m_electron.f90

!--------------------------------------------------------------------------------
!
!  Copyright (C) 2017  L. J. Allen, H. G. Brown, A. J. D’Alfonso, S.D. Findlay, B. D. Forbes
!
!  This program is free software: you can redistribute it and/or modify
!  it under the terms of the GNU General Public License as published by
!  the Free Software Foundation, either version 3 of the License, or
!  (at your option) any later version.
!  
!  This program is distributed in the hope that it will be useful,
!  but WITHOUT ANY WARRANTY; without even the implied warranty of
!  MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
!  GNU General Public License for more details.
!   
!  You should have received a copy of the GNU General Public License
!  along with this program.  If not, see <http://www.gnu.org/licenses/>.
!                       
!--------------------------------------------------------------------------------

module m_electron
    
    use m_precision
    implicit none
    
      
    interface elsa_ext
        module procedure single_elsa_ext
        module procedure double_elsa_ext
    end interface
    
    interface Peng_ionic_FF
        module procedure Peng_ionic_FF_fractional_ionicity
        module procedure Peng_ionic_FF_integer_ionicity
    end interface
    
    
!X-RAY FORM FACTORS
character(2), parameter :: element(92) = &
(/'H ','He','Li','Be','B ','C ','N ','O ','F ','Ne','Na','Mg','Al','Si','P ','S ','Cl','Ar','K ','Ca','Sc','Ti','V ', &
  'Cr','Mn','Fe','Co','Ni','Cu','Zn','Ga','Ge','As','Se','Br','Kr','Rb','Sr','Y ','Zr','Nb','Mo','Tc','Ru','Rh','Pd', &
  'Ag','Cd','In','Sn','Sb','Te','I ','Xe','Cs','Ba','La','Ce','Pr','Nd','Pm','Sm','Eu','Gd','Tb','Dy','Ho','Er','Tm', &
  'Yb','Lu','Hf','Ta','W ','Re','Os','Ir','Pt','Au','Hg','Tl','Pb','Bi','Po','At','Rn','Fr','Ra','Ac','Th','Pa','U '  /)
real(fp_kind), parameter :: xrayFF(14,92) = reshape( &
(/1.00_fp_kind,0.73235400_fp_kind,0.7538960_fp_kind,0.2838190_fp_kind,0.1900030_fp_kind,0.0391390_fp_kind,11.553918_fp_kind,4.59583100_fp_kind,1.54629900_fp_kind,26.4639640_fp_kind,0.37752300_fp_kind,0.00048700_fp_kind,2.0_fp_kind,8.769017454422158E-3_fp_kind,&
  2.00_fp_kind,0.73235400_fp_kind,0.7538960_fp_kind,0.2838190_fp_kind,0.1900030_fp_kind,0.0391390_fp_kind,11.553918_fp_kind,4.59583100_fp_kind,1.54629900_fp_kind,26.4639640_fp_kind,0.37752300_fp_kind,0.00048700_fp_kind,2.0_fp_kind,8.769017454422158E-3_fp_kind,&
  3.00_fp_kind,0.97463700_fp_kind,0.1584720_fp_kind,0.8118550_fp_kind,0.2624160_fp_kind,0.7901080_fp_kind,4.3349460_fp_kind,0.34245100_fp_kind,97.1029690_fp_kind,201.363824_fp_kind,1.40923400_fp_kind,0.00254200_fp_kind,3.0_fp_kind,3.053829815542358E-2_fp_kind,&
  4.00_fp_kind,1.53371200_fp_kind,0.6382830_fp_kind,0.6010520_fp_kind,0.1061390_fp_kind,1.1184140_fp_kind,42.662078_fp_kind,0.59542000_fp_kind,99.1065010_fp_kind,0.15134000_fp_kind,1.84309300_fp_kind,0.00251100_fp_kind,4.0_fp_kind,2.673011412693727E-2_fp_kind,&
  5.00_fp_kind,2.08518500_fp_kind,1.0645800_fp_kind,1.0627880_fp_kind,0.1405150_fp_kind,0.6417840_fp_kind,23.494069_fp_kind,1.13789400_fp_kind,61.2389750_fp_kind,0.11488600_fp_kind,0.39903600_fp_kind,0.00382300_fp_kind,5.0_fp_kind,4.375691177284862E-2_fp_kind,&
  6.00_fp_kind,2.65750600_fp_kind,1.0780790_fp_kind,1.4909090_fp_kind,-4.241070_fp_kind,0.7137910_fp_kind,14.780758_fp_kind,0.77677500_fp_kind,42.0868430_fp_kind,-0.0002940_fp_kind,0.23953500_fp_kind,4.29798300_fp_kind,6.0_fp_kind,7.163539380752063E-2_fp_kind,&
  7.00_fp_kind,11.8937800_fp_kind,3.2774790_fp_kind,1.8580920_fp_kind,0.8589270_fp_kind,0.9129850_fp_kind,0.0001580_fp_kind,10.2327230_fp_kind,30.3446900_fp_kind,0.65606500_fp_kind,0.21728700_fp_kind,-11.804902_fp_kind,7.0_fp_kind,0.112381925459201_fp_kind,&
  8.00_fp_kind,2.96042700_fp_kind,2.5088180_fp_kind,0.6378530_fp_kind,0.7228380_fp_kind,1.1427560_fp_kind,14.182259_fp_kind,5.93685800_fp_kind,0.11272600_fp_kind,34.9584810_fp_kind,0.39024000_fp_kind,0.02701400_fp_kind,8.0_fp_kind,0.171987724092682_fp_kind,&
  9.00_fp_kind,3.51195400_fp_kind,2.7722440_fp_kind,0.6783850_fp_kind,0.9151590_fp_kind,1.0892610_fp_kind,10.687859_fp_kind,4.38046600_fp_kind,0.09398200_fp_kind,27.2552030_fp_kind,0.31306600_fp_kind,0.03255700_fp_kind,9.0_fp_kind,0.223745513843300_fp_kind,&
  10.0_fp_kind,4.1837490_fp_kind,2.9057260_fp_kind,0.5205130_fp_kind,1.1356410_fp_kind,1.2280650_fp_kind,8.1754570_fp_kind,3.25253600_fp_kind,0.06329500_fp_kind,21.8139090_fp_kind,0.22495200_fp_kind,0.02557600_fp_kind,10.0_fp_kind,0.287627317325155_fp_kind,&
  11.0_fp_kind,4.9101270_fp_kind,3.0817830_fp_kind,1.2620670_fp_kind,1.0989380_fp_kind,0.5609910_fp_kind,3.2814340_fp_kind,9.11917800_fp_kind,0.10276300_fp_kind,132.013942_fp_kind,0.40587800_fp_kind,0.07971200_fp_kind,11.0_fp_kind,0.366747421044202_fp_kind,&
  12.0_fp_kind,4.7089710_fp_kind,1.1948140_fp_kind,1.5581570_fp_kind,1.1704130_fp_kind,3.2394030_fp_kind,4.8752070_fp_kind,108.506079_fp_kind,0.11151600_fp_kind,48.2924070_fp_kind,1.92817100_fp_kind,0.12684200_fp_kind,12.0_fp_kind,0.470985327996563_fp_kind,&
  13.0_fp_kind,4.7307960_fp_kind,2.3139510_fp_kind,1.5419800_fp_kind,1.1175640_fp_kind,3.1547540_fp_kind,3.6289310_fp_kind,43.0511660_fp_kind,0.09596000_fp_kind,108.932389_fp_kind,1.55591800_fp_kind,0.13950900_fp_kind,13.0_fp_kind,0.528931702148052_fp_kind,&
  14.0_fp_kind,5.2753290_fp_kind,3.1910380_fp_kind,1.5115140_fp_kind,1.3568490_fp_kind,2.5191140_fp_kind,2.6313380_fp_kind,33.7307280_fp_kind,0.08111900_fp_kind,86.2886400_fp_kind,1.17008700_fp_kind,0.14507300_fp_kind,14.0_fp_kind,0.592196010700308_fp_kind,&
  15.0_fp_kind,1.9505410_fp_kind,4.1469300_fp_kind,1.4945600_fp_kind,1.5220420_fp_kind,5.7297110_fp_kind,0.9081390_fp_kind,27.0449530_fp_kind,0.07128000_fp_kind,67.5201900_fp_kind,1.98117300_fp_kind,0.15523300_fp_kind,15.0_fp_kind,0.660050129218602_fp_kind,&
  16.0_fp_kind,6.3721570_fp_kind,5.1545680_fp_kind,1.4737320_fp_kind,1.6350730_fp_kind,1.2093720_fp_kind,1.5143470_fp_kind,22.0925280_fp_kind,0.06137300_fp_kind,55.4451760_fp_kind,0.64692500_fp_kind,0.15472200_fp_kind,16.0_fp_kind,0.726458197799532_fp_kind,&
  17.0_fp_kind,1.4460710_fp_kind,6.8706090_fp_kind,6.1518010_fp_kind,1.7503470_fp_kind,0.6341680_fp_kind,0.0523570_fp_kind,1.19316500_fp_kind,18.3434160_fp_kind,46.3983940_fp_kind,0.40100500_fp_kind,0.14677300_fp_kind,17.0_fp_kind,0.792912007492641_fp_kind,&
  18.0_fp_kind,7.1880040_fp_kind,6.6384540_fp_kind,0.4541800_fp_kind,1.9295930_fp_kind,1.5236540_fp_kind,0.9562210_fp_kind,15.3398770_fp_kind,15.3398620_fp_kind,39.0438240_fp_kind,0.06240900_fp_kind,0.26595400_fp_kind,18.0_fp_kind,0.874904035952563_fp_kind,&
  19.0_fp_kind,8.1639910_fp_kind,7.1469450_fp_kind,1.0701400_fp_kind,0.8773160_fp_kind,1.4864340_fp_kind,12.816323_fp_kind,0.80894500_fp_kind,210.327009_fp_kind,39.5976510_fp_kind,0.05282100_fp_kind,0.25361400_fp_kind,19.0_fp_kind,0.924257331263367_fp_kind,&
  20.0_fp_kind,8.5936550_fp_kind,1.4773240_fp_kind,1.4362540_fp_kind,1.1828390_fp_kind,7.1132580_fp_kind,10.460644_fp_kind,0.04189100_fp_kind,81.3903820_fp_kind,169.847839_fp_kind,0.68809800_fp_kind,0.19625500_fp_kind,20.0_fp_kind,0.967132503306553_fp_kind,&
  21.0_fp_kind,1.4765660_fp_kind,1.4872780_fp_kind,1.6001870_fp_kind,9.1774630_fp_kind,7.0997500_fp_kind,53.131022_fp_kind,0.03532500_fp_kind,137.319495_fp_kind,9.09803100_fp_kind,0.60210200_fp_kind,0.15776500_fp_kind,21.0_fp_kind,1.012975070461970_fp_kind,&
  22.0_fp_kind,9.8185240_fp_kind,1.5226460_fp_kind,1.7031010_fp_kind,1.7687740_fp_kind,7.0825550_fp_kind,8.0018790_fp_kind,0.02976300_fp_kind,39.8854230_fp_kind,120.158000_fp_kind,0.53240500_fp_kind,0.10247300_fp_kind,22.0_fp_kind,1.050876425199770_fp_kind,&
  23.0_fp_kind,10.473575_fp_kind,1.5478810_fp_kind,1.9863810_fp_kind,1.8656160_fp_kind,7.0562500_fp_kind,7.0819400_fp_kind,0.02604000_fp_kind,31.9096720_fp_kind,108.022844_fp_kind,0.47488200_fp_kind,0.06774400_fp_kind,23.0_fp_kind,1.086704198113510_fp_kind,&
  24.0_fp_kind,11.007069_fp_kind,1.5554770_fp_kind,2.9852930_fp_kind,1.3478550_fp_kind,7.0347790_fp_kind,6.3662810_fp_kind,0.02398700_fp_kind,23.2448380_fp_kind,105.774500_fp_kind,0.42936900_fp_kind,0.06551000_fp_kind,24.0_fp_kind,1.115649280845480_fp_kind,&
  25.0_fp_kind,11.709542_fp_kind,1.7334140_fp_kind,2.6731410_fp_kind,2.0233680_fp_kind,7.0031800_fp_kind,5.5971200_fp_kind,0.01780000_fp_kind,21.7884190_fp_kind,89.5179150_fp_kind,0.38305400_fp_kind,-0.1472930_fp_kind,25.0_fp_kind,1.137904401534530_fp_kind,&
  26.0_fp_kind,12.311098_fp_kind,1.8766230_fp_kind,3.0661770_fp_kind,2.0704510_fp_kind,6.9751850_fp_kind,5.0094150_fp_kind,0.01446100_fp_kind,18.7430410_fp_kind,82.7678740_fp_kind,0.34650600_fp_kind,-0.3049310_fp_kind,26.0_fp_kind,1.157781969494130_fp_kind,&
  27.0_fp_kind,12.914510_fp_kind,2.4819080_fp_kind,3.4668940_fp_kind,2.1063510_fp_kind,6.9608920_fp_kind,4.5071380_fp_kind,0.00912600_fp_kind,16.4381300_fp_kind,76.9873170_fp_kind,0.31441800_fp_kind,-0.9365720_fp_kind,27.0_fp_kind,1.170782166833100_fp_kind,&
  28.0_fp_kind,13.521865_fp_kind,6.9472850_fp_kind,3.8660280_fp_kind,2.1359000_fp_kind,4.2847310_fp_kind,4.0772770_fp_kind,0.28676300_fp_kind,14.6226340_fp_kind,71.9660780_fp_kind,0.00443700_fp_kind,-2.7626970_fp_kind,28.0_fp_kind,1.181463309062120_fp_kind,&
  29.0_fp_kind,14.014192_fp_kind,4.7845770_fp_kind,5.0568060_fp_kind,1.4579710_fp_kind,6.9329960_fp_kind,3.7382800_fp_kind,0.00374400_fp_kind,13.0349820_fp_kind,72.5547930_fp_kind,0.26566600_fp_kind,-3.2544770_fp_kind,29.0_fp_kind,1.189120722007890_fp_kind,&
  30.0_fp_kind,14.741002_fp_kind,6.9077480_fp_kind,4.6423370_fp_kind,2.1917660_fp_kind,38.424042_fp_kind,3.3882320_fp_kind,0.24331500_fp_kind,11.9036890_fp_kind,63.3121300_fp_kind,0.00039700_fp_kind,-36.915828_fp_kind,30.0_fp_kind,1.195267016288100_fp_kind,&
  31.0_fp_kind,15.758946_fp_kind,6.8411230_fp_kind,4.1210160_fp_kind,2.7146810_fp_kind,2.3952460_fp_kind,3.1217540_fp_kind,0.22605700_fp_kind,12.4821960_fp_kind,66.2036220_fp_kind,0.00723800_fp_kind,-0.8473950_fp_kind,31.0_fp_kind,1.200512778463350_fp_kind,&
  32.0_fp_kind,16.540614_fp_kind,1.5679000_fp_kind,3.7278290_fp_kind,3.3450980_fp_kind,6.7850790_fp_kind,2.8666180_fp_kind,0.01219800_fp_kind,13.4321630_fp_kind,58.8660460_fp_kind,0.21097400_fp_kind,0.01872600_fp_kind,32.0_fp_kind,1.200655847244250_fp_kind,&
  33.0_fp_kind,17.025643_fp_kind,4.5034410_fp_kind,3.7159040_fp_kind,3.9372000_fp_kind,6.7901750_fp_kind,2.5977390_fp_kind,0.00301200_fp_kind,14.2721190_fp_kind,50.4379970_fp_kind,0.19301500_fp_kind,-2.9841170_fp_kind,33.0_fp_kind,1.198314141346290_fp_kind,&
  34.0_fp_kind,17.354071_fp_kind,4.6532480_fp_kind,4.2594890_fp_kind,4.1364550_fp_kind,6.7491630_fp_kind,2.3497870_fp_kind,0.00255000_fp_kind,15.5794600_fp_kind,45.1812010_fp_kind,0.17743200_fp_kind,-3.1609820_fp_kind,34.0_fp_kind,1.198528926857700_fp_kind,&
  35.0_fp_kind,17.550570_fp_kind,5.4118820_fp_kind,3.9371800_fp_kind,3.8806450_fp_kind,6.7077930_fp_kind,2.1192260_fp_kind,16.5571850_fp_kind,0.00248100_fp_kind,42.1640090_fp_kind,0.16212100_fp_kind,-2.4920880_fp_kind,35.0_fp_kind,1.199161541836410_fp_kind,&
