mirror of https://gitlab.com/QEF/q-e.git
953 lines
57 KiB
Plaintext
953 lines
57 KiB
Plaintext
# Pair distribution function
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# Gvv(r)
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#
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H2O:H2O
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r/Angstrom O/h2o:O/h2o O/h2o:H/h2o H/h2o:H/h2o
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0.000000E+000 0.000000E+000 0.000000E+000 0.000000E+000
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0.105666E+000 0.000000E+000 0.000000E+000 0.000000E+000
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0.211333E+000 0.000000E+000 0.000000E+000 0.000000E+000
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0.316999E+000 0.000000E+000 0.000000E+000 0.000000E+000
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0.422666E+000 0.000000E+000 0.000000E+000 0.000000E+000
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0.528332E+000 0.000000E+000 0.000000E+000 0.340905E-321
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0.633998E+000 0.000000E+000 0.000000E+000 0.234126E-061
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0.739665E+000 0.000000E+000 0.000000E+000 0.252584E-027
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0.845331E+000 0.000000E+000 0.000000E+000 0.126908E-017
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0.950997E+000 0.000000E+000 0.000000E+000 0.163940E-012
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0.105666E+001 0.000000E+000 0.000000E+000 0.469820E-009
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0.116233E+001 0.000000E+000 0.856143E-248 0.156812E-006
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0.126800E+001 0.000000E+000 0.817572E-080 0.119721E-004
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0.137366E+001 0.000000E+000 0.619390E-026 0.308147E-003
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0.147933E+001 0.000000E+000 0.717552E-008 0.347228E-002
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0.158500E+001 0.000000E+000 0.753323E-002 0.207528E-001
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0.169066E+001 0.000000E+000 0.487798E+000 0.761479E-001
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0.179633E+001 0.000000E+000 0.115137E+001 0.192498E+000
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0.190199E+001 0.673135E-195 0.101447E+001 0.367357E+000
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0.200766E+001 0.888419E-099 0.714021E+000 0.569510E+000
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0.211333E+001 0.872274E-051 0.528946E+000 0.759272E+000
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0.221899E+001 0.419357E-026 0.442513E+000 0.908655E+000
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0.232466E+001 0.404865E-013 0.417966E+000 0.100849E+001
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0.243033E+001 0.341941E-006 0.435234E+000 0.106357E+001
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0.253599E+001 0.171992E-002 0.485915E+000 0.108962E+001
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0.264166E+001 0.150779E+000 0.566458E+000 0.109750E+001
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0.274733E+001 0.128085E+001 0.673824E+000 0.106668E+001
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0.285299E+001 0.214208E+001 0.801901E+000 0.997287E+000
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0.295866E+001 0.235507E+001 0.940488E+000 0.943902E+000
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0.306432E+001 0.226556E+001 0.107376E+001 0.919964E+000
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0.316999E+001 0.204293E+001 0.118134E+001 0.918127E+000
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0.327566E+001 0.177865E+001 0.126129E+001 0.932273E+000
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0.338132E+001 0.152281E+001 0.131026E+001 0.957940E+000
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0.348699E+001 0.129912E+001 0.133190E+001 0.989926E+000
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0.359266E+001 0.111577E+001 0.134397E+001 0.102215E+001
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0.369832E+001 0.974866E+000 0.134400E+001 0.104986E+001
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0.380399E+001 0.881413E+000 0.129966E+001 0.107135E+001
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0.390966E+001 0.825317E+000 0.122079E+001 0.108570E+001
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0.401532E+001 0.794291E+000 0.113332E+001 0.109230E+001
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0.412099E+001 0.780171E+000 0.105193E+001 0.109123E+001
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0.422666E+001 0.778535E+000 0.984307E+000 0.108367E+001
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0.433232E+001 0.786244E+000 0.935552E+000 0.107095E+001
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0.443799E+001 0.800783E+000 0.904277E+000 0.105482E+001
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0.454365E+001 0.820034E+000 0.885845E+000 0.103689E+001
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0.464932E+001 0.842220E+000 0.875929E+000 0.101765E+001
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0.475499E+001 0.865928E+000 0.872379E+000 0.997754E+000
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0.486065E+001 0.890218E+000 0.874388E+000 0.979461E+000
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0.496632E+001 0.914845E+000 0.881606E+000 0.964654E+000
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0.507199E+001 0.940220E+000 0.893637E+000 0.954053E+000
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0.517765E+001 0.967317E+000 0.909875E+000 0.947758E+000
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0.528332E+001 0.997287E+000 0.929441E+000 0.945515E+000
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0.538899E+001 0.103033E+001 0.951274E+000 0.946713E+000
