mirror of https://github.com/QMCPACK/qmcpack.git
6699 lines
489 KiB
XML
6699 lines
489 KiB
XML
<?xml version="1.0" encoding="UTF-8"?>
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<pseudo version="0.5">
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<header symbol="Li" atomic-number="3" zval="3" relativistic="no"
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polarized="no" creator="ppconvert" flavor="Troullier-Martins"
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core-corrections="no" xc-functional-type="GGA"
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xc-functional-parametrization="Perdew-Burke-Ernzerhof"/>
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<grid type="linear" units="bohr" ri="0" rf="1.00000000000000e+01"
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npts="10001"/>
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<semilocal units="hartree" format="r*V" npots-down="1" npots-up="0"
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l-local="0">
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<vps principal-n="-1" l="s" spin="-1" cutoff="7.02434e-05" occupation="0">
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<radfunc>
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<grid type="linear" units="bohr" ri="0" rf="10" npts="10001"/>
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</data>
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</radfunc>
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</vps>
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</semilocal>
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<pseudowave-functions units="electrons/bohr^(-3/2)"
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format="u_n,l (r) = 1/r R_n,l (r)" n-pseudowave-functions-down="1"
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n-pseudowave-functions-up="0">
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<pswf principal-n="-1" l="s" spin="-1">
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<radfunc>
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<grid type="linear" units="bohr" ri="0" rf="10" npts="10001"/>
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4.08981051936616e-08 4.08146413839854e-08 4.07313481210396e-08
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4.06482250604225e-08 4.05652718577327e-08 4.04824881685691e-08
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4.03998736485301e-08 4.03174279532142e-08 4.02351507382205e-08
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4.01530416591472e-08 4.00711003715930e-08 3.99893265311566e-08
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3.99077197934367e-08 3.98262798140318e-08 3.97450062485405e-08
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3.96638987525615e-08 3.95829569816935e-08 3.95021805915348e-08
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3.94215692376845e-08 3.93411225757409e-08 3.92608402613026e-08
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3.91807219499684e-08 3.91007672973369e-08 3.90209759590066e-08
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3.89413475905763e-08 3.88618818476445e-08 3.87825783858099e-08
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3.87034368606709e-08 3.86244569278264e-08 3.85456382428750e-08
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3.84669804614151e-08 3.83884832390456e-08 3.83101462313650e-08
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3.82319690939718e-08 3.81539514824649e-08 3.80760930524428e-08
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3.79983934595040e-08 3.79208523592473e-08 3.78434694072712e-08
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3.77662442591743e-08 3.76891765705554e-08 3.76122659970131e-08
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3.75355121941459e-08 3.74589148175524e-08 3.73824735228314e-08
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3.73061879655814e-08 3.72300578014009e-08 3.71540826858888e-08
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3.70782622746437e-08 3.70025962232639e-08 3.69270841873484e-08
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3.68517258224957e-08 3.67765207843043e-08 3.67014687283730e-08
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3.66265693103004e-08 3.65518221856849e-08 3.64772270101254e-08
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3.64027834392205e-08 3.63284911285687e-08 3.62543497337686e-08
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3.61803589104190e-08 3.61065183141184e-08 3.60328276004653e-08
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3.59592864250587e-08 3.58858944434969e-08 3.58126513123410e-08
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3.57395567210777e-08 3.56666103995331e-08 3.55938120799980e-08
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3.55211614947636e-08 3.54486583761207e-08 3.53763024563601e-08
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3.53040934677729e-08 3.52320311426500e-08 3.51601152132822e-08