  36.0_fp_kind,17.655279_fp_kind,6.8481050_fp_kind,4.1710040_fp_kind,3.4467600_fp_kind,6.6852000_fp_kind,1.9082310_fp_kind,16.6062350_fp_kind,0.00159800_fp_kind,39.9174710_fp_kind,0.14689600_fp_kind,-2.8105920_fp_kind,36.0_fp_kind,1.199687791703070_fp_kind,&
  37.0_fp_kind,8.1231340_fp_kind,2.1380420_fp_kind,6.7617020_fp_kind,1.1560510_fp_kind,17.679547_fp_kind,15.142385_fp_kind,33.5426660_fp_kind,0.12937200_fp_kind,224.132506_fp_kind,1.71336800_fp_kind,1.13954800_fp_kind,37.0_fp_kind,1.210575215851800_fp_kind,&
  38.0_fp_kind,17.730219_fp_kind,9.7958670_fp_kind,6.0997630_fp_kind,2.6200250_fp_kind,0.6000530_fp_kind,1.5630600_fp_kind,14.3108680_fp_kind,0.12057400_fp_kind,135.771318_fp_kind,0.12057400_fp_kind,1.14025100_fp_kind,38.0_fp_kind,1.201749013781440_fp_kind,&
  39.0_fp_kind,17.792040_fp_kind,10.253252_fp_kind,5.7149490_fp_kind,3.1705160_fp_kind,0.9182510_fp_kind,1.4296910_fp_kind,13.1328160_fp_kind,0.11217300_fp_kind,108.197029_fp_kind,0.11217300_fp_kind,1.31787000_fp_kind,39.0_fp_kind,1.375021858691620_fp_kind,&
  40.0_fp_kind,17.859771_fp_kind,10.911038_fp_kind,5.8211150_fp_kind,3.5125130_fp_kind,0.7469650_fp_kind,1.3106920_fp_kind,12.3192850_fp_kind,0.10435300_fp_kind,91.7775440_fp_kind,0.10435300_fp_kind,1.12485900_fp_kind,40.0_fp_kind,1.188442917505480_fp_kind,&
  41.0_fp_kind,17.958398_fp_kind,12.063054_fp_kind,5.0070150_fp_kind,3.2876670_fp_kind,1.5310190_fp_kind,1.2115900_fp_kind,12.2466870_fp_kind,0.09861500_fp_kind,75.0119440_fp_kind,0.09861500_fp_kind,1.12345200_fp_kind,41.0_fp_kind,1.189359603719730_fp_kind,&
  42.0_fp_kind,6.2362180_fp_kind,17.987711_fp_kind,12.973127_fp_kind,3.4514260_fp_kind,0.2108990_fp_kind,0.0907800_fp_kind,1.10831000_fp_kind,11.4687200_fp_kind,66.6841530_fp_kind,0.09078000_fp_kind,1.10877000_fp_kind,42.0_fp_kind,1.199482060769910_fp_kind,&
  43.0_fp_kind,17.840964_fp_kind,3.4282360_fp_kind,1.3730120_fp_kind,12.947364_fp_kind,6.3354690_fp_kind,1.0057290_fp_kind,41.9013830_fp_kind,119.320541_fp_kind,9.78154200_fp_kind,0.08339100_fp_kind,1.07478400_fp_kind,43.0_fp_kind,1.202197031328830_fp_kind,&
  44.0_fp_kind,6.2716240_fp_kind,17.906739_fp_kind,14.123269_fp_kind,3.7460080_fp_kind,0.9082350_fp_kind,0.0770400_fp_kind,0.92822200_fp_kind,9.55534500_fp_kind,35.8606780_fp_kind,123.552247_fp_kind,1.04399200_fp_kind,44.0_fp_kind,1.214228346945880_fp_kind,&
  45.0_fp_kind,6.2166480_fp_kind,17.919738_fp_kind,3.8542520_fp_kind,0.8403260_fp_kind,15.173498_fp_kind,0.0707890_fp_kind,0.85612100_fp_kind,33.8894840_fp_kind,121.686688_fp_kind,9.02951700_fp_kind,0.99545200_fp_kind,45.0_fp_kind,1.225662002307150_fp_kind,&
  46.0_fp_kind,6.1215110_fp_kind,4.7840630_fp_kind,16.631683_fp_kind,4.3182580_fp_kind,13.246773_fp_kind,0.0625490_fp_kind,0.78403100_fp_kind,8.75139100_fp_kind,34.4899830_fp_kind,0.78403100_fp_kind,0.88309900_fp_kind,46.0_fp_kind,1.236213451657990_fp_kind,&
  47.0_fp_kind,6.0738740_fp_kind,17.155437_fp_kind,4.1733440_fp_kind,0.8522380_fp_kind,17.988685_fp_kind,0.0553330_fp_kind,7.89651200_fp_kind,28.4437390_fp_kind,110.376108_fp_kind,0.71680900_fp_kind,0.75660300_fp_kind,47.0_fp_kind,1.256597538627620_fp_kind,&
  48.0_fp_kind,6.0809860_fp_kind,18.019468_fp_kind,4.0181970_fp_kind,1.3035100_fp_kind,17.974669_fp_kind,0.0489900_fp_kind,7.27364600_fp_kind,29.1192830_fp_kind,95.8312080_fp_kind,0.66123100_fp_kind,0.60350400_fp_kind,48.0_fp_kind,1.278260006400250_fp_kind,&
  49.0_fp_kind,6.1964770_fp_kind,18.816183_fp_kind,4.0504790_fp_kind,1.6389290_fp_kind,17.962912_fp_kind,0.0420720_fp_kind,6.69566500_fp_kind,31.0097910_fp_kind,103.284350_fp_kind,0.61071400_fp_kind,0.33309700_fp_kind,49.0_fp_kind,1.290470357489140_fp_kind,&
  50.0_fp_kind,19.325171_fp_kind,6.2815710_fp_kind,4.4988660_fp_kind,1.8569340_fp_kind,17.917318_fp_kind,6.1181040_fp_kind,0.03691500_fp_kind,32.5290470_fp_kind,95.0371820_fp_kind,0.56565100_fp_kind,0.11902400_fp_kind,50.0_fp_kind,1.330549377714000_fp_kind,&
  51.0_fp_kind,5.3949560_fp_kind,6.5495700_fp_kind,19.650681_fp_kind,1.8278200_fp_kind,17.867833_fp_kind,33.326523_fp_kind,0.03097400_fp_kind,5.56492900_fp_kind,87.1309650_fp_kind,0.52399200_fp_kind,-0.2905060_fp_kind,51.0_fp_kind,1.360402686938670_fp_kind,&
  52.0_fp_kind,6.6603020_fp_kind,6.9407560_fp_kind,19.847015_fp_kind,1.5571750_fp_kind,17.802427_fp_kind,33.031656_fp_kind,0.02575000_fp_kind,5.06554700_fp_kind,84.1016130_fp_kind,0.48766000_fp_kind,-0.8066680_fp_kind,52.0_fp_kind,1.395171636062690_fp_kind,&
  53.0_fp_kind,19.884502_fp_kind,6.7365930_fp_kind,8.1105160_fp_kind,1.1709530_fp_kind,17.548715_fp_kind,4.6285910_fp_kind,0.02775400_fp_kind,31.8490960_fp_kind,84.4063910_fp_kind,0.46355000_fp_kind,-0.4488110_fp_kind,53.0_fp_kind,1.434934988906490_fp_kind,&
  54.0_fp_kind,19.978920_fp_kind,11.774945_fp_kind,9.3321820_fp_kind,1.2447490_fp_kind,17.737501_fp_kind,4.1433560_fp_kind,0.01014200_fp_kind,28.7961990_fp_kind,75.2806880_fp_kind,0.41361600_fp_kind,-6.0659020_fp_kind,54.0_fp_kind,1.461928150660960_fp_kind,&
  55.0_fp_kind,17.418675_fp_kind,8.3144440_fp_kind,10.323193_fp_kind,1.3838340_fp_kind,19.876252_fp_kind,0.3998280_fp_kind,0.01687200_fp_kind,25.6058280_fp_kind,233.339674_fp_kind,3.82691500_fp_kind,-2.3228020_fp_kind,55.0_fp_kind,1.504734672998740_fp_kind,&
  56.0_fp_kind,19.747344_fp_kind,17.368476_fp_kind,10.465718_fp_kind,2.5926020_fp_kind,11.003653_fp_kind,3.4818230_fp_kind,0.37122400_fp_kind,21.2266410_fp_kind,173.834271_fp_kind,0.01071900_fp_kind,-5.1834970_fp_kind,56.0_fp_kind,1.540051791581430_fp_kind,&
  57.0_fp_kind,19.966018_fp_kind,27.329654_fp_kind,11.018425_fp_kind,3.0866960_fp_kind,17.335454_fp_kind,3.1974080_fp_kind,0.00344600_fp_kind,19.9554920_fp_kind,141.381979_fp_kind,0.34181700_fp_kind,-21.745489_fp_kind,57.0_fp_kind,1.579460053005520_fp_kind,&
  58.0_fp_kind,17.355121_fp_kind,43.988498_fp_kind,20.546650_fp_kind,3.1306700_fp_kind,11.353665_fp_kind,0.3283690_fp_kind,0.00204700_fp_kind,3.08819600_fp_kind,134.907661_fp_kind,18.8329610_fp_kind,-38.386017_fp_kind,58.0_fp_kind,1.606421481188560_fp_kind,&
  59.0_fp_kind,21.551311_fp_kind,17.161729_fp_kind,11.903859_fp_kind,2.6791030_fp_kind,9.5641970_fp_kind,2.9956750_fp_kind,0.31249100_fp_kind,17.7167050_fp_kind,152.192827_fp_kind,0.01046800_fp_kind,-3.8710680_fp_kind,59.0_fp_kind,1.720026152321630_fp_kind,&
  60.0_fp_kind,17.331244_fp_kind,62.783923_fp_kind,12.160097_fp_kind,2.6634830_fp_kind,22.239951_fp_kind,0.3002690_fp_kind,0.00132000_fp_kind,17.0260010_fp_kind,148.748986_fp_kind,2.91026800_fp_kind,-57.189844_fp_kind,60.0_fp_kind,1.683652354338470_fp_kind,&
  61.0_fp_kind,17.286388_fp_kind,51.560161_fp_kind,12.478557_fp_kind,2.6755150_fp_kind,22.960947_fp_kind,0.2866200_fp_kind,0.00155000_fp_kind,16.2237550_fp_kind,143.984513_fp_kind,2.79648000_fp_kind,-45.973681_fp_kind,61.0_fp_kind,1.724693404362830_fp_kind,&
  62.0_fp_kind,23.700364_fp_kind,23.072215_fp_kind,12.777782_fp_kind,2.6842170_fp_kind,17.204366_fp_kind,2.6895390_fp_kind,0.00349100_fp_kind,15.4954370_fp_kind,139.862475_fp_kind,0.27453600_fp_kind,-17.452166_fp_kind,62.0_fp_kind,1.764012158926800_fp_kind,&
  63.0_fp_kind,17.186195_fp_kind,37.156839_fp_kind,13.103387_fp_kind,2.7072460_fp_kind,24.419271_fp_kind,0.2616780_fp_kind,0.00199500_fp_kind,14.7873600_fp_kind,134.816293_fp_kind,2.58188300_fp_kind,-31.586687_fp_kind,63.0_fp_kind,1.797805735087610_fp_kind,&
  64.0_fp_kind,24.898118_fp_kind,17.104951_fp_kind,13.222581_fp_kind,3.2661520_fp_kind,48.995214_fp_kind,2.4350280_fp_kind,0.24696100_fp_kind,13.9963250_fp_kind,110.863093_fp_kind,0.00138300_fp_kind,-43.505684_fp_kind,64.0_fp_kind,1.840118637821660_fp_kind,&
  65.0_fp_kind,25.910013_fp_kind,32.344139_fp_kind,13.765117_fp_kind,2.7514040_fp_kind,17.064405_fp_kind,2.3739120_fp_kind,0.00203400_fp_kind,13.4819690_fp_kind,125.836511_fp_kind,0.23691600_fp_kind,-26.851970_fp_kind,65.0_fp_kind,1.871313100571290_fp_kind,&
  66.0_fp_kind,26.671785_fp_kind,88.687577_fp_kind,14.065445_fp_kind,2.7684970_fp_kind,17.067782_fp_kind,2.2825930_fp_kind,0.00066500_fp_kind,12.9202300_fp_kind,121.937188_fp_kind,0.22553100_fp_kind,-83.279831_fp_kind,66.0_fp_kind,1.903720643077100_fp_kind,&
  67.0_fp_kind,27.150190_fp_kind,16.999819_fp_kind,14.059334_fp_kind,3.3869790_fp_kind,46.546471_fp_kind,2.1696600_fp_kind,0.21541400_fp_kind,12.2131480_fp_kind,100.506781_fp_kind,0.00121100_fp_kind,-41.165253_fp_kind,67.0_fp_kind,1.926235156557560_fp_kind,&
  68.0_fp_kind,28.174886_fp_kind,82.493269_fp_kind,14.624002_fp_kind,2.8027560_fp_kind,17.018515_fp_kind,2.1209950_fp_kind,0.00064000_fp_kind,11.9152560_fp_kind,114.529936_fp_kind,0.20751900_fp_kind,-77.135221_fp_kind,68.0_fp_kind,1.946913272263270_fp_kind,&
  69.0_fp_kind,28.925894_fp_kind,76.173796_fp_kind,14.904704_fp_kind,2.8148120_fp_kind,16.998117_fp_kind,2.0462030_fp_kind,0.00065600_fp_kind,11.4653750_fp_kind,111.411979_fp_kind,0.19937600_fp_kind,-70.839813_fp_kind,69.0_fp_kind,1.963724205103120_fp_kind,&
  70.0_fp_kind,29.676760_fp_kind,65.624068_fp_kind,15.160854_fp_kind,2.8302880_fp_kind,16.997850_fp_kind,1.9776300_fp_kind,0.00072000_fp_kind,11.0446220_fp_kind,108.139150_fp_kind,0.19211000_fp_kind,-60.313812_fp_kind,70.0_fp_kind,1.979258983014140_fp_kind,&
  71.0_fp_kind,30.122865_fp_kind,15.099346_fp_kind,56.314899_fp_kind,3.5409800_fp_kind,16.943730_fp_kind,1.8830900_fp_kind,10.3427640_fp_kind,0.00078000_fp_kind,89.5592480_fp_kind,0.18384900_fp_kind,-51.049417_fp_kind,71.0_fp_kind,1.995446352857520_fp_kind,&
  72.0_fp_kind,30.617033_fp_kind,15.145351_fp_kind,54.933548_fp_kind,4.0962530_fp_kind,16.896157_fp_kind,1.7956130_fp_kind,9.93446900_fp_kind,0.00073900_fp_kind,76.1897070_fp_kind,0.17591400_fp_kind,-49.719838_fp_kind,72.0_fp_kind,2.006728379573300_fp_kind,&
  73.0_fp_kind,31.066358_fp_kind,15.341823_fp_kind,49.278296_fp_kind,4.5776650_fp_kind,16.828321_fp_kind,1.7087320_fp_kind,9.61845500_fp_kind,0.00076000_fp_kind,66.3462020_fp_kind,0.16800200_fp_kind,-44.119025_fp_kind,73.0_fp_kind,2.014810640008000_fp_kind,&
  74.0_fp_kind,31.507901_fp_kind,15.682498_fp_kind,37.960127_fp_kind,4.8855090_fp_kind,16.792113_fp_kind,1.6294850_fp_kind,9.44644800_fp_kind,0.00089800_fp_kind,59.9806750_fp_kind,0.16079800_fp_kind,-32.864576_fp_kind,74.0_fp_kind,2.024233087057100_fp_kind,&
  75.0_fp_kind,31.888456_fp_kind,16.117103_fp_kind,42.390296_fp_kind,5.2116690_fp_kind,16.767591_fp_kind,1.5492380_fp_kind,9.23347400_fp_kind,0.00068900_fp_kind,54.5163710_fp_kind,0.15281500_fp_kind,-37.412681_fp_kind,75.0_fp_kind,2.032203945323960_fp_kind,&
  76.0_fp_kind,32.210298_fp_kind,16.678440_fp_kind,48.559907_fp_kind,5.4558390_fp_kind,16.735532_fp_kind,1.4735310_fp_kind,9.04969500_fp_kind,0.00051900_fp_kind,50.2102010_fp_kind,0.14577100_fp_kind,-43.677954_fp_kind,76.0_fp_kind,2.037562299152530_fp_kind,&
  77.0_fp_kind,32.004437_fp_kind,1.9754540_fp_kind,17.070104_fp_kind,15.939454_fp_kind,5.9900030_fp_kind,1.3537670_fp_kind,81.0141720_fp_kind,0.12809300_fp_kind,7.66119600_fp_kind,26.6594030_fp_kind,4.01889300_fp_kind,77.0_fp_kind,2.070931471354530_fp_kind,&