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0.549465E+001 0.106378E+001 0.974157E+000 0.950683E+000
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0.560032E+001 0.109209E+001 0.996774E+000 0.956886E+000
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0.570598E+001 0.111005E+001 0.101761E+001 0.964917E+000
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0.581165E+001 0.111543E+001 0.103521E+001 0.974358E+000
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0.591732E+001 0.110900E+001 0.104873E+001 0.984701E+000
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0.602298E+001 0.109338E+001 0.105764E+001 0.995333E+000
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0.612865E+001 0.107203E+001 0.106183E+001 0.100557E+001
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0.623432E+001 0.104831E+001 0.106156E+001 0.101468E+001
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0.633998E+001 0.102508E+001 0.105734E+001 0.102209E+001
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0.644565E+001 0.100445E+001 0.104981E+001 0.102743E+001
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0.655132E+001 0.987758E+000 0.103971E+001 0.103047E+001
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0.665698E+001 0.975572E+000 0.102800E+001 0.103116E+001
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0.676265E+001 0.967644E+000 0.101574E+001 0.102968E+001
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0.686831E+001 0.963436E+000 0.100399E+001 0.102634E+001
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0.697398E+001 0.962290E+000 0.993623E+000 0.102159E+001
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0.707965E+001 0.963522E+000 0.985304E+000 0.101592E+001
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0.718531E+001 0.966498E+000 0.979284E+000 0.100982E+001
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0.729098E+001 0.970650E+000 0.975560E+000 0.100376E+001
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0.739665E+001 0.975507E+000 0.973953E+000 0.998134E+000
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0.750231E+001 0.980687E+000 0.974184E+000 0.993286E+000
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0.760798E+001 0.985912E+000 0.975915E+000 0.989439E+000
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0.771365E+001 0.990995E+000 0.978797E+000 0.986720E+000
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0.781931E+001 0.995823E+000 0.982490E+000 0.985172E+000
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0.792498E+001 0.100032E+001 0.986682E+000 0.984753E+000
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0.803064E+001 0.100441E+001 0.991084E+000 0.985353E+000
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0.813631E+001 0.100798E+001 0.995441E+000 0.986802E+000
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0.824198E+001 0.101089E+001 0.999525E+000 0.988904E+000
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0.834764E+001 0.101298E+001 0.100314E+001 0.991447E+000
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0.845331E+001 0.101412E+001 0.100613E+001 0.994224E+000
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0.855898E+001 0.101426E+001 0.100840E+001 0.997040E+000
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0.866464E+001 0.101343E+001 0.100989E+001 0.999721E+000
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0.877031E+001 0.101177E+001 0.101060E+001 0.100212E+001
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0.887598E+001 0.100949E+001 0.101058E+001 0.100411E+001
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0.898164E+001 0.100685E+001 0.100992E+001 0.100562E+001
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0.908731E+001 0.100411E+001 0.100873E+001 0.100661E+001
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0.919297E+001 0.100150E+001 0.100715E+001 0.100707E+001
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0.929864E+001 0.999204E+000 0.100532E+001 0.100703E+001
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0.940431E+001 0.997346E+000 0.100339E+001 0.100655E+001
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0.950997E+001 0.995981E+000 0.100150E+001 0.100571E+001
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0.961564E+001 0.995106E+000 0.999759E+000 0.100461E+001
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0.972131E+001 0.994683E+000 0.998272E+000 0.100335E+001
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0.982697E+001 0.994644E+000 0.997100E+000 0.100202E+001
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0.993264E+001 0.994913E+000 0.996277E+000 0.100073E+001
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0.100383E+002 0.995412E+000 0.995804E+000 0.999555E+000
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0.101440E+002 0.996066E+000 0.995659E+000 0.998552E+000
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0.102496E+002 0.996812E+000 0.995801E+000 0.997766E+000
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0.103553E+002 0.997597E+000 0.996177E+000 0.997219E+000
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0.104610E+002 0.998381E+000 0.996728E+000 0.996916E+000
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0.105666E+002 0.999134E+000 0.997392E+000 0.996846E+000
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0.106723E+002 0.999830E+000 0.998113E+000 0.996982E+000
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0.107780E+002 0.100045E+001 0.998841E+000 0.997291E+000
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0.108836E+002 0.100098E+001 0.999533E+000 0.997729E+000
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0.109893E+002 0.100141E+001 0.100016E+001 0.998252E+000
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0.110950E+002 0.100172E+001 0.100068E+001 0.998817E+000
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0.112006E+002 0.100192E+001 0.100110E+001 0.999382E+000