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3.50883454119604e-08 3.50167214709757e-08 3.49452431226190e-08
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3.48739100991810e-08 3.48027221329529e-08 3.47316789562255e-08
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3.46607803012896e-08 3.45900259004363e-08 3.45194154859565e-08
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3.44489487901410e-08 3.43786255452809e-08 3.43084454836670e-08
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3.42384083375901e-08 3.41685138393414e-08 3.40987617212118e-08
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3.40291517154920e-08 3.39596835544729e-08 3.38903569704457e-08
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3.38211716957012e-08 3.37521274625302e-08 3.36832240032238e-08
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3.36144610500728e-08 3.35458383353681e-08 3.34773555914007e-08
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3.34090125504616e-08 3.33408089448415e-08 3.32727445068315e-08
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3.32048189687226e-08 3.31370320628053e-08 3.30693835213710e-08
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3.30018730767105e-08 3.29345004611146e-08 3.28672654068741e-08
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3.28001676462803e-08 3.27332069116239e-08 3.26663829351957e-08
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3.25996954492868e-08 3.25331441861882e-08 3.24667288781905e-08
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3.24004492575850e-08 3.23343050566624e-08 3.22682960077136e-08
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3.22024218430297e-08 3.21366822949015e-08 3.20710770956198e-08
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3.20056059774757e-08 3.19402686727602e-08 3.18750649137640e-08
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3.18099944327780e-08 3.17450569620934e-08 3.16802522340010e-08
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3.16155799807915e-08 3.15510399347561e-08 3.14866318281857e-08
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3.14223553933709e-08 3.13582103626031e-08 3.12941964681729e-08
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3.12303134423713e-08 3.11665610174893e-08 3.11029389258177e-08
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3.10394468996474e-08 3.09760846712695e-08 3.09128519729748e-08
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3.08497485370542e-08 3.07867740957986e-08 3.07239283814991e-08
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3.06612111264465e-08 3.05986220629316e-08 3.05361609232456e-08
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3.04738274396792e-08 3.04116213445233e-08 3.03495423700690e-08
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3.02875902486071e-08 3.02257647124285e-08 3.01640654938243e-08
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3.01024923250852e-08 3.00410449385023e-08 2.99797230663663e-08
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2.99185264409684e-08 2.98574547945993e-08 2.97965078595500e-08
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2.97356853681114e-08 2.96749870525745e-08 2.96144126452301e-08
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2.95539618783692e-08 2.94936344842828e-08 2.94334301952616e-08
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2.93733487435967e-08 2.93133898615791e-08 2.92535532814994e-08
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2.91938387356488e-08 2.91342459563181e-08 2.90747746757983e-08
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2.90154246263802e-08 2.89561955403549e-08 2.88970871500132e-08
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2.88380991876460e-08 2.87792313855443e-08 2.87204834759990e-08
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2.86618551913009e-08 2.86033462637411e-08 2.85449564256105e-08
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2.84866854091999e-08 2.84285329468003e-08 2.83704987707027e-08
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2.83125826131978e-08 2.82547842065767e-08 2.81971032831303e-08
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2.81395395751496e-08 2.80820928149252e-08 2.80247627347484e-08
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2.79675490669099e-08 2.79104515437007e-08 2.78534698974117e-08
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2.77966038603339e-08 2.77398531708623e-08 2.76832176062993e-08
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2.76266969592211e-08 2.75702910222399e-08 2.75139995879685e-08
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2.74578224490192e-08 2.74017593980044e-08 2.73458102275367e-08
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2.72899747302286e-08 2.72342526986925e-08 2.71786439255407e-08
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2.71231482033860e-08 2.70677653248406e-08 2.70124950825170e-08
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2.69573372690278e-08 2.69022916769854e-08 2.68473580990021e-08
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2.67925363276906e-08 2.67378261556633e-08 2.66832273755326e-08