  78.0_fp_kind,31.273891_fp_kind,18.445441_fp_kind,17.063745_fp_kind,5.5559330_fp_kind,1.5752700_fp_kind,1.3169920_fp_kind,8.79715400_fp_kind,0.12474100_fp_kind,40.1779940_fp_kind,1.31699700_fp_kind,4.05039400_fp_kind,78.0_fp_kind,2.070307656542580_fp_kind,&
  79.0_fp_kind,16.777389_fp_kind,19.317156_fp_kind,32.979682_fp_kind,5.5954530_fp_kind,10.576854_fp_kind,0.1227370_fp_kind,8.62157000_fp_kind,1.25690200_fp_kind,38.0088210_fp_kind,0.00060100_fp_kind,-6.2790780_fp_kind,79.0_fp_kind,2.058834893082310_fp_kind,&
  80.0_fp_kind,16.839889_fp_kind,20.023823_fp_kind,28.428565_fp_kind,5.8815640_fp_kind,4.7147060_fp_kind,0.1159050_fp_kind,8.25692700_fp_kind,1.19525000_fp_kind,39.2472260_fp_kind,1.19525000_fp_kind,4.07647800_fp_kind,80.0_fp_kind,2.063026432193550_fp_kind,&
  81.0_fp_kind,16.630795_fp_kind,19.386615_fp_kind,32.808570_fp_kind,1.7471910_fp_kind,6.3568620_fp_kind,0.1107040_fp_kind,7.18140100_fp_kind,1.11973000_fp_kind,90.6602620_fp_kind,26.0149780_fp_kind,4.06693900_fp_kind,81.0_fp_kind,2.055981336260000_fp_kind,&
  82.0_fp_kind,16.419567_fp_kind,32.738592_fp_kind,6.5302470_fp_kind,2.3427420_fp_kind,19.916475_fp_kind,0.1054990_fp_kind,1.05504900_fp_kind,25.0258900_fp_kind,80.9065960_fp_kind,6.66444900_fp_kind,4.04982400_fp_kind,82.0_fp_kind,2.050009704660440_fp_kind,&
  83.0_fp_kind,16.282274_fp_kind,32.725137_fp_kind,6.6783020_fp_kind,2.6947500_fp_kind,20.576559_fp_kind,0.1011800_fp_kind,1.00228700_fp_kind,25.7141450_fp_kind,77.0575500_fp_kind,6.29188200_fp_kind,4.04091400_fp_kind,83.0_fp_kind,2.047846539848800_fp_kind,&
  84.0_fp_kind,16.289164_fp_kind,32.807170_fp_kind,21.095164_fp_kind,2.5059010_fp_kind,7.2545890_fp_kind,0.0981210_fp_kind,0.96626500_fp_kind,6.04662200_fp_kind,76.5980710_fp_kind,28.0961280_fp_kind,4.04655600_fp_kind,84.0_fp_kind,2.048640858343320_fp_kind,&
  85.0_fp_kind,16.011461_fp_kind,32.615549_fp_kind,8.1138990_fp_kind,2.8840820_fp_kind,21.377867_fp_kind,0.0926390_fp_kind,0.90441600_fp_kind,26.5432560_fp_kind,68.3729610_fp_kind,5.49951200_fp_kind,3.99568400_fp_kind,85.0_fp_kind,2.043577109058100_fp_kind,&
  86.0_fp_kind,16.070228_fp_kind,32.641105_fp_kind,21.489659_fp_kind,2.2992180_fp_kind,9.4801840_fp_kind,0.0904370_fp_kind,0.87640900_fp_kind,5.23968700_fp_kind,69.1884770_fp_kind,27.6326400_fp_kind,4.02097700_fp_kind,86.0_fp_kind,2.053343320831720_fp_kind,&
  87.0_fp_kind,16.007386_fp_kind,32.663830_fp_kind,21.594351_fp_kind,1.5984970_fp_kind,11.121192_fp_kind,0.0870310_fp_kind,0.84018700_fp_kind,4.95446700_fp_kind,199.805805_fp_kind,26.9051060_fp_kind,4.00347200_fp_kind,87.0_fp_kind,2.056402858312870_fp_kind,&
  88.0_fp_kind,32.563691_fp_kind,21.396671_fp_kind,11.298093_fp_kind,2.8346880_fp_kind,15.914965_fp_kind,0.8019800_fp_kind,4.59066600_fp_kind,22.7589730_fp_kind,160.404392_fp_kind,0.08354400_fp_kind,3.98177300_fp_kind,88.0_fp_kind,2.062350469636460_fp_kind,&
  89.0_fp_kind,15.914053_fp_kind,32.535042_fp_kind,21.553976_fp_kind,11.433394_fp_kind,3.6124090_fp_kind,0.0805110_fp_kind,0.77066900_fp_kind,4.35220600_fp_kind,21.3816220_fp_kind,130.500748_fp_kind,3.93921200_fp_kind,89.0_fp_kind,2.059606329205960_fp_kind,&
  90.0_fp_kind,15.784024_fp_kind,32.454898_fp_kind,21.849222_fp_kind,4.2390770_fp_kind,11.736191_fp_kind,0.0770670_fp_kind,0.73513700_fp_kind,4.09797600_fp_kind,109.464113_fp_kind,20.5121380_fp_kind,3.92253300_fp_kind,90.0_fp_kind,2.076093709574790_fp_kind,&
  91.0_fp_kind,32.740208_fp_kind,21.973674_fp_kind,12.957398_fp_kind,3.6838320_fp_kind,15.744058_fp_kind,0.7095450_fp_kind,4.05088100_fp_kind,19.2315420_fp_kind,117.255006_fp_kind,0.07404000_fp_kind,3.88606600_fp_kind,91.0_fp_kind,2.084768702621660_fp_kind,&
  92.0_fp_kind,15.679275_fp_kind,32.824305_fp_kind,13.660459_fp_kind,3.6872610_fp_kind,22.279435_fp_kind,0.0712060_fp_kind,0.68117700_fp_kind,18.2361570_fp_kind,112.500040_fp_kind,3.93032500_fp_kind,3.85444400_fp_kind,92.0_fp_kind,2.096286630784310_fp_kind/),&
  shape(xrayFF))
  !Ionic form factors
!! Ionic form factor objects
real(fp_kind), parameter :: ionicKnot(27) = &
  [0.00d0, 0.05d0, 0.10d0, 0.15d0, 0.20d0, 0.25d0, 0.30d0, 0.35d0, 0.40d0, &
   0.45d0, 0.50d0, 0.60d0, 0.70d0, 0.80d0, 0.90d0, 1.00d0, 1.20d0, 1.40d0, &
   1.60d0, 1.80d0, 2.00d0, 2.50d0, 3.00d0, 3.50d0, 4.00d0, 5.00d0, 6.00d0]
   
type :: t_ionicFF
  character(2) :: element
  integer      :: Z,dZ
  real(fp_kind)    :: fx(27)
  real(fp_kind)    :: fx__    !extrapolation parameter
  real(fp_kind)    :: fe0
end type t_ionicFF

 !! Ionic elastic form factors
type(t_ionicFF) :: ionicXrayFF(2,92)
!no data for H
data ionicXrayFF( 1, 1 ) / t_ionicFF('H ',  1 ,  0, &
    [1.00000d0, 0.00000d0, 0.00000d0, 0.00000d0, 0.00000d0, 0.00000d0, 0.00000d0, 0.00000d0, 0.00000d0,&
     0.00000d0, 0.00000d0, 0.00000d0, 0.00000d0, 0.00000d0, 0.00000d0, 0.00000d0, 0.00000d0, 0.00000d0, 0.00000d0, 0.00000d0,&
     0.00000d0, 0.00000d0, 0.00000d0, 0.00000d0, 0.00000d0, 0.00000d0, 0.00000d0], 0.0000000000000000d0, 0.00000d0) /
data ionicXrayFF( 2, 1 ) / t_ionicFF('H ',  1 ,  0, &
    [1.00000d0, 0.00000d0, 0.00000d0, 0.00000d0, 0.00000d0, 0.00000d0, 0.00000d0, 0.00000d0, 0.00000d0,&
     0.00000d0, 0.00000d0, 0.00000d0, 0.00000d0, 0.00000d0, 0.00000d0, 0.00000d0, 0.00000d0, 0.00000d0, 0.00000d0, 0.00000d0,&
     0.00000d0, 0.00000d0, 0.00000d0, 0.00000d0, 0.00000d0, 0.00000d0, 0.00000d0], 0.0000000000000000d0, 0.00000d0) /
data ionicXrayFF( 1, 2 ) / t_ionicFF('He',  2 ,  0, &
    [2.00000d0, 1.95720d0, 1.83730d0, 1.66280d0, 1.46070d0, 1.25450d0, 1.06060d0, 0.88770d0, 0.73870d0,&
     0.61340d0, 0.50930d0, 0.35320d0, 0.24830d0, 0.17740d0, 0.12900d0, 0.09540d0, 0.05460d0, 0.03310d0, 0.02100d0, 0.01390d0,&
     0.00950d0, 0.00420d0, 0.00210d0, 0.00120d0, 0.00070d0, 0.00030d0, 0.00010d0], 0.1800090004500987d-2, 0.41730d0) /
data ionicXrayFF( 2, 2 ) / t_ionicFF('He',  2 ,  0, &
    [2.00000d0, 1.95720d0, 1.83730d0, 1.66280d0, 1.46070d0, 1.25450d0, 1.06060d0, 0.88770d0, 0.73870d0,&
     0.61340d0, 0.50930d0, 0.35320d0, 0.24830d0, 0.17740d0, 0.12900d0, 0.09540d0, 0.05460d0, 0.03310d0, 0.02100d0, 0.01390d0,&
     0.00950d0, 0.00420d0, 0.00210d0, 0.00120d0, 0.00070d0, 0.00030d0, 0.00010d0], 0.1800090004500987d-2, 0.41730d0) /
data ionicXrayFF( 1, 3 ) / t_ionicFF('Li',  3 ,  0, &
    [3.00000d0, 2.70770d0, 2.21530d0, 1.90380d0, 1.74170d0, 1.62620d0, 1.51290d0, 1.39340d0, 1.27070d0,&
     1.14930d0, 1.03300d0, 0.82370d0, 0.65080d0, 0.51270d0, 0.40450d0, 0.32050d0, 0.20480d0, 0.13450d0, 0.09080d0, 0.06300d0,&
     0.04480d0, 0.02090d0, 0.01090d0, 0.00620d0, 0.00370d0, 0.00160d0, 0.00080d0], 0.9602560682843375d-2, 3.25560d0) /
data ionicXrayFF( 2, 3 ) / t_ionicFF('Li',  3 ,  1, &
    [2.00000d0, 1.98370d0, 1.93610d0, 1.86070d0, 1.76270d0, 1.64820d0, 1.52360d0, 1.39460d0, 1.26610d0,&
     1.14180d0, 1.02420d0, 0.81510d0, 0.64350d0, 0.50690d0, 0.39990d0, 0.31690d0, 0.20250d0, 0.13300d0, 0.08980d0, 0.06230d0,&
     0.04430d0, 0.02070d0, 0.01080d0, 0.00610d0, 0.00370d0, 0.00160d0, 0.00080d0], 0.9602560682843375d-2, 0.15690d0) /
data ionicXrayFF( 1, 4 ) / t_ionicFF('Be',  4 ,  0, &
    [4.00000d0, 3.70690d0, 3.06570d0, 2.46310d0, 2.06020d0, 1.82790d0, 1.69250d0, 1.59980d0, 1.52070d0,&
     1.44290d0, 1.36260d0, 1.19570d0, 1.03030d0, 0.87680d0, 0.74030d0, 0.62250d0, 0.43890d0, 0.31120d0, 0.22330d0, 0.16250d0,&
     0.12020d0, 0.06030d0, 0.03280d0, 0.01920d0, 0.01190d0, 0.00520d0, 0.00260d0], 0.2341521989293227d-1, 3.03830d0) /
data ionicXrayFF( 2, 4 ) / t_ionicFF('Be',  4 ,  2, &
    [2.00000d0, 1.99150d0, 1.96630d0, 1.92540d0, 1.87040d0, 1.80320d0, 1.72610d0, 1.64130d0, 1.55140d0,&
     1.45840d0, 1.36440d0, 1.17980d0, 1.00750d0, 0.85300d0, 0.71820d0, 0.60310d0, 0.42480d0, 0.30120d0, 0.21620d0, 0.15740d0,&
     0.11640d0, 0.05840d0, 0.03180d0, 0.01860d0, 0.01150d0, 0.00500d0, 0.00250d0], 0.2251407129455885d-1, 0.08170d0) /
data ionicXrayFF( 1, 5 ) / t_ionicFF('B ',  5 ,  0, &
    [5.00000d0, 4.72460d0, 4.06030d0, 3.31660d0, 2.69940d0, 2.26320d0, 1.97930d0, 1.79920d0, 1.68100d0,&
     1.59600d0, 1.52670d0, 1.40190d0, 1.27610d0, 1.14750d0, 1.02080d0, 0.90070d0, 0.69060d0, 0.52470d0, 0.39840d0, 0.30390d0,&
     0.23350d0, 0.12580d0, 0.07190d0, 0.04340d0, 0.02750d0, 0.01240d0, 0.00630d0], 0.4541722570439788d-1, 2.78500d0) /
data ionicXrayFF( 2, 5 ) / t_ionicFF('B ',  5 ,  0, &
    [5.00000d0, 4.72460d0, 4.06030d0, 3.31660d0, 2.69940d0, 2.26320d0, 1.97930d0, 1.79920d0, 1.68100d0,&
     1.59600d0, 1.52670d0, 1.40190d0, 1.27610d0, 1.14750d0, 1.02080d0, 0.90070d0, 0.69060d0, 0.52470d0, 0.39840d0, 0.30390d0,&
     0.23350d0, 0.12580d0, 0.07190d0, 0.04340d0, 0.02750d0, 0.01240d0, 0.00630d0], 0.4541722570439788d-1, 2.78500d0) /
data ionicXrayFF( 1, 6 ) / t_ionicFF('C ',  6 ,  0, &
    [6.00000d0, 5.75180d0, 5.11530d0, 4.32220d0, 3.56980d0, 2.95580d0, 2.49770d0, 2.17340d0, 1.94950d0,&
     1.79490d0, 1.68510d0, 1.53680d0, 1.42580d0, 1.32240d0, 1.21870d0, 1.11450d0, 0.91410d0, 0.73670d0, 0.58840d0, 0.46870d0,&
     0.37360d0, 0.21600d0, 0.12960d0, 0.08100d0, 0.05260d0, 0.02450d0, 0.01280d0], 0.7696419027258372d-1, 2.47090d0) /
data ionicXrayFF( 2, 6 ) / t_ionicFF('C ',  6 ,  0, &
    [6.00000d0, 5.75180d0, 5.11530d0, 4.32220d0, 3.56980d0, 2.95580d0, 2.49770d0, 2.17340d0, 1.94950d0,&
     1.79490d0, 1.68510d0, 1.53680d0, 1.42580d0, 1.32240d0, 1.21870d0, 1.11450d0, 0.91410d0, 0.73670d0, 0.58840d0, 0.46870d0,&
     0.37360d0, 0.21600d0, 0.12960d0, 0.08100d0, 0.05260d0, 0.02450d0, 0.01280d0], 0.7696419027258372d-1, 2.47090d0) /
data ionicXrayFF( 1, 7 ) / t_ionicFF('N ',  7 ,  0, &
    [7.00000d0, 6.77650d0, 6.18100d0, 5.38660d0, 4.56480d0, 3.82680d0, 3.21970d0, 2.74750d0, 2.39290d0,&
     2.13220d0, 1.94180d0, 1.69740d0, 1.55100d0, 1.44510d0, 1.35330d0, 1.26500d0, 1.09000d0, 0.92180d0, 0.76910d0, 0.63670d0,&
     0.52510d0, 0.32460d0, 0.20440d0, 0.13240d0, 0.08830d0, 0.04270d0, 0.02270d0], 0.1171226692273564d0, 2.20340d0) /
data ionicXrayFF( 2, 7 ) / t_ionicFF('N ',  7 ,  0, &
    [7.00000d0, 6.77650d0, 6.18100d0, 5.38660d0, 4.56480d0, 3.82680d0, 3.21970d0, 2.74750d0, 2.39290d0,&
     2.13220d0, 1.94180d0, 1.69740d0, 1.55100d0, 1.44510d0, 1.35330d0, 1.26500d0, 1.09000d0, 0.92180d0, 0.76910d0, 0.63670d0,&
     0.52510d0, 0.32460d0, 0.20440d0, 0.13240d0, 0.08830d0, 0.04270d0, 0.02270d0], 0.1171226692273564d0, 2.20340d0) /
data ionicXrayFF( 1, 8 ) / t_ionicFF('O ',  8 ,  0, &
    [8.00000d0, 7.79740d0, 7.24390d0, 6.47060d0, 5.62150d0, 4.80640d0, 4.08720d0, 3.48730d0, 3.00540d0,&
     2.62790d0, 2.33710d0, 1.94550d0, 1.71440d0, 1.56820d0, 1.46350d0, 1.37720d0, 1.22140d0, 1.07070d0, 0.92610d0, 0.79270d0,&
     0.67390d0, 0.44340d0, 0.29260d0, 0.19630d0, 0.13450d0, 0.06750d0, 0.03680d0], 0.1663652802893338d0, 1.98390d0) /
data ionicXrayFF( 2, 8 ) / t_ionicFF('O ',  8 , -2, &
    [10.0000d0, 9.58840d0, 8.53450d0, 7.21880d0, 5.95580d0, 4.89340d0, 4.05740d0, 3.41900d0, 2.93640d0,&