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0.113063E+002 0.100199E+001 0.100140E+001 0.999913E+000
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0.114120E+002 0.100194E+001 0.100158E+001 0.100038E+001
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0.115176E+002 0.100179E+001 0.100164E+001 0.100076E+001
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0.116233E+002 0.100155E+001 0.100160E+001 0.100105E+001
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0.117290E+002 0.100126E+001 0.100148E+001 0.100124E+001
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0.118346E+002 0.100092E+001 0.100129E+001 0.100132E+001
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0.119403E+002 0.100058E+001 0.100105E+001 0.100132E+001
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0.120460E+002 0.100024E+001 0.100078E+001 0.100123E+001
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0.121516E+002 0.999939E+000 0.100051E+001 0.100108E+001
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0.122573E+002 0.999681E+000 0.100024E+001 0.100089E+001
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0.123630E+002 0.999478E+000 0.999993E+000 0.100066E+001
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0.124686E+002 0.999332E+000 0.999782E+000 0.100043E+001
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0.125743E+002 0.999242E+000 0.999612E+000 0.100020E+001
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0.126800E+002 0.999204E+000 0.999488E+000 0.999987E+000
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0.127856E+002 0.999213E+000 0.999411E+000 0.999805E+000
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0.128913E+002 0.999260E+000 0.999378E+000 0.999659E+000
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0.129970E+002 0.999337E+000 0.999384E+000 0.999554E+000
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0.131026E+002 0.999437E+000 0.999424E+000 0.999490E+000
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0.132083E+002 0.999553E+000 0.999490E+000 0.999465E+000
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0.133140E+002 0.999676E+000 0.999575E+000 0.999477E+000
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0.134196E+002 0.999802E+000 0.999670E+000 0.999518E+000
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0.135253E+002 0.999924E+000 0.999771E+000 0.999582E+000
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0.136310E+002 0.100004E+001 0.999870E+000 0.999663E+000
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0.137366E+002 0.100014E+001 0.999962E+000 0.999752E+000
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0.138423E+002 0.100022E+001 0.100004E+001 0.999844E+000
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0.139480E+002 0.100028E+001 0.100011E+001 0.999932E+000
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0.140536E+002 0.100033E+001 0.100017E+001 0.100001E+001
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0.141593E+002 0.100035E+001 0.100021E+001 0.100008E+001
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0.142650E+002 0.100035E+001 0.100023E+001 0.100013E+001
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0.143706E+002 0.100033E+001 0.100024E+001 0.100017E+001
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0.144763E+002 0.100030E+001 0.100023E+001 0.100020E+001
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0.145820E+002 0.100025E+001 0.100022E+001 0.100021E+001
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0.146876E+002 0.100019E+001 0.100019E+001 0.100020E+001
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0.147933E+002 0.100013E+001 0.100016E+001 0.100019E+001
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0.148990E+002 0.100007E+001 0.100012E+001 0.100016E+001
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0.150046E+002 0.100001E+001 0.100009E+001 0.100013E+001
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0.151103E+002 0.999959E+000 0.100005E+001 0.100010E+001
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0.152160E+002 0.999915E+000 0.100001E+001 0.100007E+001
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0.153216E+002 0.999880E+000 0.999979E+000 0.100003E+001
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0.154273E+002 0.999855E+000 0.999952E+000 0.100000E+001
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0.155330E+002 0.999841E+000 0.999930E+000 0.999978E+000
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0.156386E+002 0.999837E+000 0.999915E+000 0.999957E+000
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0.157443E+002 0.999842E+000 0.999905E+000 0.999941E+000
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0.158500E+002 0.999856E+000 0.999902E+000 0.999930E+000
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0.159556E+002 0.999875E+000 0.999904E+000 0.999925E+000
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0.160613E+002 0.999899E+000 0.999911E+000 0.999925E+000
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0.161670E+002 0.999926E+000 0.999921E+000 0.999928E+000
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0.162726E+002 0.999955E+000 0.999935E+000 0.999935E+000
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0.163783E+002 0.999983E+000 0.999950E+000 0.999945E+000
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0.164840E+002 0.100001E+001 0.999966E+000 0.999956E+000
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0.165896E+002 0.100003E+001 0.999983E+000 0.999968E+000
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0.166953E+002 0.100005E+001 0.999998E+000 0.999980E+000
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0.168010E+002 0.100007E+001 0.100001E+001 0.999992E+000
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0.169066E+002 0.100007E+001 0.100002E+001 0.100000E+001
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0.170123E+002 0.100008E+001 0.100003E+001 0.100001E+001
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0.171180E+002 0.100008E+001 0.100004E+001 0.100002E+001