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2.66287397799110e-08 2.65743631614111e-08 2.65200973126450e-08
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2.64659420262256e-08 2.64118970947651e-08 2.63579623108760e-08
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2.63041374671708e-08 2.62504223562620e-08 2.61968167707620e-08
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2.61433205032832e-08 2.60899333464383e-08 2.60366550928396e-08
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2.59834855350995e-08 2.59304244658306e-08 2.58774716776454e-08
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2.58246269631561e-08 2.57718901149754e-08 2.57192609257158e-08
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2.56667391879896e-08 2.56143246944094e-08 2.55620172375876e-08
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2.55098166101366e-08 2.54577226046690e-08 2.54057350137972e-08
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2.53538536301336e-08 2.53020782462907e-08 2.52504086548811e-08
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2.51988446485172e-08 2.51473860198113e-08 2.50960325613761e-08
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2.50447840658239e-08 2.49936403257671e-08 2.49426011338185e-08
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2.48916662825903e-08 2.48408355646949e-08 2.47901087727450e-08
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2.47394856993529e-08 2.46889661371311e-08 2.46385498786921e-08
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2.45882367166483e-08 2.45380264436123e-08 2.44879188521963e-08
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2.44379137350131e-08 2.43880108846750e-08 2.43382100937943e-08
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2.42885111549838e-08 2.42389138608557e-08 2.41894180040226e-08
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2.41400233770969e-08 2.40907297726912e-08 2.40415369834177e-08
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2.39924448018891e-08 2.39434530207178e-08 2.38945614325163e-08
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2.38457698298969e-08 2.37970780054722e-08 2.37484857518548e-08
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2.36999928616568e-08 2.36515991274910e-08 2.36033043419697e-08
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2.35551082977054e-08 2.35070107873106e-08 2.34590116033977e-08
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2.34111105385792e-08 2.33633073854676e-08 2.33156019366754e-08
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2.32679939848149e-08 2.32204833224987e-08 2.31730697423392e-08
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2.31257530369489e-08 2.30785329989403e-08 2.30314094209258e-08
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2.29843820955179e-08 2.29374508153289e-08 2.28906153729716e-08
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2.28438755610583e-08 2.27972311722013e-08 2.27506819990133e-08
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2.27042278341067e-08 2.26578684700938e-08 2.26116036995874e-08
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2.25654333151997e-08 2.25193571095432e-08 2.24733748752304e-08
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2.24274864048738e-08 2.23816914910859e-08 2.23359899264790e-08
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2.22903815036657e-08 2.22448660152584e-08 2.21994432538696e-08
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2.21541130121118e-08 2.21088750825974e-08 2.20637292579388e-08
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2.20186753307487e-08 2.19737130936394e-08 2.19288423392232e-08
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2.18840628601130e-08 2.18393744489209e-08 2.17947768982595e-08
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2.17502700007411e-08 2.17058535489785e-08 2.16615273355839e-08
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2.16172911531698e-08 2.15731447943488e-08 2.15290880517332e-08
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|
2.14851207179355e-08 2.14412425876461e-08 2.13974534820827e-08
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|
2.13537532407765e-08 2.13101417036230e-08 2.12666187105172e-08
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|
2.12231841013543e-08 2.11798377160296e-08 2.11365793944383e-08
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|
2.10934089764756e-08 2.10503263020366e-08 2.10073312110167e-08
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|
2.09644235433110e-08 2.09216031388146e-08 2.08788698374230e-08
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|
2.08362234790311e-08 2.07936639035343e-08 2.07511909508277e-08
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|
2.07088044608066e-08 2.06665042733661e-08 2.06242902284016e-08
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|
2.05821621658081e-08 2.05401199254808e-08 2.04981633473151e-08
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|