     2.57200d0, 2.29630d0, 1.92750d0, 1.70850d0, 1.56780d0, 1.46440d0, 1.37740d0, 1.21910d0, 1.06680d0, 0.92150d0, 0.78810d0,&
     0.66960d0, 0.44040d0, 0.29070d0, 0.19510d0, 0.13320d0, 0.06860d0, 0.03510d0], 0.1586460595864310d0, 4.09920d0) /
data ionicXrayFF( 1, 9 ) / t_ionicFF('F ',  9 ,  0, &
    [9.00000d0, 8.81520d0, 8.30110d0, 7.55880d0, 6.70800d0, 5.84990d0, 5.05270d0, 4.35150d0, 3.75810d0,&
     3.26910d0, 2.87380d0, 2.30860d0, 1.95650d0, 1.73470d0, 1.58810d0, 1.48250d0, 1.32390d0, 1.18680d0, 1.05490d0, 0.92840d0,&
     0.81030d0, 0.56430d0, 0.38940d0, 0.27030d0, 0.19020d0, 0.09930d0, 0.05520d0], 0.2221625972632069d0, 1.80170d0) /
data ionicXrayFF( 2, 9 ) / t_ionicFF('F ',  9 , -1, &
    [10.0000d0, 9.73380d0, 9.01570d0, 8.03240d0, 6.97420d0, 5.97120d0, 5.08780d0, 4.34300d0, 3.73180d0,&
     3.23890d0, 2.84610d0, 2.29100d0, 1.94750d0, 1.73120d0, 1.58720d0, 1.48250d0, 1.32360d0, 1.18560d0, 1.05300d0, 0.92620d0,&
     0.80800d0, 0.56250d0, 0.38810d0, 0.26950d0, 0.18950d0, 0.09940d0, 0.05470d0], 0.2201379495377509d0, 2.61590d0) /
data ionicXrayFF( 1, 10) / t_ionicFF('Ne',  10,  0, &
    [10.0000d0, 9.83030d0, 9.35190d0, 8.64420d0, 7.80620d0, 6.92910d0, 6.08090d0, 5.30390d0, 4.61870d0,&
     4.03080d0, 3.53650d0, 2.79120d0, 2.29640d0, 1.97200d0, 1.75720d0, 1.60980d0, 1.41800d0, 1.28080d0, 1.15860d0, 1.04160d0,&
     0.92920d0, 0.68080d0, 0.48960d0, 0.35140d0, 0.25400d0, 0.13770d0, 0.07870d0], 0.2855674155604575d0, 1.64940d0) /
data ionicXrayFF( 2, 10) / t_ionicFF('Ne',  10,  0, &
    [10.0000d0, 9.83030d0, 9.35190d0, 8.64420d0, 7.80620d0, 6.92910d0, 6.08090d0, 5.30390d0, 4.61870d0,&
     4.03080d0, 3.53650d0, 2.79120d0, 2.29640d0, 1.97200d0, 1.75720d0, 1.60980d0, 1.41800d0, 1.28080d0, 1.15860d0, 1.04160d0,&
     0.92920d0, 0.68080d0, 0.48960d0, 0.35140d0, 0.25400d0, 0.13770d0, 0.07870d0], 0.2855674155604575d0, 1.64940d0) /
data ionicXrayFF( 1, 11) / t_ionicFF('Na',  11,  0, &
    [11.0000d0, 10.5680d0, 9.76070d0, 9.02740d0, 8.33640d0, 7.61960d0, 6.88260d0, 6.15720d0, 5.47300d0,&
     4.84910d0, 4.29490d0, 3.39890d0, 2.75470d0, 2.30590d0, 1.99750d0, 1.78460d0, 1.52410d0, 1.36710d0, 1.24650d0, 1.13750d0,&
     1.03300d0, 0.79170d0, 0.59200d0, 0.43930d0, 0.32340d0, 0.18440d0, 0.10670d0], 0.3526204180551389d0, 4.73870d0) /
data ionicXrayFF( 2, 11) / t_ionicFF('Na',  11,  1, &
    [10.0000d0, 9.88320d0, 9.54630d0, 9.02620d0, 8.37460d0, 7.64750d0, 6.89610d0, 6.16140d0, 5.47240d0,&
     4.84640d0, 4.29170d0, 3.39650d0, 2.75350d0, 2.30580d0, 1.99780d0, 1.78520d0, 1.52460d0, 1.36730d0, 1.24640d0, 1.13710d0,&
     1.03250d0, 0.79090d0, 0.59120d0, 0.43800d0, 0.32470d0, 0.18270d0, 0.10740d0], 0.3549565760240938d0, 1.12850d0) /
data ionicXrayFF( 1, 12) / t_ionicFF('Mg',  12,  0, &
    [12.0000d0, 11.5076d0, 10.4731d0, 9.50270d0, 8.73640d0, 8.07870d0, 7.44790d0, 6.81830d0, 6.19720d0,&
     5.59700d0, 5.03540d0, 4.06730d0, 3.29810d0, 2.72960d0, 2.31740d0, 2.02280d0, 1.66010d0, 1.45910d0, 1.32610d0, 1.21900d0,&
     1.12100d0, 0.89210d0, 0.69120d0, 0.52840d0, 0.39900d0, 0.23720d0, 0.13940d0], 0.4231151881017823d0, 5.17810d0) /
data ionicXrayFF( 2, 12) / t_ionicFF('Mg',  12,  2, &
    [10.0000d0, 9.91390d0, 9.66250d0, 9.26550d0, 8.75230d0, 8.15710d0, 7.51490d0, 6.85760d0, 6.21150d0,&
     5.59680d0, 5.02680d0, 4.04800d0, 3.28900d0, 2.72480d0, 2.31600d0, 2.02340d0, 1.66210d0, 1.46050d0, 1.32650d0, 1.21850d0,&
     1.11980d0, 0.89020d0, 0.68920d0, 0.52600d0, 0.39980d0, 0.23360d0, 0.14090d0], 0.4277221711597079d0, 0.83000d0) /
data ionicXrayFF( 1, 13) / t_ionicFF('Al',  13,  0, &
    [13.0000d0, 12.4386d0, 11.2290d0, 10.0592d0, 9.15870d0, 8.46580d0, 7.87430d0, 7.31720d0, 6.76800d0,&
     6.22430d0, 5.69430d0, 4.71420d0, 3.88490d0, 3.22200d0, 2.71270d0, 2.33110d0, 1.84170d0, 1.57170d0, 1.40850d0, 1.29260d0,&
     1.19610d0, 0.97990d0, 0.78360d0, 0.61600d0, 0.47690d0, 0.29360d0, 0.17720d0], 0.4974888479895156d0, 5.86650d0) /
data ionicXrayFF( 2, 13) / t_ionicFF('Al',  13,  3, &
    [10.0000d0, 9.93360d0, 9.73830d0, 9.42570d0, 9.01370d0, 8.52390d0, 7.98000d0, 7.40530d0, 6.82090d0,&
     6.24500d0, 5.69160d0, 4.69050d0, 3.86040d0, 3.20400d0, 2.70180d0, 2.32600d0, 1.84270d0, 1.57400d0, 1.41020d0, 1.29310d0,&
     1.19550d0, 0.97760d0, 0.78080d0, 0.61280d0, 0.47700d0, 0.28900d0, 0.17890d0], 0.5023281933687471d0, 0.63920d0) /
data ionicXrayFF( 1, 14) / t_ionicFF('Si',  14,  0, &
    [14.0000d0, 13.4381d0, 12.1415d0, 10.7741d0, 9.67410d0, 8.85860d0, 8.23100d0, 7.69870d0, 7.20410d0,&
     6.72080d0, 6.24220d0, 5.31460d0, 4.47200d0, 3.75200d0, 3.16530d0, 2.70300d0, 2.07650d0, 1.71710d0, 1.50530d0, 1.36770d0,&
     1.26480d0, 1.05590d0, 0.86770d0, 0.69970d0, 0.55510d0, 0.35290d0, 0.21950d0], 0.5734189615761451d0, 5.75350d0) /
data ionicXrayFF( 2, 14) / t_ionicFF('Si',  14,  0, &
    [14.0000d0, 13.4381d0, 12.1415d0, 10.7741d0, 9.67410d0, 8.85860d0, 8.23100d0, 7.69870d0, 7.20410d0,&
     6.72080d0, 6.24220d0, 5.31460d0, 4.47200d0, 3.75200d0, 3.16530d0, 2.70300d0, 2.07650d0, 1.71710d0, 1.50530d0, 1.36770d0,&
     1.26480d0, 1.05590d0, 0.86770d0, 0.69970d0, 0.55510d0, 0.35290d0, 0.21950d0], 0.5734189615761451d0, 5.75350d0) /
data ionicXrayFF( 1, 15) / t_ionicFF('P ',  15,  0, &
    [15.0000d0, 14.4575d0, 13.1369d0, 11.6278d0, 10.3254d0, 9.33410d0, 8.59980d0, 8.03010d0, 7.54830d0,&
     7.10550d0, 6.67650d0, 5.83170d0, 5.02150d0, 4.28540d0, 3.65010d0, 3.12320d0, 2.36470d0, 1.90330d0, 1.62640d0, 1.45310d0,&
     1.33390d0, 1.12250d0, 0.94280d0, 0.77800d0, 0.63150d0, 0.41390d0, 0.26550d0], 0.6486816654789749d0, 5.47380d0) /
data ionicXrayFF( 2, 15) / t_ionicFF('P ',  15,  0, &
    [15.0000d0, 14.4575d0, 13.1369d0, 11.6278d0, 10.3254d0, 9.33410d0, 8.59980d0, 8.03010d0, 7.54830d0,&
     7.10550d0, 6.67650d0, 5.83170d0, 5.02150d0, 4.28540d0, 3.65010d0, 3.12320d0, 2.36470d0, 1.90330d0, 1.62640d0, 1.45310d0,&
     1.33390d0, 1.12250d0, 0.94280d0, 0.77800d0, 0.63150d0, 0.41390d0, 0.26550d0], 0.6486816654789749d0, 5.47380d0) /
data ionicXrayFF( 1, 16) / t_ionicFF('S ',  16,  0, &
    [16.0000d0, 15.4828d0, 14.1735d0, 12.5781d0, 11.1041d0, 9.92390d0, 9.03820d0, 8.37600d0, 7.85730d0,&
     7.41900d0, 7.01940d0, 6.25600d0, 5.50710d0, 4.79140d0, 4.13950d0, 3.57120d0, 2.70010d0, 2.13320d0, 1.77910d0, 1.55720d0,&
     1.41100d0, 1.18270d0, 1.00940d0, 0.85010d0, 0.70450d0, 0.47590d0, 0.31460d0], 0.7220472541344236d0, 5.16400d0) /
data ionicXrayFF( 2, 16) / t_ionicFF('S ',  16,  0, &
    [16.0000d0, 15.4828d0, 14.1735d0, 12.5781d0, 11.1041d0, 9.92390d0, 9.03820d0, 8.37600d0, 7.85730d0,&
     7.41900d0, 7.01940d0, 6.25600d0, 5.50710d0, 4.79140d0, 4.13950d0, 3.57120d0, 2.70010d0, 2.13320d0, 1.77910d0, 1.55720d0,&
     1.41100d0, 1.18270d0, 1.00940d0, 0.85010d0, 0.70450d0, 0.47590d0, 0.31460d0], 0.7220472541344236d0, 5.16400d0) /
data ionicXrayFF( 1, 17) / t_ionicFF('Cl',  17,  0, &
    [17.0000d0, 16.5099d0, 15.2319d0, 13.5939d0, 11.9887d0, 10.6318d0, 9.57580d0, 8.78240d0, 8.18210d0,&
     7.70760d0, 7.30650d0, 6.59680d0, 5.91690d0, 5.24730d0, 4.60850d0, 4.02430d0, 3.07120d0, 2.40540d0, 1.96780d0, 1.68640d0,&
     1.50260d0, 1.24080d0, 1.06890d0, 0.91560d0, 0.77300d0, 0.53780d0, 0.36560d0], 0.7912278170538229d0, 4.85660d0) /
data ionicXrayFF( 2, 17) / t_ionicFF('Cl',  17, -1, &
    [18.0000d0, 17.3613d0, 15.7140d0, 13.8027d0, 12.0125d0, 10.5850d0, 9.52150d0, 8.74280d0, 8.15950d0,&
     7.69780d0, 7.30490d0, 6.60190d0, 5.92220d0, 5.25110d0, 4.61090d0, 4.02580d0, 3.07210d0, 2.40620d0, 1.96850d0, 1.68700d0,&
     1.50300d0, 1.24080d0, 1.06870d0, 0.91540d0, 0.77210d0, 0.53870d0, 0.36450d0], 0.7887950467373983d0, 6.38580d0) /
data ionicXrayFF( 1, 18) / t_ionicFF('Ar',  18,  0, &
    [18.0000d0, 17.5361d0, 16.2988d0, 14.6489d0, 12.9510d0, 11.4426d0, 10.2179d0, 9.27360d0, 8.55920d0,&
     8.01240d0, 7.57660d0, 6.87620d0, 6.25330d0, 5.64090d0, 5.03730d0, 4.46150d0, 3.46310d0, 2.71380d0, 2.19290d0, 1.84500d0,&
     1.61450d0, 1.30110d0, 1.12300d0, 0.97470d0, 0.83640d0, 0.59870d0, 0.41790d0], 0.8556657054618029d0, 4.57120d0) /
data ionicXrayFF( 2, 18) / t_ionicFF('Ar',  18,  0, &
    [18.0000d0, 17.5361d0, 16.2988d0, 14.6489d0, 12.9510d0, 11.4426d0, 10.2179d0, 9.27360d0, 8.55920d0,&
     8.01240d0, 7.57660d0, 6.87620d0, 6.25330d0, 5.64090d0, 5.03730d0, 4.46150d0, 3.46310d0, 2.71380d0, 2.19290d0, 1.84500d0,&
     1.61450d0, 1.30110d0, 1.12300d0, 0.97470d0, 0.83640d0, 0.59870d0, 0.41790d0], 0.8556657054618029d0, 4.57120d0) /
data ionicXrayFF( 1, 19) / t_ionicFF('K ',  19,  0, &
    [19.0000d0, 18.2046d0, 16.7341d0, 15.2444d0, 13.7301d0, 12.2706d0, 10.9786d0, 9.90990d0, 9.06310d0,&
     8.40470d0, 7.89000d0, 7.12640d0, 6.52430d0, 5.96320d0, 5.40730d0, 4.86030d0, 3.85620d0, 3.04680d0, 2.45000d0, 2.03300d0,&
     1.74940d0, 1.36820d0, 1.17510d0, 1.03010d0, 0.89330d0, 0.65900d0, 0.47090d0], 0.9149068222417682d0, 8.89660d0) /
data ionicXrayFF( 2, 19) / t_ionicFF('K ',  19,  1, &
    [18.0000d0, 17.6487d0, 16.6780d0, 15.2987d0, 13.7618d0, 12.2773d0, 10.9744d0, 9.90310d0, 9.05720d0,&
     8.40070d0, 7.88790d0, 7.12660d0, 6.52510d0, 5.96390d0, 5.40770d0, 4.86030d0, 3.85600d0, 3.04670d0, 2.45000d0, 2.03330d0,&
     1.74970d0, 1.36770d0, 1.17460d0, 1.02860d0, 0.89510d0, 0.65780d0, 0.47140d0], 0.9159029824163696d0, 3.43000d0) /
data ionicXrayFF( 1, 20) / t_ionicFF('Ca',  20,  0, &
    [20.0000d0, 19.0915d0, 17.3321d0, 15.7245d0, 14.3063d0, 12.9634d0, 11.7074d0, 10.5924d0, 9.65180d0,&
     8.88690d0, 8.27660d0, 7.39300d0, 6.76330d0, 6.22950d0, 5.71860d0, 5.21080d0, 4.23480d0, 3.39260d0, 2.73340d0, 2.25030d0,&
     1.90980d0, 1.44460d0, 1.22660d0, 1.08060d0, 0.94580d0, 0.71890d0, 0.52290d0], 0.9664888510096503d0, 9.83710d0) /
data ionicXrayFF( 2, 20) / t_ionicFF('Ca',  20,  2, &
    [18.0000d0, 17.7214d0, 16.9355d0, 15.7755d0, 14.4144d0, 13.0188d0, 11.7149d0, 10.5766d0, 9.63040d0,&
     8.86850d0, 8.26400d0, 7.39060d0, 6.76540d0, 6.23230d0, 5.72030d0, 5.21130d0, 4.23380d0, 3.39160d0, 2.73290d0, 2.25040d0,&
     1.91020d0, 1.44460d0, 1.22590d0, 1.07820d0, 0.94870d0, 0.71500d0, 0.52440d0], 0.9693359896485845d0, 2.70750d0) /
data ionicXrayFF( 1, 21) / t_ionicFF('Sc',  21,  0, &
    [21.0000d0, 20.1312d0, 18.3542d0, 16.6416d0, 15.1315d0, 13.7302d0, 12.4228d0, 11.2449d0, 10.2274d0,&
     9.37930d0, 8.68910d0, 7.68390d0, 6.99800d0, 6.46140d0, 5.97670d0, 5.50290d0, 4.57190d0, 3.72440d0, 3.02390d0, 2.48570d0,&
     2.09140d0, 1.53400d0, 1.28040d0, 1.12730d0, 0.99540d0, 0.77370d0, 0.57470d0], 0.1012920250865356d1, 9.25020d0) /
data ionicXrayFF( 2, 21) / t_ionicFF('Sc',  21,  3, &
    [18.0000d0, 17.7721d0, 17.1207d0, 16.1347d0, 14.9363d0, 13.6534d0, 12.3961d0, 11.2429d0, 10.2375d0,&
     9.39350d0, 8.70280d0, 7.69210d0, 7.00270d0, 6.46650d0, 5.98400d0, 5.51280d0, 4.58430d0, 3.73590d0, 3.03300d0, 2.49230d0,&
     2.09590d0, 1.53500d0, 1.27980d0, 1.12500d0, 0.99790d0, 0.76940d0, 0.57650d0], 0.1016182338972264d1, 2.20780d0) /
data ionicXrayFF( 1, 22) / t_ionicFF('Ti',  22,  0, &
    [22.0000d0, 21.1709d0, 19.4075d0, 17.6297d0, 16.0374d0, 14.5667d0, 13.1953d0, 11.9477d0, 10.8520d0,&