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0.172236E+002 0.100007E+001 0.100004E+001 0.100002E+001
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0.173293E+002 0.100006E+001 0.100005E+001 0.100003E+001
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0.174350E+002 0.100005E+001 0.100004E+001 0.100003E+001
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0.175406E+002 0.100004E+001 0.100004E+001 0.100003E+001
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0.176463E+002 0.100003E+001 0.100004E+001 0.100003E+001
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0.177520E+002 0.100001E+001 0.100003E+001 0.100003E+001
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0.178576E+002 0.999999E+000 0.100002E+001 0.100002E+001
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0.179633E+002 0.999987E+000 0.100001E+001 0.100002E+001
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0.180690E+002 0.999977E+000 0.100001E+001 0.100001E+001
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0.181746E+002 0.999970E+000 0.999998E+000 0.100001E+001
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0.182803E+002 0.999965E+000 0.999992E+000 0.100000E+001
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0.183859E+002 0.999963E+000 0.999986E+000 0.100000E+001
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0.184916E+002 0.999963E+000 0.999982E+000 0.999996E+000
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0.185973E+002 0.999965E+000 0.999979E+000 0.999993E+000
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0.187029E+002 0.999969E+000 0.999978E+000 0.999990E+000
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0.188086E+002 0.999974E+000 0.999978E+000 0.999989E+000
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0.189143E+002 0.999980E+000 0.999979E+000 0.999988E+000
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0.190199E+002 0.999987E+000 0.999982E+000 0.999988E+000
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0.191256E+002 0.999994E+000 0.999985E+000 0.999988E+000
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0.192313E+002 0.100000E+001 0.999988E+000 0.999989E+000
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0.193369E+002 0.100001E+001 0.999992E+000 0.999990E+000
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0.194426E+002 0.100001E+001 0.999996E+000 0.999992E+000
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0.195483E+002 0.100001E+001 0.100000E+001 0.999994E+000
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0.196539E+002 0.100002E+001 0.100000E+001 0.999996E+000
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0.197596E+002 0.100002E+001 0.100001E+001 0.999999E+000
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0.198653E+002 0.100002E+001 0.100001E+001 0.100000E+001
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0.199709E+002 0.100002E+001 0.100001E+001 0.100000E+001
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0.200766E+002 0.100002E+001 0.100001E+001 0.100000E+001
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0.201823E+002 0.100001E+001 0.100001E+001 0.100001E+001
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0.202879E+002 0.100001E+001 0.100001E+001 0.100001E+001
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0.203936E+002 0.100001E+001 0.100001E+001 0.100001E+001
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0.204993E+002 0.100000E+001 0.100001E+001 0.100001E+001
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0.206049E+002 0.100000E+001 0.100001E+001 0.100001E+001
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0.207106E+002 0.999998E+000 0.100000E+001 0.100001E+001
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0.208163E+002 0.999996E+000 0.100000E+001 0.100000E+001
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0.209219E+002 0.999994E+000 0.100000E+001 0.100000E+001
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0.210276E+002 0.999993E+000 0.999999E+000 0.100000E+001
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0.211333E+002 0.999992E+000 0.999997E+000 0.100000E+001
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0.212389E+002 0.999992E+000 0.999996E+000 0.100000E+001
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0.213446E+002 0.999992E+000 0.999995E+000 0.999999E+000
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0.214503E+002 0.999993E+000 0.999995E+000 0.999999E+000
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0.215559E+002 0.999994E+000 0.999995E+000 0.999998E+000
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0.216616E+002 0.999995E+000 0.999995E+000 0.999997E+000
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0.217673E+002 0.999997E+000 0.999995E+000 0.999997E+000
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0.218729E+002 0.999998E+000 0.999996E+000 0.999997E+000
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0.219786E+002 0.100000E+001 0.999997E+000 0.999997E+000
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0.220843E+002 0.100000E+001 0.999998E+000 0.999997E+000
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0.221899E+002 0.100000E+001 0.999999E+000 0.999998E+000
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0.222956E+002 0.100000E+001 0.100000E+001 0.999998E+000
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0.224013E+002 0.100000E+001 0.100000E+001 0.999999E+000
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0.225069E+002 0.100000E+001 0.100000E+001 0.999999E+000
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0.226126E+002 0.100000E+001 0.100000E+001 0.100000E+001
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0.227183E+002 0.100000E+001 0.100000E+001 0.100000E+001
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0.228239E+002 0.100000E+001 0.100000E+001 0.100000E+001
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0.998547E+002 0.100000E+001 0.100000E+001 0.100000E+001
|
|
0.999604E+002 0.100000E+001 0.100000E+001 0.100000E+001
|