2.04562922712061e-08 2.04145065370490e-08 2.03728059847390e-08
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|
2.03311904541713e-08 2.02896597852412e-08 2.02482138178438e-08
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2.02068523918744e-08 2.01655753472281e-08 2.01243825238001e-08
|
|
2.00832737614858e-08 2.00422489001803e-08 2.00013077797787e-08
|
|
1.99604502401763e-08 1.99196761212684e-08 1.98789852629500e-08
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|
1.98383775051165e-08 1.97978526876630e-08 1.97574106504848e-08
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|
1.97170512334769e-08 1.96767742765348e-08 1.96365796195535e-08
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|
1.95964671024282e-08 1.95564365650543e-08 1.95164878473268e-08
|
|
1.94766207891410e-08 1.94368352303922e-08 1.93971310109754e-08
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|
1.93575079707859e-08 1.93179659497191e-08 1.92785047876699e-08
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|
1.92391243245336e-08 1.91998244002055e-08 1.91606048545808e-08
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|
1.91214655275547e-08 1.90824062590222e-08 1.90434268888788e-08
|
|
1.90045272570196e-08 1.89657072033398e-08 1.89269665677346e-08
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|
1.88883051900992e-08 1.88497229103287e-08 1.88112195683186e-08
|
|
1.87727950039639e-08 1.87344490571598e-08 1.86961815678016e-08
|
|
1.86579923757844e-08 1.86198813210035e-08 1.85818482433541e-08
|
|
1.85438929827314e-08 1.85060153790305e-08 1.84682152721468e-08
|
|
1.84304925019753e-08 1.83928469084114e-08 1.83552783313502e-08
|
|
1.83177866106870e-08 1.82803715863169e-08 1.82430330981351e-08
|
|
1.82057709860369e-08 1.81685850899174e-08 1.81314752496719e-08
|
|
1.80944413051956e-08 1.80574830963837e-08 1.80206004631315e-08
|
|
1.79837932453339e-08 1.79470612828864e-08 1.79104044156842e-08
|
|
1.78738224836223e-08 1.78373153265961e-08 1.78008827845007e-08
|
|
1.77645246972314e-08 1.77282409046833e-08 1.76920312467518e-08
|
|
1.76558955633318e-08 1.76198336943188e-08 1.75838454796079e-08
|
|
1.75479307590942e-08 1.75120893726731e-08 1.74763211602397e-08
|
|
1.74406259616892e-08 1.74050036169168e-08 1.73694539658178e-08
|
|
1.73339768482874e-08 1.72985721042206e-08 1.72632395735129e-08
|
|
1.72279790960593e-08 1.71927905117551e-08 1.71576736604955e-08
|
|
1.71226283821757e-08 1.70876545166908e-08 1.70527519039362e-08
|
|
1.70179203838070e-08 1.69831597961984e-08 1.69484699810057e-08
|
|
1.69138507781241e-08 1.68793020274487e-08 1.68448235688746e-08
|
|
1.68104152422974e-08 1.67760768876119e-08 1.67418083447136e-08
|
|
1.67076094534975e-08 1.66734800538590e-08 1.66394199856931e-08
|
|
1.66054290888952e-08 1.65715072033604e-08 1.65376541689838e-08
|
|
1.65038698286306e-08 1.64701540482551e-08 1.64365067046243e-08
|
|
1.64029276745672e-08 1.63694168349129e-08 1.63359740624901e-08
|
|
1.63025992341277e-08 1.62692922266549e-08 1.62360529169005e-08
|
|
1.62028811816934e-08 1.61697768978626e-08 1.61367399422369e-08
|
|
1.61037701916453e-08 1.60708675229169e-08 1.60380318128804e-08
|
|
1.60052629383648e-08 1.59725607761991e-08 1.59399252032122e-08
|
|
1.59073560962329e-08 1.58748533320904e-08 1.58424167876135e-08
|
|
1.58100463396310e-08 1.57777418649720e-08 1.57455032404654e-08
|
|
1.57133303429402e-08 1.56812230492251e-08 1.56491812361493e-08
|
|
1.56172047805416e-08 1.55852935592309e-08 1.55534474490462e-08
|
|
1.55216663268165e-08 1.54899500693705e-08 1.54582985535374e-08
|
|
1.54267116561460e-08 1.53951892540252e-08 1.53637312240040e-08
|
|
1.53323374429114e-08 1.53010077875762e-08 1.52697421348273e-08
|
|
1.52385403614938e-08 1.52074023444046e-08 1.51763279603885e-08
|
|
1.51453170862745e-08 1.51143695988916e-08 1.50834853750687e-08
|
|
1.50526642916347e-08 1.50219062254185e-08 1.49912110532491e-08
|
|
1.49605786519554e-08 1.49300088983664e-08 1.48995016693109e-08
|
|
1.48690568416180e-08 1.48386742921165e-08 1.48083538976354e-08
|
|
1.47780955350036e-08 1.47478990810501e-08 1.47177644126037e-08
|
|
1.46876914064934e-08 1.46576799395482e-08 1.46277298885970e-08
|
|
1.45978411304686e-08 1.45680135419921e-08 1.45382469999964e-08
|
|
1.45085413813104e-08 1.44788965627631e-08 1.44493124211833e-08
|
|
1.44197888334000e-08 1.43903256762422e-08 1.43609228265387e-08
|
|
1.43315801611186e-08 1.43022975568107e-08 1.42730748904439e-08
|
|
1.42439120388473e-08 1.42148088788497e-08 1.41857652872801e-08
|
|
1.41567811409674e-08 1.41278563167405e-08 1.40989906914285e-08
|
|
1.40701841418601e-08 1.40414365448643e-08 1.40127477772702e-08
|
|
1.39841177159065e-08 1.39555462376022e-08 1.39270332191864e-08
|
|
1.38985785374879e-08 1.38701820693356e-08 1.38418436915584e-08
|
|
1.38135632809854e-08 1.37853407144454e-08 1.37571758687673e-08
|
|
1.37290686207802e-08 1.37010188473129e-08 1.36730264251943e-08
|
|
1.36450912312535e-08 1.36172131423193e-08 1.35893920352207e-08
|
|
1.35616277867866e-08 1.35339202738459e-08 1.35062693732276e-08
|
|
1.34786749617606e-08 1.34511369162738e-08
|
|
</data>
|
|
</radfunc>
|
|
</pswf>
|
|
</pseudowave-functions>
|
|
</pseudo>
|