     9.92080d0, 9.14910d0, 8.00810d0, 7.24180d0, 6.67780d0, 6.20170d0, 5.75380d0, 4.87390d0, 4.04050d0, 3.31710d0, 2.73530d0,&
     2.29210d0, 1.63790d0, 1.33920d0, 1.17290d0, 1.04150d0, 0.82500d0, 0.62540d0], 0.1053324974502452d1, 8.72700d0) /
data ionicXrayFF( 2, 22) / t_ionicFF('Ti',  22,  4, &
    [18.0000d0, 17.8093d0, 17.2595d0, 16.4123d0, 15.3561d0, 14.1890d0, 13.0027d0, 11.8707d0, 10.8432d0,&
     9.94650d0, 9.18700d0, 8.03900d0, 7.25840d0, 6.68810d0, 6.21360d0, 5.77090d0, 4.90000d0, 4.06820d0, 3.34070d0, 2.75310d0,&
     2.30430d0, 1.64120d0, 1.33900d0, 1.17060d0, 1.04350d0, 0.82060d0, 0.62740d0], 0.1056792341596257d1, 1.84290d0) /
data ionicXrayFF( 1, 23) / t_ionicFF('V ',  23,  0, &
    [23.0000d0, 22.2080d0, 20.4716d0, 18.6538d0, 16.9942d0, 15.4567d0, 14.0197d0, 12.7015d0, 11.5283d0,&
     10.5147d0, 9.66040d0, 8.37360d0, 7.50740d0, 6.89370d0, 6.40750d0, 5.97360d0, 5.14150d0, 4.33550d0, 3.60560d0, 2.99280d0,&
     2.50760d0, 1.75690d0, 1.40510d0, 1.21920d0, 1.08510d0, 0.87290d0, 0.67470d0], 0.1087967462923231d1, 8.26330d0) /
data ionicXrayFF( 2, 23) / t_ionicFF('V ',  23,  5, &
    [18.0000d0, 17.8377d0, 17.3667d0, 16.6314d0, 15.6972d0, 14.6399d0, 13.5341d0, 12.4456d0, 11.4239d0,&
     10.5016d0, 9.69480d0, 8.42730d0, 7.54400d0, 6.91530d0, 6.42530d0, 5.99610d0, 5.17910d0, 4.37990d0, 3.64680d0, 3.02590d0,&
     2.53170d0, 1.76470d0, 1.40600d0, 1.21710d0, 1.08650d0, 0.86860d0, 0.67680d0], 0.1091456422018346d1, 1.56580d0) /
data ionicXrayFF( 1, 24) / t_ionicFF('Cr',  24,  0, &
    [24.0000d0, 23.3268d0, 21.7816d0, 20.0093d0, 18.2458d0, 16.5480d0, 14.9559d0, 13.5062d0, 12.2233d0,&
     11.1160d0, 10.1795d0, 8.75630d0, 7.79190d0, 7.11900d0, 6.60790d0, 6.17380d0, 5.37470d0, 4.59980d0, 3.87620d0, 3.24590d0,&
     2.72890d0, 1.88940d0, 1.47950d0, 1.26770d0, 1.12780d0, 0.91640d0, 0.72250d0], 0.1117388035656745d1, 6.95500d0) /
data ionicXrayFF( 2, 24) / t_ionicFF('Cr',  24,  4, &
    [20.0000d0, 19.8015d0, 19.2278d0, 18.3389d0, 17.2207d0, 15.9689d0, 14.6743d0, 13.4121d0, 12.2370d0,&
     11.1824d0, 10.2635d0, 8.82440d0, 7.82810d0, 7.13320d0, 6.61360d0, 6.18040d0, 5.39270d0, 4.62600d0, 3.90330d0, 3.26940d0,&
     2.74700d0, 1.89620d0, 1.48080d0, 1.26660d0, 1.12890d0, 0.91360d0, 0.72400d0], 0.1119780030933150d1, 1.91670d0) /
data ionicXrayFF( 1, 25) / t_ionicFF('Mn',  25,  0, &
    [25.0000d0, 24.2739d0, 22.6079d0, 20.7569d0, 19.0021d0, 17.3526d0, 15.7955d0, 14.3450d0, 13.0251d0,&
     11.8535d0, 10.8369d0, 9.24410d0, 8.13720d0, 7.36920d0, 6.80880d0, 6.36040d0, 5.58760d0, 4.85150d0, 4.14560d0, 3.50750d0,&
     2.96470d0, 2.03840d0, 1.56400d0, 1.32050d0, 1.16910d0, 0.95960d0, 0.76750d0], 0.1140204271123480d1, 7.47720d0) /
data ionicXrayFF( 2, 25) / t_ionicFF('Mn',  25,  2, &
    [23.0000d0, 22.7058d0, 21.8713d0, 20.6222d0, 19.1174d0, 17.5077d0, 15.9114d0, 14.4095d0, 13.0493d0,&
     11.8528d0, 10.8237d0, 9.22750d0, 8.12750d0, 7.36610d0, 6.80930d0, 6.36180d0, 5.58700d0, 4.84850d0, 4.14160d0, 3.50380d0,&
     2.96190d0, 2.03770d0, 1.56390d0, 1.31960d0, 1.17100d0, 0.95600d0, 0.76910d0], 0.1142656690424218d1, 2.85540d0) /
data ionicXrayFF( 1, 26) / t_ionicFF('Fe',  26,  0, &
    [26.0000d0, 25.3031d0, 23.6752d0, 21.8228d0, 20.0362d0, 18.3423d0, 16.7335d0, 15.2239d0, 13.8370d0,&
     12.5919d0, 11.4977d0, 9.75110d0, 8.51140d0, 7.64530d0, 7.02390d0, 6.54660d0, 5.77690d0, 5.07270d0, 4.38990d0, 3.75480d0,&
     3.19690d0, 2.19800d0, 1.65870d0, 1.37830d0, 1.21190d0, 0.99900d0, 0.81080d0], 0.1158782335286553d1, 7.14030d0) /
data ionicXrayFF( 2, 26) / t_ionicFF('Fe',  26,  2, &
    [24.0000d0, 23.7101d0, 22.8850d0, 21.6418d0, 20.1310d0, 18.4985d0, 16.8616d0, 15.3031d0, 13.8740d0,&
     12.6002d0, 11.4899d0, 9.73470d0, 8.49990d0, 7.64030d0, 7.02330d0, 6.54780d0, 5.77700d0, 5.07030d0, 4.38610d0, 3.75090d0,&
     3.19360d0, 2.19690d0, 1.65840d0, 1.37760d0, 1.21380d0, 0.99570d0, 0.81230d0], 0.1160995247680411d1, 2.81090d0) /
data ionicXrayFF( 1, 27) / t_ionicFF('Co',  27,  0, &
    [27.0000d0, 26.3304d0, 24.7418d0, 22.8954d0, 21.0862d0, 19.3554d0, 17.7011d0, 16.1376d0, 14.6884d0,&
     13.3738d0, 12.2052d0, 10.3067d0, 8.92950d0, 7.95490d0, 7.25920d0, 6.73930d0, 5.95210d0, 5.27200d0, 4.61510d0, 3.99050d0,&
     3.42590d0, 2.36740d0, 1.76380d0, 1.44240d0, 1.25680d0, 1.03650d0, 0.85180d0], 0.1172730818947386d1, 6.83050d0) /
data ionicXrayFF( 2, 27) / t_ionicFF('Co',  27,  2, &
    [25.0000d0, 24.7152d0, 23.9018d0, 22.6685d0, 21.1575d0, 19.5087d0, 17.8382d0, 16.2299d0, 14.7378d0,&
     13.3917d0, 12.2037d0, 10.2914d0, 8.91650d0, 7.94810d0, 7.25730d0, 6.73990d0, 5.95270d0, 5.27030d0, 4.61150d0, 3.98650d0,&
     3.42230d0, 2.36580d0, 1.76340d0, 1.44180d0, 1.25850d0, 1.03340d0, 0.85330d0], 0.1174863367078835d1, 2.75950d0) /
data ionicXrayFF( 1, 28) / t_ionicFF('Ni',  28,  0, &
    [28.0000d0, 27.3557d0, 25.8062d0, 23.9710d0, 22.1461d0, 20.3850d0, 18.6911d0, 17.0791d0, 15.5728d0,&
     14.1934d0, 12.9543d0, 10.9081d0, 9.39150d0, 8.30100d0, 7.52010d0, 6.94530d0, 6.11960d0, 5.45300d0, 4.82120d0, 4.21240d0,&
     3.64860d0, 2.54400d0, 1.87890d0, 1.51360d0, 1.30480d0, 1.07260d0, 0.89070d0], 0.1182811802591736d1, 6.54660d0) /
data ionicXrayFF( 2, 28) / t_ionicFF('Ni',  28,  2, &
    [26.0000d0, 25.7205d0, 24.9200d0, 23.6992d0, 22.1919d0, 20.5324d0, 18.8345d0, 17.1829d0, 15.6340d0,&
     14.2211d0, 12.9597d0, 10.8946d0, 9.37770d0, 8.29260d0, 7.51680d0, 6.94520d0, 6.12050d0, 5.45190d0, 4.81810d0, 4.20850d0,&
     3.64470d0, 2.54210d0, 1.87830d0, 1.51300d0, 1.30640d0, 1.06970d0, 0.89210d0], 0.1184732126059195d1, 2.70570d0) /
data ionicXrayFF( 1, 29) / t_ionicFF('Cu',  29,  0, &
    [29.0000d0, 28.3793d0, 26.8682d0, 25.0479d0, 23.2132d0, 21.4278d0, 19.6997d0, 18.0447d0, 16.4863d0,&
     15.0468d0, 13.7414d0, 11.5528d0, 9.89710d0, 8.68580d0, 7.81070d0, 7.17020d0, 6.28540d0, 5.61980d0, 5.00950d0, 4.41950d0,&
     3.86210d0, 2.72550d0, 2.00330d0, 1.59220d0, 1.35680d0, 1.10790d0, 0.92760d0], 0.1189552727946300d1, 6.28510d0) /
data ionicXrayFF( 2, 29) / t_ionicFF('Cu',  29,  2, &
    [27.0000d0, 26.7260d0, 25.9390d0, 24.7325d0, 23.2323d0, 21.5668d0, 19.8471d0, 18.1582d0, 16.5586d0,&
     15.0844d0, 13.7542d0, 11.5420d0, 9.88300d0, 8.67590d0, 7.80590d0, 7.16910d0, 6.28650d0, 5.61930d0, 5.00700d0, 4.41580d0,&
     3.85820d0, 2.72310d0, 2.00250d0, 1.59160d0, 1.35830d0, 1.10520d0, 0.92900d0], 0.1191407502404608d1, 2.65070d0) /
data ionicXrayFF( 1, 30) / t_ionicFF('Zn',  30,  0, &
    [30.0000d0, 29.6043d0, 27.9278d0, 26.1254d0, 24.2858d0, 22.4812d0, 20.7240d0, 19.0308d0, 17.4253d0,&
     15.9305d0, 14.5630d0, 12.2384d0, 10.4453d0, 9.11020d0, 8.13400d0, 7.41860d0, 6.45530d0, 5.77660d0, 5.18200d0, 4.61130d0,&
     4.06490d0, 2.90910d0, 2.13590d0, 1.67850d0, 1.41360d0, 1.14300d0, 0.96270d0], 0.1193540721761323d1, 6.04340d0) /
data ionicXrayFF( 2, 30) / t_ionicFF('Zn',  30,  2, &
    [28.0000d0, 27.7315d0, 26.9584d0, 25.7675d0, 24.2770d0, 22.6094d0, 20.8731d0, 19.1526d0, 17.5080d0,&
     15.9778d0, 14.5836d0, 12.2309d0, 10.4315d0, 9.09920d0, 8.12780d0, 7.41640d0, 6.45630d0, 5.77670d0, 5.18010d0, 4.60800d0,&
     4.06100d0, 2.90640d0, 2.13470d0, 1.67780d0, 1.41500d0, 1.14060d0, 0.96410d0], 0.1195334051983913d1, 2.59570d0) /
data ionicXrayFF( 1, 31) / t_ionicFF('Ga',  31,  0, &
    [31.0000d0, 30.3029d0, 28.6670d0, 26.7780d0, 24.9346d0, 23.1771d0, 21.4860d0, 19.8519d0, 18.2836d0,&
     16.7987d0, 15.4150d0, 12.9999d0, 11.0765d0, 9.60660d0, 8.51210d0, 7.70410d0, 6.63460d0, 5.92790d0, 5.34400d0, 4.79370d0,&
     4.26240d0, 3.09860d0, 2.27860d0, 1.77410d0, 1.47550d0, 1.17930d0, 0.99570d0], 0.1194668764143806d1, 7.14130d0) /
data ionicXrayFF( 2, 31) / t_ionicFF('Ga',  31,  0, &
    [31.0000d0, 30.3029d0, 28.6670d0, 26.7780d0, 24.9346d0, 23.1771d0, 21.4860d0, 19.8519d0, 18.2836d0,&
     16.7987d0, 15.4150d0, 12.9999d0, 11.0765d0, 9.60660d0, 8.51210d0, 7.70410d0, 6.63460d0, 5.92790d0, 5.34400d0, 4.79370d0,&
     4.26240d0, 3.09860d0, 2.27860d0, 1.77410d0, 1.47550d0, 1.17930d0, 0.99570d0], 0.1194668764143806d1, 7.14130d0) /
data ionicXrayFF( 1, 32) / t_ionicFF('Ge',  32,  0, &
    [32.0000d0, 31.2735d0, 29.5273d0, 27.4940d0, 25.5599d0, 23.7894d0, 22.1389d0, 20.5660d0, 19.0537d0,&
     17.6054d0, 16.2338d0, 13.7752d0, 11.7485d0, 10.1535d0, 8.93860d0, 8.02940d0, 6.83120d0, 6.07810d0, 5.49490d0, 4.96270d0,&
     4.44860d0, 3.28830d0, 2.42890d0, 1.87790d0, 1.54420d0, 1.21650d0, 1.02750d0], 0.1194285253047056d1, 7.37410d0) /
data ionicXrayFF( 2, 32) / t_ionicFF('Ge',  32,  0, &
    [32.0000d0, 31.2735d0, 29.5273d0, 27.4940d0, 25.5599d0, 23.7894d0, 22.1389d0, 20.5660d0, 19.0537d0,&
     17.6054d0, 16.2338d0, 13.7752d0, 11.7485d0, 10.1535d0, 8.93860d0, 8.02940d0, 6.83120d0, 6.07810d0, 5.49490d0, 4.96270d0,&
     4.44860d0, 3.28830d0, 2.42890d0, 1.87790d0, 1.54420d0, 1.21650d0, 1.02750d0], 0.1194285253047056d1, 7.37410d0) /
data ionicXrayFF( 1, 33) / t_ionicFF('As',  33,  0, &
    [33.0000d0, 32.2677d0, 30.4571d0, 28.2887d0, 26.2223d0, 24.3806d0, 22.7252d0, 21.1907d0, 19.7329d0,&
     18.3345d0, 16.9962d0, 14.5405d0, 12.4453d0, 10.7432d0, 9.41240d0, 8.39780d0, 7.05120d0, 6.23250d0, 5.63790d0, 5.11880d0,&
     4.62260d0, 3.47600d0, 2.58520d0, 1.98980d0, 1.61990d0, 1.25500d0, 1.05870d0], 0.1193226324539083d1, 7.36860d0) /
data ionicXrayFF( 2, 33) / t_ionicFF('As',  33,  0, &
    [33.0000d0, 32.2677d0, 30.4571d0, 28.2887d0, 26.2223d0, 24.3806d0, 22.7252d0, 21.1907d0, 19.7329d0,&
     18.3345d0, 16.9962d0, 14.5405d0, 12.4453d0, 10.7432d0, 9.41240d0, 8.39780d0, 7.05120d0, 6.23250d0, 5.63790d0, 5.11880d0,&
     4.62260d0, 3.47600d0, 2.58520d0, 1.98980d0, 1.61990d0, 1.25500d0, 1.05870d0], 0.1193226324539083d1, 7.36860d0) /
data ionicXrayFF( 1, 34) / t_ionicFF('Se',  34,  0, &
    [34.0000d0, 33.2727d0, 31.4297d0, 29.1512d0, 26.9425d0, 24.9905d0, 23.2853d0, 21.7551d0, 20.3347d0,&
     18.9851d0, 17.6907d0, 15.2755d0, 13.1490d0, 11.3646d0, 9.92910d0, 8.80970d0, 7.29990d0, 6.39640d0, 5.77660d0, 5.26390d0,&
     4.78420d0, 3.65980d0, 2.74620d0, 2.10950d0, 1.70270d0, 1.29570d0, 1.09850d0], 0.1201951278817077d1, 7.26610d0) /
data ionicXrayFF( 2, 34) / t_ionicFF('Se',  34,  0, &
    [34.0000d0, 33.2727d0, 31.4297d0, 29.1512d0, 26.9425d0, 24.9905d0, 23.2853d0, 21.7551d0, 20.3347d0,&
     18.9851d0, 17.6907d0, 15.2755d0, 13.1490d0, 11.3646d0, 9.92910d0, 8.80970d0, 7.29990d0, 6.39640d0, 5.77660d0, 5.26390d0,&
     4.78420d0, 3.65980d0, 2.74620d0, 2.10950d0, 1.70270d0, 1.29570d0, 1.09850d0], 0.1201951278817077d1, 7.26610d0) /
data ionicXrayFF( 1, 35) / t_ionicFF('Br',  35,  0, &
    [35.0000d0, 34.2870d0, 32.4403d0, 30.0828d0, 27.7379d0, 25.6513d0, 23.8558d0, 22.2903d0, 20.8791d0,&
     19.5647d0, 18.3139d0, 15.9640d0, 13.8419d0, 12.0047d0, 10.4819d0, 9.26390d0, 7.58200d0, 6.57550d0, 5.91510d0, 5.40000d0,&
     4.93390d0, 3.83770d0, 2.91020d0, 2.23650d0, 1.79290d0, 1.33950d0, 1.12060d0], 0.1190741276409859d1, 7.08050d0) /
data ionicXrayFF( 2, 35) / t_ionicFF('Br',  35, -1, &
    [36.0000d0, 35.1146d0, 32.8997d0, 30.2274d0, 27.7224d0, 25.5933d0, 23.8069d0, 22.2614d0, 20.8662d0,&
