287E+00 -.37597306958058E+01
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174 0.21285574945111E+00 0.34337565903462E+00 -.37582712289016E+01
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175 0.21811328646256E+00 0.35140987779863E+00 -.37567332872217E+01
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177 0.22902115154874E+00 0.36797453822425E+00 -.37534038173571E+01
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178 0.23467797399200E+00 0.37650798841581E+00 -.37516024961064E+01
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179 0.24047451994960E+00 0.38521060165169E+00 -.37497030745979E+01
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180 0.24641424059236E+00 0.39408347226801E+00 -.37476998532056E+01
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181 0.25250067233499E+00 0.40312749759834E+00 -.37455867703147E+01
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182 0.25873743894166E+00 0.41234335746256E+00 -.37433573770262E+01
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183 0.26512825368352E+00 0.42173149214646E+00 -.37410048099686E+01
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184 0.27167692154950E+00 0.43129207878415E+00 -.37385217620760E+01
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185 0.27838734151178E+00 0.44102500605253E+00 -.37359004511799E+01
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186 0.28526350884712E+00 0.45092984708525E+00 -.37331325862559E+01
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187 0.29230951751564E+00 0.46100583051142E+00 -.37302093311543E+01
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188 0.29952956259828E+00 0.47125180952367E+00 -.37271212656350E+01
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189 0.30692794279445E+00 0.48166622887973E+00 -.37238583435166E+01
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