     19.5616d0, 18.3160d0, 15.9688d0, 13.8454d0, 12.0066d0, 10.4827d0, 9.26410d0, 7.58190d0, 6.57540d0, 5.91520d0, 5.40010d0,&
     4.93410d0, 3.83800d0, 2.91060d0, 2.23710d0, 1.79250d0, 1.34110d0, 1.11960d0], 0.1189643569733533d1, 8.87360d0) /
data ionicXrayFF( 1, 36) / t_ionicFF('Kr',  36,  0, &
    [36.0000d0, 35.3038d0, 33.4680d0, 31.0571d0, 28.5932d0, 26.3670d0, 24.4566d0, 22.8233d0, 21.3913d0,&
     20.0912d0, 18.8743d0, 16.5982d0, 14.5087d0, 12.6484d0, 11.0601d0, 9.75490d0, 7.89980d0, 6.77480d0, 6.05820d0, 5.53010d0,&
     5.07290d0, 4.00830d0, 3.07570d0, 2.36990d0, 1.89010d0, 1.38700d0, 1.15210d0], 0.1190189365786743d1, 6.88110d0) /
data ionicXrayFF( 2, 36) / t_ionicFF('Kr',  36,  0, &
    [36.0000d0, 35.3038d0, 33.4680d0, 31.0571d0, 28.5932d0, 26.3670d0, 24.4566d0, 22.8233d0, 21.3913d0,&
     20.0912d0, 18.8743d0, 16.5982d0, 14.5087d0, 12.6484d0, 11.0601d0, 9.75490d0, 7.89980d0, 6.77480d0, 6.05820d0, 5.53010d0,&
     5.07290d0, 4.00830d0, 3.07570d0, 2.36990d0, 1.89010d0, 1.38700d0, 1.15210d0], 0.1190189365786743d1, 6.88110d0) /
data ionicXrayFF( 1, 37) / t_ionicFF('Rb',  37,  0, &
    [37.0000d0, 35.9484d0, 33.9087d0, 31.6830d0, 29.3713d0, 27.1511d0, 25.1616d0, 23.4359d0, 21.9379d0,&
     20.6090d0, 19.3949d0, 17.1717d0, 15.1308d0, 13.2761d0, 11.6484d0, 10.2734d0, 8.25390d0, 6.99900d0, 6.21070d0, 5.65740d0,&
     5.20250d0, 4.17060d0, 3.24070d0, 2.50930d0, 1.99190d0, 1.43870d0, 1.18460d0], 0.1190705674095504d1, 11.6690d0) /
data ionicXrayFF( 2, 37) / t_ionicFF('Rb',  37,  1, &
    [36.0000d0, 35.4350d0, 33.8921d0, 31.7428d0, 29.3959d0, 27.1507d0, 25.1533d0, 23.4277d0, 21.9325d0,&
     20.6066d0, 19.3948d0, 17.1733d0, 15.1322d0, 13.2768d0, 11.6484d0, 10.2732d0, 8.25360d0, 6.99890d0, 6.21070d0, 5.65770d0,&
     5.20260d0, 4.16990d0, 3.24000d0, 2.50780d0, 1.99380d0, 1.43780d0, 1.18520d0], 0.1191328724437945d1, 5.53440d0) /
data ionicXrayFF( 1, 38) / t_ionicFF('Sr',  38,  0, &
    [38.0000d0, 36.8020d0, 34.4593d0, 32.1735d0, 29.9906d0, 27.8666d0, 25.8782d0, 24.0939d0, 22.5258d0,&
     21.1448d0, 19.9063d0, 17.7003d0, 15.7065d0, 13.8767d0, 12.2339d0, 10.8092d0, 8.64210d0, 7.25140d0, 6.37730d0, 5.78640d0,&
     5.32550d0, 4.32260d0, 3.40310d0, 2.65210d0, 2.09970d0, 1.49710d0, 1.21750d0], 0.1191599265955283d1, 13.0052d0) /
data ionicXrayFF( 2, 38) / t_ionicFF('Sr',  38,  2, &
    [36.0000d0, 35.5244d0, 34.1987d0, 32.2827d0, 30.0916d0, 27.8951d0, 25.8641d0, 24.0680d0, 22.5039d0,&
     21.1318d0, 19.9017d0, 17.7048d0, 15.7119d0, 13.8798d0, 12.2346d0, 10.8084d0, 8.64090d0, 7.25080d0, 6.37730d0, 5.78680d0,&
     5.32580d0, 4.32180d0, 3.40200d0, 2.64950d0, 2.10340d0, 1.49390d0, 1.21910d0], 0.1193217131717816d1, 4.63530d0) /
data ionicXrayFF( 1, 39) / t_ionicFF('Y ',  39,  0, &
    [39.0000d0, 37.8157d0, 35.3631d0, 32.9037d0, 30.6344d0, 28.4911d0, 26.4923d0, 24.6836d0, 23.0821d0,&
     21.6711d0, 20.4149d0, 18.2155d0, 16.2580d0, 14.4558d0, 12.8108d0, 11.3520d0, 9.05820d0, 7.53260d0, 6.56230d0, 5.92120d0,&
     5.44460d0, 4.46310d0, 3.55960d0, 2.79500d0, 2.21390d0, 1.55930d0, 1.25190d0], 0.1193924992251269d1, 12.5953d0) /
data ionicXrayFF( 2, 39) / t_ionicFF('Y ',  39,  3, &
    [36.0000d0, 35.5902d0, 34.4325d0, 32.7166d0, 30.6877d0, 28.5776d0, 26.5575d0, 24.7221d0, 23.0999d0,&
     21.6751d0, 20.4110d0, 18.2066d0, 16.2506d0, 14.4510d0, 12.8078d0, 11.3500d0, 9.05710d0, 7.53190d0, 6.56210d0, 5.92150d0,&
     5.44520d0, 4.46390d0, 3.56000d0, 2.79370d0, 2.21850d0, 1.55510d0, 1.25450d0], 0.1196486998450148d1, 3.98020d0) /
data ionicXrayFF( 1, 40) / t_ionicFF('Zr',  40,  0, &
    [40.0000d0, 38.8458d0, 36.3512d0, 33.7519d0, 31.3591d0, 29.1425d0, 27.0987d0, 25.2531d0, 23.6176d0,&
     22.1783d0, 20.9041d0, 18.7048d0, 16.7791d0, 15.0092d0, 13.3745d0, 11.8966d0, 9.49870d0, 7.84290d0, 6.76860d0, 6.06580d0,&
     5.56350d0, 4.59380d0, 3.71020d0, 2.93820d0, 2.33280d0, 1.62560d0, 1.28880d0], 0.1198536857550273d1, 12.1094d0) /
data ionicXrayFF( 2, 40) / t_ionicFF('Zr',  40,  4, &
    [36.0000d0, 35.6412d0, 34.6175d0, 33.0723d0, 31.1988d0, 29.1929d0, 27.2149d0, 25.3701d0, 23.7081d0,&
     22.2352d0, 20.9303d0, 18.6922d0, 16.7552d0, 14.9882d0, 13.3602d0, 11.8882d0, 9.49620d0, 7.84170d0, 6.76790d0, 6.06570d0,&
     5.56430d0, 4.59640d0, 3.71290d0, 2.93890d0, 2.33830d0, 1.62140d0, 1.29190d0], 0.1201515961775442d1, 3.47720d0) /
data ionicXrayFF( 1, 41) / t_ionicFF('Nb',  41,  0, &
    [41.0000d0, 39.9638d0, 37.5864d0, 34.8912d0, 32.2861d0, 29.8731d0, 27.6941d0, 25.7682d0, 24.0893d0,&
     22.6298d0, 21.3505d0, 19.1696d0, 17.2814d0, 15.5464d0, 13.9277d0, 12.8802d0, 9.95740d0, 8.17970d0, 6.99800d0, 6.22380d0,&
     5.68580d0, 4.71470d0, 3.85270d0, 3.07890d0, 2.45490d0, 1.69520d0, 1.32880d0], 0.1205831938534757d1, 10.6991d0) /
data ionicXrayFF( 2, 41) / t_ionicFF('Nb',  41,  5, &
    [36.0000d0, 35.6819d0, 34.7678d0, 33.3687d0, 31.6391d0, 29.7438d0, 27.8277d0, 25.9977d0, 24.3159d0,&
     22.8054d0, 21.4606d0, 19.1717d0, 17.2345d0, 15.4935d0, 13.8873d0, 12.4151d0, 9.95120d0, 8.17840d0, 6.99680d0, 6.22300d0,&
     5.68640d0, 4.72010d0, 3.85970d0, 3.08400d0, 2.46200d0, 1.69280d0, 1.33180d0], 0.1208645716216012d1, 3.07720d0) /
data ionicXrayFF( 1, 42) / t_ionicFF('Mo',  42,  0, &
    [42.0000d0, 40.9967d0, 38.6363d0, 35.8788d0, 33.1680d0, 30.6462d0, 28.3712d0, 26.3651d0, 24.6217d0,&
     23.1140d0, 21.8026d0, 19.6028d0, 17.7382d0, 16.0416d0, 14.4521d0, 12.9715d0, 10.4315d0, 8.54340d0, 7.25200d0, 6.39780d0,&
     5.81460d0, 4.82920d0, 3.98960d0, 3.21940d0, 2.57960d0, 1.77030d0, 1.37130d0], 0.1215072104202207d1, 10.2830d0) /
data ionicXrayFF( 2, 42) / t_ionicFF('Mo',  42,  6, &
    [36.0000d0, 35.7152d0, 34.8924d0, 33.6192d0, 32.0207d0, 30.2357d0, 28.3933d0, 26.5960d0, 24.9125d0,&
     23.3776d0, 21.9986d0, 19.6517d0, 17.6970d0, 15.9714d0, 14.3877d0, 12.9249d0, 10.4152d0, 8.53860d0, 7.24950d0, 6.39620d0,&
     5.81480d0, 4.83610d0, 3.99960d0, 3.22770d0, 2.58880d0, 1.76920d0, 1.37450d0], 0.1218003470726515d1, 2.75080d0) /
data ionicXrayFF( 1, 43) / t_ionicFF('Tc',  43,  0, &
    [43.0000d0, 0.00000d0, 0.00000d0, 0.00000d0, 0.00000d0, 0.00000d0, 0.00000d0, 0.00000d0, 0.00000d0,&
     0.00000d0, 0.00000d0, 0.00000d0, 0.00000d0, 0.00000d0, 0.00000d0, 0.00000d0, 0.00000d0, 0.00000d0, 0.00000d0, 0.00000d0,&
     0.00000d0, 0.00000d0, 0.00000d0, 0.00000d0, 0.00000d0, 0.00000d0, 0.00000d0], 0.0000000000000000d0, 0.00000d0) /
data ionicXrayFF( 2, 43) / t_ionicFF('Tc',  43,  0, &
    [43.0000d0, 0.00000d0, 0.00000d0, 0.00000d0, 0.00000d0, 0.00000d0, 0.00000d0, 0.00000d0, 0.00000d0,&
     0.00000d0, 0.00000d0, 0.00000d0, 0.00000d0, 0.00000d0, 0.00000d0, 0.00000d0, 0.00000d0, 0.00000d0, 0.00000d0, 0.00000d0,&
     0.00000d0, 0.00000d0, 0.00000d0, 0.00000d0, 0.00000d0, 0.00000d0, 0.00000d0], 0.0000000000000000d0, 0.00000d0) /
data ionicXrayFF( 1, 44) / t_ionicFF('Ru',  44,  0, &
    [44.0000d0, 43.0582d0, 40.7608d0, 37.9441d0, 35.0716d0, 32.3444d0, 29.8603d0, 27.6625d0, 25.7551d0,&
     24.1162d0, 22.7088d0, 20.4174d0, 18.5663d0, 16.9372d0, 15.4200d0, 13.9825d0, 11.3990d0, 9.33580d0, 7.83390d0, 6.80340d0,&
     6.10410d0, 5.04250d0, 4.42500d0, 3.49100d0, 2.83240d0, 1.93410d0, 1.46590d0], 0.1240708043663794d1, 9.55210d0) /
data ionicXrayFF( 2, 44) / t_ionicFF('Ru',  44,  0, &
    [44.0000d0, 43.0582d0, 40.7608d0, 37.9441d0, 35.0716d0, 32.3444d0, 29.8603d0, 27.6625d0, 25.7551d0,&
     24.1162d0, 22.7088d0, 20.4174d0, 18.5663d0, 16.9372d0, 15.4200d0, 13.9825d0, 11.3990d0, 9.33580d0, 7.83390d0, 6.80340d0,&
     6.10410d0, 5.04250d0, 4.42500d0, 3.49100d0, 2.83240d0, 1.93410d0, 1.46590d0], 0.1240708043663794d1, 9.55210d0) /
data ionicXrayFF( 1, 45) / t_ionicFF('Rh',  45,  0, &
    [45.0000d0, 44.0870d0, 41.8292d0, 39.0068d0, 36.0779d0, 33.2614d0, 30.6741d0, 28.3726d0, 26.3703d0,&
     24.6504d0, 23.1790d0, 20.8122d0, 18.9462d0, 17.3404d0, 15.8603d0, 14.4546d0, 11.8813d0, 9.75700d0, 8.16010d0, 7.03800d0,&
     6.27010d0, 5.14510d0, 4.35670d0, 3.62050d0, 2.95880d0, 2.02210d0, 1.51830d0], 0.1257052967110297d1, 9.22440d0) /
data ionicXrayFF( 2, 45) / t_ionicFF('Rh',  45,  0, &
    [45.0000d0, 44.0870d0, 41.8292d0, 39.0068d0, 36.0779d0, 33.2614d0, 30.6741d0, 28.3726d0, 26.3703d0,&
     24.6504d0, 23.1790d0, 20.8122d0, 18.9462d0, 17.3404d0, 15.8603d0, 14.4546d0, 11.8813d0, 9.75700d0, 8.16010d0, 7.03800d0,&
     6.27010d0, 5.14510d0, 4.35670d0, 3.62050d0, 2.95880d0, 2.02210d0, 1.51830d0], 0.1257052967110297d1, 9.22440d0) /
data ionicXrayFF( 1, 46) / t_ionicFF('Pd',  46,  0, &
    [46.0000d0, 45.2322d0, 43.1745d0, 40.3623d0, 37.2935d0, 34.2936d0, 31.5351d0, 29.0909d0, 26.9749d0,&
     25.1674d0, 23.6310d0, 21.1909d0, 19.3096d0, 17.7246d0, 16.2803d0, 14.9083d0, 12.3581d0, 10.1885d0, 8.50630d0, 7.29400d0,&
     6.45310d0, 5.24800d0, 4.46430d0, 3.74340d0, 3.08390d0, 2.11250d0, 1.57440d0], 0.1275804941295100d1, 7.56450d0) /
data ionicXrayFF( 2, 46) / t_ionicFF('Pd',  46,  0, &
    [46.0000d0, 45.2322d0, 43.1745d0, 40.3623d0, 37.2935d0, 34.2936d0, 31.5351d0, 29.0909d0, 26.9749d0,&
     25.1674d0, 23.6310d0, 21.1909d0, 19.3096d0, 17.7246d0, 16.2803d0, 14.9083d0, 12.3581d0, 10.1885d0, 8.50630d0, 7.29400d0,&
     6.45310d0, 5.24800d0, 4.46430d0, 3.74340d0, 3.08390d0, 2.11250d0, 1.57440d0], 0.1275804941295100d1, 7.56450d0) /
data ionicXrayFF( 1, 47) / t_ionicFF('Ag',  47,  0, &
    [47.0000d0, 46.1395d0, 43.9655d0, 41.1604d0, 38.1586d0, 35.1971d0, 32.4213d0, 29.9147d0, 27.7116d0,&
     25.8099d0, 24.1850d0, 21.6110d0, 19.6652d0, 18.0732d0, 16.6556d0, 15.3210d0, 12.8178d0, 10.6263d0, 8.87160d0, 7.57160d0,&
     6.65370d0, 5.35330d0, 4.56820d0, 3.86430d0, 3.20750d0, 2.20880d0, 1.63350d0], 0.1296242822346883d1, 8.64140d0) /
data ionicXrayFF( 2, 47) / t_ionicFF('Ag',  47,  2, &
    [45.0000d0, 44.4625d0, 42.9447d0, 40.6929d0, 38.0185d0, 35.2115d0, 32.4900d0, 29.9888d0, 27.7716d0,&
     25.8514d0, 24.2098d0, 21.6145d0, 19.6604d0, 18.0670d0, 16.6506d0, 15.3178d0, 12.8169d0, 10.6261d0, 8.87140d0, 7.57130d0,&
     6.65350d0, 5.35330d0, 4.56830d0, 3.86400d0, 3.20910d0, 2.20700d0, 1.63510d0], 0.1297558244369540d1, 5.22110d0) /
data ionicXrayFF( 1, 48) / t_ionicFF('Cd',  48,  0, &
    [48.0000d0, 47.0851d0, 44.7986d0, 41.9260d0, 38.9340d0, 36.0122d0, 33.2562d0, 30.7306d0, 28.4735d0,&
     26.4964d0, 24.7886d0, 22.0675d0, 20.0314d0, 18.4094d0, 17.0043d0, 15.7025d0, 13.2570d0, 11.0637d0, 9.25140d0, 7.86950d0,&
     6.87330d0, 5.46290d0, 4.66730d0, 3.97970d0, 3.32940d0, 2.30840d0, 1.69610d0], 0.1318670781510839d1, 9.20240d0) /
data ionicXrayFF( 2, 48) / t_ionicFF('Cd',  48,  2, &
    [46.0000d0, 45.4712d0, 43.9718d0, 41.7315d0, 39.0455d0, 36.1968d0, 33.4061d0, 30.8169d0, 28.5035d0,&
     26.4884d0, 24.7604d0, 22.0344d0, 20.0127d0, 18.4052d0, 17.0089d0, 15.7104d0, 13.2626d0, 11.0651d0, 9.25090d0, 7.86900d0,&
     6.87320d0, 5.46310d0, 4.66640d0, 3.97770d0, 3.32980d0, 2.30490d0, 1.69800d0], 0.1320202151094982d1, 5.13240d0) /
data ionicXrayFF( 1, 49) / t_ionicFF('In',  49,  0, &
    [49.0000d0, 47.9647d0, 45.5096d0, 42.5911d0, 39.6417d0, 36.7835d0, 34.0695d0, 31.5467d0, 29.2542d0,&
     27.2140d0, 25.4287d0, 22.5545d0, 20.4109d0, 18.7401d0, 17.3337d0, 16.0577d0, 13.6747d0, 11.4959d0, 9.64130d0, 8.18570d0,&
     7.11200d0, 5.57920d0, 4.76280d0, 4.09000d0, 3.44820d0, 2.41070d0, 1.76230d0], 0.1343054382410664d1, 10.5928d0) /
data ionicXrayFF( 2, 49) / t_ionicFF('In',  49,  0, &
    [49.0000d0, 47.9647d0, 45.5096d0, 42.5911d0, 39.6417d0, 36.7835d0, 34.0695d0, 31.5467d0, 29.2542d0,&
     27.2140d0, 25.4287d0, 22.5545d0, 20.4109d0, 18.7401d0, 17.3337d0, 16.0577d0, 13.6747d0, 11.4959d0, 9.64130d0, 8.18570d0,&
     7.11200d0, 5.57920d0, 4.76280d0, 4.09000d0, 3.44820d0, 2.41070d0, 1.76230d0], 0.1343054382410664d1, 10.5928d0) /
data ionicXrayFF( 1, 50) / t_ionicFF('Sn',  50,  0, &
    [50.0000d0, 48.9156d0, 46.3221d0, 43.2760d0, 40.2907d0, 37.4684d0, 34.8082d0, 32.3186d0, 30.0236d0,&
     27.9472d0, 26.1019d0, 23.0824d0, 20.8163d0, 19.0756d0, 17.6499d0, 16.3888d0, 14.0673d0, 11.9180d0, 10.0372d0, 8.51780d0,&
     7.36930d0, 5.70370d0, 4.85580d0, 4.19480d0, 3.56430d0, 2.51510d0, 1.83210d0], 0.1369285353939041d1, 11.0376d0) /
data ionicXrayFF( 2, 50) / t_ionicFF('Sn',  50,  0, &
    [50.0000d0, 48.9156d0, 46.3221d0, 43.2760d0, 40.2907d0, 37.4684d0, 34.8082d0, 32.3186d0, 30.0236d0,&
     27.9472d0, 26.1019d0, 23.0824d0, 20.8163d0, 19.0756d0, 17.6499d0, 16.3888d0, 14.0673d0, 11.9180d0, 10.0372d0, 8.51780d0,&
     7.36930d0, 5.70370d0, 4.85580d0, 4.19480d0, 3.56430d0, 2.51510d0, 1.83210d0], 0.1369285353939041d1, 11.0376d0) /
data ionicXrayFF( 1, 51) / t_ionicFF('Sb',  51,  0, &
    [51.0000d0, 49.8946d0, 47.2023d0, 44.0113d0, 40.9327d0, 38.0995d0, 35.4777d0, 33.0324d0, 30.7599d0,&
     28.6744d0, 26.7913d0, 23.6475d0, 21.2535d0, 19.4249d0, 17.9610d0, 16.7013d0, 14.4345d0, 12.3259d0, 10.4346d0, 8.86280d0,&
     7.64430d0, 5.83830d0, 4.94760d0, 4.29450d0, 3.67720d0, 2.62070d0, 1.90560d0], 0.1397340633554954d1, 11.1772d0) /
data ionicXrayFF( 2, 51) / t_ionicFF('Sb',  51,  0, &
    [51.0000d0, 49.8946d0, 47.2023d0, 44.0113d0, 40.9327d0, 38.0995d0, 35.4777d0, 33.0324d0, 30.7599d0,&
     28.6744d0, 26.7913d0, 23.6475d0, 21.2535d0, 19.4249d0, 17.9610d0, 16.7013d0, 14.4345d0, 12.3259d0, 10.4346d0, 8.86280d0,&
     7.64430d0, 5.83830d0, 4.94760d0, 4.29450d0, 3.67720d0, 2.62070d0, 1.90560d0], 0.1397340633554954d1, 11.1772d0) /
data ionicXrayFF( 1, 52) / t_ionicFF('Te',  52,  0, &
    [52.0000d0, 50.8883d0, 48.1289d0, 44.8001d0, 41.5956d0, 38.7068d0, 36.0945d0, 33.6881d0, 31.4509d0,&
     29.3780d0, 27.4798d0, 24.2418d0, 21.7243d0, 19.7953d0, 18.2754d0, 17.0016d0, 14.7768d0, 12.7166d0, 10.8294d0, 9.21760d0,&
     7.93540d0, 5.98450d0, 5.03980d0, 4.38960d0, 3.78620d0, 2.72710d0, 1.98270d0], 0.1427050240616751d1, 11.1747d0) /
data ionicXrayFF( 2, 52) / t_ionicFF('Te',  52,  0, &
    [52.0000d0, 50.8883d0, 48.1289d0, 44.8001d0, 41.5956d0, 38.7068d0, 36.0945d0, 33.6881d0, 31.4509d0,&
     29.3780d0, 27.4798d0, 24.2418d0, 21.7243d0, 19.7953d0, 18.2754d0, 17.0016d0, 14.7768d0, 12.7166d0, 10.8294d0, 9.21760d0,&
     7.93540d0, 5.98450d0, 5.03980d0, 4.38960d0, 3.78620d0, 2.72710d0, 1.98270d0], 0.1427050240616751d1, 11.1747d0) /
data ionicXrayFF( 1, 53) / t_ionicFF('I ',  53,  0, &
    [53.0000d0, 51.9010d0, 49.1172d0, 45.6730d0, 42.3198d0, 39.3266d0, 36.6795d0, 34.2893d0, 32.0868d0,&
     30.0415d0, 28.1497d0, 24.8559d0, 22.2298d0, 20.1944d0, 18.6021d0, 17.2973d0, 15.0958d0, 13.0871d0, 11.2176d0, 9.57900d0,&
     8.24120d0, 6.14380d0, 5.13390d0, 4.48050d0, 3.89110d0, 2.83370d0, 2.06350d0], 0.1458404091368656d1, 10.9811d0) /
data ionicXrayFF( 2, 53) / t_ionicFF('I ',  53, -1, &
    [54.0000d0, 52.6917d0, 49.4904d0, 45.7384d0, 42.2683d0, 39.2689d0, 36.6461d0, 34.2766d0, 32.0858d0,&
     30.0459d0, 28.1560d0, 24.8611d0, 22.2326d0, 20.1954d0, 18.6020d0, 17.2967d0, 15.0952d0, 13.0870d0, 11.2178d0, 9.57940d0,&
     8.24150d0, 6.14400d0, 5.13400d0, 4.48110d0, 3.89010d0, 2.82570d0, 2.06260d0], 0.1457742248328337d1, 13.1951d0) /
data ionicXrayFF( 1, 54) / t_ionicFF('Xe',  54,  0, &
    [54.0000d0, 52.9174d0, 50.1274d0, 46.5916d0, 43.0623d0, 39.9713d0, 37.2559d0, 36.8553d0, 32.6763d0,&
     30.6621d0, 28.7902d0, 25.4753d0, 22.7624d0, 20.6227d0, 18.9471d0, 17.5958d0, 15.3954d0, 13.4365d0, 11.5954d0, 9.94310d0,&
     8.55890d0, 6.31690d0, 5.23130d0, 4.56820d0, 3.99160d0, 2.94020d0, 2.14750d0], 0.1490959934429391d1, 10.7652d0) /
data ionicXrayFF( 2, 54) / t_ionicFF('Xe',  54,  0, &
    [54.0000d0, 52.9174d0, 50.1274d0, 46.5916d0, 43.0623d0, 39.9713d0, 37.2559d0, 36.8553d0, 32.6763d0,&
     30.6621d0, 28.7902d0, 25.4753d0, 22.7624d0, 20.6227d0, 18.9471d0, 17.5958d0, 15.3954d0, 13.4365d0, 11.5954d0, 9.94310d0,&
     8.55890d0, 6.31690d0, 5.23130d0, 4.56820d0, 3.99160d0, 2.94020d0, 2.14750d0], 0.1490959934429391d1, 10.7652d0) /
data ionicXrayFF( 1, 55) / t_ionicFF('Cs',  55,  0, &
    [55.0000d0, 53.5275d0, 50.6045d0, 47.2939d0, 43.8925d0, 40.7172d0, 37.9086d0, 35.4450d0, 33.2468d0,&
     31.2421d0, 29.3879d0, 26.0776d0, 23.3074d0, 21.0764d0, 19.3144d0, 17.9046d0, 15.6811d0, 13.7647d0, 11.9595d0, 10.3053d0,&
     8.88500d0, 6.50510d0, 5.33430d0, 4.65460d0, 4.08610d0, 3.04510d0, 2.23460d0], 0.1524589977523149d1, 16.3483d0) /
data ionicXrayFF( 2, 55) / t_ionicFF('Cs',  55,  1, &
    [54.0000d0, 53.0845d0, 50.6367d0, 47.3485d0, 43.9014d0, 40.7076d0, 37.8982d0, 35.4392d0, 33.2455d0,&
     31.2436d0, 29.3904d0, 26.0795d0, 23.3077d0, 21.0758d0, 19.3136d0, 17.9042d0, 15.6812d0, 13.7650d0, 11.9597d0, 10.3057d0,&
     8.88510d0, 6.50420d0, 5.33360d0, 4.65310d0, 4.08800d0, 3.04460d0, 2.23500d0], 0.1524874443286272d1, 9.01540d0) /
data ionicXrayFF( 1, 56) / t_ionicFF('Ba',  56,  0, &
    [56.0000d0, 54.3449d0, 51.1240d0, 47.8417d0, 44.5901d0, 41.4604d0, 38.6026d0, 36.0686d0, 33.8234d0,&
     31.8034d0, 29.9543d0, 26.6579d0, 23.8560d0, 21.5511d0, 19.7051d0, 18.2286d0, 15.9580d0, 14.0730d0, 12.3078d0, 10.6632d0,&
     9.21720d0, 6.70680d0, 5.44340d0, 4.73980d0, 4.17550d0, 3.15140d0, 2.32320d0], 0.1558125670680809d1, 18.1123d0) /
data ionicXrayFF( 2, 56) / t_ionicFF('Ba',  56,  2, &
    [54.0000d0, 53.2034d0, 51.0255d0, 47.9851d0, 44.6544d0, 41.4507d0, 38.5716d0, 36.0447d0, 33.8134d0,&
     31.8045d0, 29.9611d0, 26.6648d0, 23.8579d0, 21.5494d0, 19.7024d0, 18.2264d0, 15.9579d0, 14.0738d0, 12.3084d0, 10.6635d0,&
     9.21720d0, 6.70580d0, 5.44240d0, 4.73680d0, 4.17960d0, 3.14860d0, 2.32440d0], 0.1558965339930992d1, 7.80000d0) /
data ionicXrayFF( 1, 57) / t_ionicFF('La',  57,  0, &
    [57.0000d0, 55.3491d0, 51.9749d0, 48.5159d0, 45.2097d0, 42.0811d0, 39.2184d0, 36.6666d0, 34.4042d0,&
     32.3764d0, 30.5284d0, 27.2357d0, 24.4055d0, 22.0355d0, 20.1103d0, 18.5647d0, 16.2309d0, 14.3655d0, 12.6407d0, 11.0141d0,&
     9.55240d0, 6.92240d0, 5.55980d0, 4.82300d0, 4.26210d0, 3.25580d0, 2.41260d0], 0.1591092449906014d1, 17.7054d0) /
data ionicXrayFF( 2, 57) / t_ionicFF('La',  57,  3, &
    [54.0000d0, 5.29430d0, 51.3352d0, 48.5246d0, 45.3397d0, 42.1738d0, 39.2581d0, 36.6704d0, 34.3902d0,&
     32.3573d0, 30.5112d0, 27.2282d0, 24.4049d0, 22.0373d0, 20.1120d0, 18.5657d0, 16.2307d0, 14.3650d0, 12.6402d0, 11.0137d0,&
     9.55200d0, 6.92150d0, 5.55880d0, 4.82020d0, 4.26710d0, 3.25150d0, 2.41540d0], 0.1593020742114078d1, 6.88410d0) /
data ionicXrayFF( 1, 58) / t_ionicFF('Ce',  58,  0, &
    [58.0000d0, 56.3817d0, 53.0372d0, 49.5682d0, 46.2277d0, 43.0436d0, 40.1091d0, 37.4796d0, 35.1444d0,&
     33.0550d0, 31.1580d0, 27.7939d0, 24.9044d0, 22.4726d0, 20.4849d0, 18.8854d0, 16.4947d0, 14.6367d0, 12.9438d0, 11.3375d0,&
     9.86990d0, 7.14410d0, 5.68510d0, 4.90850d0, 4.34660d0, 3.35580d0, 2.50320d0], 0.1623790921278335d1, 17.2940d0) /
data ionicXrayFF( 2, 58) / t_ionicFF('Ce',  58,  4, &
    [54.0000d0, 53.3668d0, 51.5894d0, 48.9868d0, 45.9582d0, 42.8623d0, 39.9415d0, 37.3090d0, 34.9788d0,&
     32.9109d0, 31.0496d0, 27.7705d0, 24.9425d0, 22.5330d0, 20.5396d0, 18.9228d0, 16.5044d0, 14.6417d0, 12.9548d0, 11.3537d0,&
     9.88650d0, 7.15050d0, 5.68400d0, 4.90420d0, 4.35110d0, 3.35270d0, 2.50760d0], 0.1626774116815994d1, 6.15980d0) /
data ionicXrayFF( 1, 59) / t_ionicFF('Pr',  59,  0, &
    [59.0000d0, 57.4382d0, 54.2770d0, 50.9485d0, 47.5983d0, 44.3098d0, 41.2424d0, 38.4833d0, 36.0314d0,&
     33.8403d0, 31.8562d0, 28.3570d0, 25.3728d0, 22.8712d0, 20.8289d0, 19.1869d0, 16.7499d0, 14.8926d0, 13.2236d0, 11.6370d0,&
     10.1696d0, 7.36840d0, 5.81830d0, 4.99710d0, 4.42990d0, 3.45190d0, 2.59480d0], 0.1656102628835640d1, 16.8631d0) /
data ionicXrayFF( 2, 59) / t_ionicFF('Pr',  59,  3, &
    [56.0000d0, 55.3130d0, 53.3936d0, 50.6058d0, 47.3936d0, 44.1401d0, 41.0903d0, 38.3483d0, 35.9179d0,&
     33.7541d0, 31.8012d0, 28.3606d0, 25.4113d0, 22.9180d0, 20.8674d0, 19.2116d0, 16.7549d0, 14.8949d0, 13.2308d0, 11.6484d0,&
     10.1818d0, 7.37350d0, 5.81770d0, 4.99330d0, 4.43360d0, 3.44930d0, 2.59770d0], 0.1658038767922584d1, 6.69060d0) /
data ionicXrayFF( 1, 60) / t_ionicFF('Nd',  60,  0, &
    [60.0000d0, 58.4678d0, 55.3361d0, 52.0094d0, 48.6423d0, 45.3150d0, 42.1882d0, 39.3584d0, 36.8354d0,&
     34.5797d0, 32.5404d0, 28.9547d0, 25.8992d0, 23.3289d0, 21.2196d0, 19.5183d0, 17.0083d0, 15.1422d0, 13.4990d0, 11.9381d0,&
     10.4769d0, 7.60610d0, 5.96000d0, 5.08740d0, 4.51050d0, 3.54730d0, 2.68700d0], 0.1687784621290106d1, 16.4897d0) /
data ionicXrayFF( 2, 60) / t_ionicFF('Nd',  60,  3, &
    [57.0000d0, 56.3229d0, 54.4257d0, 51.6549d0, 48.4381d0, 45.1515d0, 42.0444d0, 39.2312d0, 36.7274d0,&
     34.4959d0, 32.4846d0, 28.9536d0, 25.9334d0, 23.3737d0, 21.2583d0, 19.5444d0, 17.0142d0, 15.1438d0, 13.5046d0, 11.9481d0,&
     10.4884d0, 7.61170d0, 5.95990d0, 5.08380d0, 4.51400d0, 3.54460d0, 2.68990d0], 0.1689691694832149d1, 6.58940d0) /
data ionicXrayFF( 1, 61) / t_ionicFF('Pm',  61,  0, &
    [61.0000d0, 0.00000d0, 0.00000d0, 0.00000d0, 0.00000d0, 0.00000d0, 0.00000d0, 0.00000d0, 0.00000d0,&
     0.00000d0, 0.00000d0, 0.00000d0, 0.00000d0, 0.00000d0, 0.00000d0, 0.00000d0, 0.00000d0, 0.00000d0, 0.00000d0, 0.00000d0,&
     0.00000d0, 0.00000d0, 0.00000d0, 0.00000d0, 0.00000d0, 0.00000d0, 0.00000d0], 0.0000000000000000d0, 0.00000d0) /
data ionicXrayFF( 2, 61) / t_ionicFF('Pm',  61,  0, &
    [61.0000d0, 0.00000d0, 0.00000d0, 0.00000d0, 0.00000d0, 0.00000d0, 0.00000d0, 0.00000d0, 0.00000d0,&
     0.00000d0, 0.00000d0, 0.00000d0, 0.00000d0, 0.00000d0, 0.00000d0, 0.00000d0, 0.00000d0, 0.00000d0, 0.00000d0, 0.00000d0,&
     0.00000d0, 0.00000d0, 0.00000d0, 0.00000d0, 0.00000d0, 0.00000d0, 0.00000d0], 0.0000000000000000d0, 0.00000d0) /
data ionicXrayFF( 1, 62) / t_ionicFF('Sm',  62,  0, &
    [62.0000d0, 60.5238d0, 57.4542d0, 54.1415d0, 50.7554d0, 47.3681d0, 44.1392d0, 41.1801d0, 38.5199d0,&
     36.1341d0, 33.9788d0, 30.2045d0, 26.9950d0, 24.2812d0, 22.0336d0, 20.2076d0, 17.5285d0, 15.6181d0, 14.0114d0, 12.5038d0,&
     11.0693d0, 8.09960d0, 6.26920d0, 5.27970d0, 4.66900d0, 3.73030d0, 2.87160d0], 0.1748357811136444d1, 15.7949d0) /
data ionicXrayFF( 2, 62) / t_ionicFF('Sm',  62,  3, &
    [59.0000d0, 58.3428d0, 56.4916d0, 53.7612d0, 50.5476d0, 47.2117d0, 44.0070d0, 41.0650d0, 38.4215d0,&
     36.0553d0, 33.9230d0, 30.1967d0, 27.0220d0, 24.3224d0, 22.0727d0, 20.2364d0, 17.5367d0, 15.6189d0, 14.0145d0, 12.5113d0,&
     11.0791d0, 8.10600d0, 6.27000d0, 5.27650d0, 4.67230d0, 3.72730d0, 2.87480d0], 0.1750400844310036d1, 6.38810d0) /
data ionicXrayFF( 1, 63) / t_ionicFF('Eu',  63,  0, &
    [63.0000d0, 61.5502d0, 58.5160d0, 55.2064d0, 51.8152d0, 48.4051d0, 45.1332d0, 42.1164d0, 39.3922d0,&
     36.9432d0, 34.7299d0, 30.8579d0, 27.5679d0, 24.7800d0, 22.4612d0, 20.5695d0, 17.7945d0, 15.8483d0, 14.2510d0, 12.7689d0,&
     11.3527d0, 8.35280d0, 6.43640d0, 5.38290d0, 4.74830d0, 3.81770d0, 2.96400d0], 0.1777333599840105d1, 15.4700d0) /
data ionicXrayFF( 2, 63) / t_ionicFF('Eu',  63,  3, &
    [60.0000d0, 49.3525d0, 57.5246d0, 54.8164d0, 51.6092d0, 48.2557d0, 45.0099d0, 42.0102d0, 39.3010d0,&
     36.8690d0, 34.6757d0, 30.8468d0, 27.5899d0, 24.8170d0, 22.4978d0, 20.5975d0, 17.8031d0, 15.8489d0, 14.2530d0, 12.7750d0,&
     11.3615d0, 8.35930d0, 6.43760d0, 5.38000d0, 4.75150d0, 3.81460d0, 2.96680d0], 0.1779095567119533d1, 6.28970d0) /
data ionicXrayFF( 1, 64) / t_ionicFF('Gd',  64,  0, &
    [64.0000d0, 62.5491d0, 59.4001d0, 55.9669d0, 52.5515d0, 49.1785d0, 45.9388d0, 42.9253d0, 40.1805d0,&
     37.6998d0, 35.4531d0, 31.5229d0, 28.1796d0, 25.3303d0, 22.9397d0, 20.9733d0, 18.0770d0, 16.0772d0, 14.4831d0, 13.0284d0,&
     11.6358d0, 8.61660d0, 6.61450d0, 5.49140d0, 4.82740d0, 3.90380d0, 3.05540d0], 0.1804826022321912d1, 15.2591d0) /
data ionicXrayFF( 2, 64) / t_ionicFF('Gd',  64,  3, &
    [61.0000d0, 60.3620d0, 58.5568d0, 55.8711d0, 52.6723d0, 49.3049d0, 46.0226d0, 42.9694d0, 40.1981d0,&
     37.7026d0, 35.4491d0, 31.5171d0, 28.1762d0, 25.3285d0, 22.9384d0, 20.9720d0, 18.0759d0, 16.0763d0, 14.4823d0, 13.0274d0,&
     11.6346d0, 8.61510d0, 6.61320d0, 5.48890d0, 4.83170d0, 3.89930d0, 3.05830d0], 0.1806625020306299d1, 6.19540d0) /
data ionicXrayFF( 1, 65) / t_ionicFF('Tb',  65,  0, &
    [65.0000d0, 63.6014d0, 60.6278d0, 57.3534d0, 53.9653d0, 50.5231d0, 47.1783d0, 44.0563d0, 41.2097d0,&
     38.6353d0, 36.3026d0, 32.2230d0, 28.7599d0, 25.8164d0, 23.3509d0, 21.3237d0, 18.3414d0, 16.3004d0, 14.7029d0, 13.2648d0,&
     11.8905d0, 8.86460d0, 6.79390d0, 5.60610d0, 4.91040d0, 3.98480d0, 3.14590d0], 0.1830960275875000d1, 14.8526d0) /
data ionicXrayFF( 2, 65) / t_ionicFF('Tb',  65,  3, &
    [62.0000d0, 61.3715d0, 59.5896d0, 56.9281d0, 53.7406d0, 50.3633d0, 47.0487d0, 43.9458d0, 41.1146d0,&
     38.5561d0, 36.2416d0, 32.2030d0, 28.7741d0, 25.8492d0, 23.3872d0, 21.3542d0, 18.3532d0, 16.3020d0, 14.7037d0, 13.2690d0,&
     11.8979d0, 8.87170d0, 6.79600d0, 5.60370d0, 4.91350d0, 3.98150d0, 3.14880d0], 0.1832734045580359d1, 6.09940d0) /
data ionicXrayFF( 1, 66) / t_ionicFF('Dy',  66,  0, &
    [66.0000d0, 64.6261d0, 61.6854d0, 58.4275d0, 55.0446d0, 51.5922d0, 48.2179d0, 54.0497d0, 42.1469d0,&
     39.5127d0, 37.1216d0, 32.9370d0, 29.3845d0, 26.3605d0, 23.8193d0, 21.7216d0, 18.6265d0, 16.5261d0, 14.9181d0, 13.4970d0,&
     12.1447d0, 9.12100d0, 6.98310d0, 5.72660d0, 4.99440d0, 4.06480d0, 3.23530d0], 0.1855673650953484d1, 14.5577d0) /
data ionicXrayFF( 2, 66) / t_ionicFF('Dy',  66,  3, &
    [63.0000d0, 62.3810d0, 60.6227d0, 57.9867d0, 54.8135d0, 51.4305d0, 48.0884d0, 44.9404d0, 42.0532d0,&
     39.4344d0, 37.0605d0, 32.9147d0, 29.3958d0, 26.3913d0, 23.8550d0, 21.7527d0, 18.6398d0, 16.5281d0, 14.9184d0, 13.5003d0,&
     12.1512d0, 9.12810d0, 6.98570d0, 5.72470d0, 4.99750d0, 4.06130d0, 3.23810d0], 0.1857362508145869d1, 6.00410d0) /
data ionicXrayFF( 1, 67) / t_ionicFF('Ho',  67,  0, &
    [67.0000d0, 65.6500d0, 62.7419d0, 59.5015d0, 56.1257d0, 52.6659d0, 49.2658d0, 46.0552d0, 43.0993d0,&
     40.4076d0, 37.9591d0, 33.6694d0, 30.0262d0, 26.9206d0, 24.3027d0, 22.1333d0, 18.9207d0, 16.7534d0, 15.1279d0, 13.7199d0,&
     12.3892d0, 9.37620d0, 7.17840d0, 5.85340d0, 5.08110d0, 4.14250d0, 3.32340d0], 0.1878906851182379d1, 14.2730d0) /
data ionicXrayFF( 2, 67) / t_ionicFF('Ho',  67,  3, &
    [64.0000d0, 63.3904d0, 61.6554d0, 59.0453d0, 55.8879d0, 52.5019d0, 49.1361d0, 45.9468d0, 43.0067d0,&
     40.3298d0, 37.8977d0, 33.6448d0, 30.0346d0, 26.9492d0, 24.3376d0, 22.1647d0, 18.9352d0, 16.7561d0, 15.1280d0, 13.7223d0,&
     12.3948d0, 9.38320d0, 7.18140d0, 5.85170d0, 5.08420d0, 4.13900d0, 3.32620d0], 0.1880572543181025d1, 5.91110d0) /
data ionicXrayFF( 1, 68) / t_ionicFF('Er',  68,  0, &
    [68.0000d0, 66.6733d0, 63.7975d0, 60.5752d0, 57.2080d0, 53.7436d0, 50.3211d0, 47.0718d0, 44.0658d0,&
     41.3186d0, 38.8140d0, 34.4197d0, 30.6849d0, 27.4967d0, 24.8023d0, 22.5589d0, 19.2247d0, 16.9839d0, 15.3339d0, 13.9343d0,&
     12.6242d0, 9.62910d0, 7.37910d0, 5.98660d0, 5.17110d0, 4.21840d0, 3.41000d0], 0.1900603808639104d1, 13.9978d0) /
data ionicXrayFF( 2, 68) / t_ionicFF('Er',  68,  3, &
    [65.0000d0, 64.3994d0, 62.6875d0, 60.1034d0, 56.9631d0, 53.5769d0, 50.1908d0, 46.9637d0, 43.9739d0,&
     41.2413d0, 38.7522d0, 34.3930d0, 30.6906d0, 27.5231d0, 24.8352d0, 22.5906d0, 19.2405d0, 16.9873d0, 15.3338d0, 13.9361d0,&
     12.6289d0, 9.63600d0, 7.38240d0, 5.98510d0, 5.17420d0, 4.21480d0, 3.41270d0], 0.1902188201085970d1, 5.82040d0) /
data ionicXrayFF( 1, 69) / t_ionicFF('Tm',  69,  0, &
    [69.0000d0, 67.6959d0, 64.8521d0, 61.6485d0, 58.2912d0, 54.8245d0, 51.3829d0, 48.0981d0, 45.0451d0,&
     42.2448d0, 39.6855d0, 35.1873d0, 31.3604d0, 28.0888d0, 25.3151d0, 22.9990d0, 19.5395d0, 17.2186d0, 15.5374d0, 14.1414d0,&
     12.8500d0, 9.87890d0, 7.58450d0, 6.12600d0, 5.26470d0, 4.29260d0, 3.49490d0], 0.1920711517118512d1, 13.7312d0) /
data ionicXrayFF( 2, 69) / t_ionicFF('Tm',  69,  3, &
    [66.0000d0, 67.6959d0, 64.8521d0, 61.6485d0, 58.2912d0, 54.8245d0, 51.2515d0, 47.9901d0, 44.9536d0,&
     42.1676d0, 39.6232d0, 35.1586d0, 31.3634d0, 28.1130d0, 25.3479d0, 23.0307d0, 19.5565d0, 17.2229d0, 15.5372d0, 14.1425d0,&
     12.8539d0, 9.88560d0, 7.58800d0, 6.12480d0, 5.26780d0, 4.28890d0, 3.49490d0], 0.1920711517118512d1, 5.73200d0) /
data ionicXrayFF( 1, 70) / t_ionicFF('Yb',  70,  0, &
    [70.0000d0, 68.7180d0, 65.9059d0, 62.7213d0, 59.3750d0, 55.9081d0, 52.4503d0, 49.1335d0, 46.0364d0,&
     43.1852d0, 40.5727d0, 35.9718d0, 32.0525d0, 28.6969d0, 25.8444d0, 23.4538d0, 19.8656d0, 17.4588d0, 15.7396d0, 14.3421d0,&
     13.0671d0, 10.1248d0, 7.79360d0, 6.27150d0, 5.36230d0, 4.36550d0, 3.57810d0], 0.1939294118355548d1, 13.4728d0) /
data ionicXrayFF( 2, 70) / t_ionicFF('Yb',  70,  3, &
    [67.0000d0, 66.4170d0, 64.7499d0, 62.2183d0, 59.1154d0, 55.7352d0, 52.3177d0, 49.0250d0, 45.9448d0,&
     43.1079d0, 40.5098d0, 35.9411d0, 32.0527d0, 28.7188d0, 25.8759d0, 23.4853d0, 19.8837d0, 17.4639d0, 15.7396d0, 14.3426d0,&
     13.0703d0, 10.1313d0, 7.79740d0, 6.27070d0, 5.36550d0, 4.36180d0, 3.58080d0], 0.1940836384659860d1, 5.64580d0) /
data ionicXrayFF( 1, 71) / t_ionicFF('Lu',  71,  0, &
    [71.0000d0, 69.7019d0, 66.7748d0, 63.4617d0, 60.0931d0, 56.6809d0, 53.2868d0, 50.0073d0, 46.9165d0,&
     44.0492d0, 41.4085d0, 36.7420d0, 32.7595d0, 29.3407d0, 26.4198d0, 23.9558d0, 20.2247d0, 17.1310d0, 15.9429d0, 14.5382d0,&
     13.2794d0, 10.3737d0, 8.01130d0, 6.42500d0, 5.46400d0, 4.43820d0, 3.65920d0], 0.1956187036685044d1, 13.4834d0) /
data ionicXrayFF( 2, 71) / t_ionicFF('Lu',  71,  3, &
    [68.0000d0, 67.4255d0, 65.7802d0, 63.2748d0, 60.1919d0, 56.8177d0, 53.3885d0, 50.0676d0, 46.9467d0,&
     44.0611d0, 41.4111d0, 36.7398d0, 32.7584d0, 29.3403d0, 26.4192d0, 23.9545d0, 20.2227d0, 17.7116d0, 15.9420d0, 14.5376d0,&
     13.2787d0, 10.3723d0, 8.00970d0, 6.42250d0, 5.46760d0, 4.43360d0, 3.66210d0], 0.1957821672490532d1, 5.56180d0) /
data ionicXrayFF( 1, 72) / t_ionicFF('Hf',  72,  0, &
    [72.0000d0, 70.7142d0, 67.7292d0, 64.2897d0, 60.8392d0, 57.4176d0, 54.0417d0, 50.8033d0, 47.7299d0,&
     44.8640d0, 42.2125d0, 37.5056d0, 33.4733d0, 29.9986d0, 27.0137d0, 24.4787d0, 20.6033d0, 17.9796d0, 16.1494d0, 14.7305d0,&
     13.4844d0, 10.6191d0, 8.23320d0, 6.58540d0, 5.57120d0, 4.50920d0, 3.73840d0], 0.1971568202327511d1, 13.2202d0) /
data ionicXrayFF( 2, 72) / t_ionicFF('Hf',  72,  0, &
    [72.0000d0, 70.7142d0, 67.7292d0, 64.2897d0, 60.8392d0, 57.4176d0, 54.0417d0, 50.8033d0, 47.7299d0,&
     44.8640d0, 42.2125d0, 37.5056d0, 33.4733d0, 29.9986d0, 27.0137d0, 24.4787d0, 20.6033d0, 17.9796d0, 16.1494d0, 14.7305d0,&
     13.4844d0, 10.6191d0, 8.23320d0, 6.58540d0, 5.57120d0, 4.50920d0, 3.73840d0], 0.1971568202327511d1, 13.2202d0) /
data ionicXrayFF( 1, 73) / t_ionicFF('Ta',  73,  0, &
    [73.0000d0, 71.7325d0, 68.7190d0, 65.1726d0, 61.6216d0, 58.1530d0, 54.7836d0, 51.5500d0, 48.4920d0,&
     45.6339d0, 42.9816d0, 38.2540d0, 34.1862d0, 30.6650d0, 27.6225d0, 25.0204d0, 21.0019d0, 18.2599d0, 16.3609d0, 14.9202d0,&
     13.6825d0, 10.8598d0, 8.45850d0, 6.75260d0, 5.68410d0, 4.57950d0, 3.81580d0], 0.1985551614385940d1, 12.9316d0) /
data ionicXrayFF( 2, 73) / t_ionicFF('Ta',  73,  0, &
    [73.0000d0, 71.7325d0, 68.7190d0, 65.1726d0, 61.6216d0, 58.1530d0, 54.7836d0, 51.5500d0, 48.4920d0,&
     45.6339d0, 42.9816d0, 38.2540d0, 34.1862d0, 30.6650d0, 27.6225d0, 25.0204d0, 21.0019d0, 18.2599d0, 16.3609d0, 14.9202d0,&
     13.6825d0, 10.8598d0, 8.45850d0, 6.75260d0, 5.68410d0, 4.57950d0, 3.81580d0], 0.1985551614385940d1, 12.9316d0) /
data ionicXrayFF( 1, 74) / t_ionicFF('W ',  74,  0, &
    [74.0000d0, 72.7531d0, 69.7292d0, 66.0960d0, 62.4409d0, 58.9024d0, 55.5036d0, 52.2664d0, 49.2150d0,&
     46.3642d0, 43.7157d0, 38.9817d0, 34.8920d0, 31.3348d0, 28.2426d0, 25.5787d0, 21.4203d0, 18.5553d0, 16.5789d0, 15.1086d0,&
     13.8743d0, 11.0950d0, 8.68610d0, 6.92640d0, 5.80270d0, 4.64950d0, 3.89130d0], 0.1998137178410090d1, 12.6434d0) /
data ionicXrayFF( 2, 74) / t_ionicFF('W ',  74,  0, &
    [74.0000d0, 72.7531d0, 69.7292d0, 66.0960d0, 62.4409d0, 58.9024d0, 55.5036d0, 52.2664d0, 49.2150d0,&
     46.3642d0, 43.7157d0, 38.9817d0, 34.8920d0, 31.3348d0, 28.2426d0, 25.5787d0, 21.4203d0, 18.5553d0, 16.5789d0, 15.1086d0,&
     13.8743d0, 11.0950d0, 8.68610d0, 6.92640d0, 5.80270d0, 4.64950d0, 3.89130d0], 0.1998137178410090d1, 12.6434d0) /
data ionicXrayFF( 1, 75) / t_ionicFF('Re',  75,  0, &
    [75.0000d0, 73.7747d0, 70.7529d0, 67.0504d0, 63.2949d0, 59.6735d0, 56.2253d0, 52.9666d0, 49.9103d0,&
     47.0619d0, 44.4172d0, 39.6856d0, 35.5856d0, 32.0033d0, 28.8701d0, 26.1509d0, 21.8581d0, 18.8669d0, 16.8054d0, 15.2972d0,&
     14.0608d0, 11.3241d0, 8.91520d0, 7.10640d0, 5.92730d0, 4.71980d0, 3.96490d0], 0.2009378462196857d1, 12.3627d0) /
data ionicXrayFF( 2, 75) / t_ionicFF('Re',  75,  0, &
    [75.0000d0, 73.7747d0, 70.7529d0, 67.0504d0, 63.2949d0, 59.6735d0, 56.2253d0, 52.9666d0, 49.9103d0,&
     47.0619d0, 44.4172d0, 39.6856d0, 35.5856d0, 32.0033d0, 28.8701d0, 26.1509d0, 21.8581d0, 18.8669d0, 16.8054d0, 15.2972d0,&
     14.0608d0, 11.3241d0, 8.91520d0, 7.10640d0, 5.92730d0, 4.71980d0, 3.96490d0], 0.2009378462196857d1, 12.3627d0) /
data ionicXrayFF( 1, 76) / t_ionicFF('Os',  76,  0, &
    [76.0000d0, 74.7965d0, 71.7854d0, 68.0292d0, 64.1803d0, 60.4695d0, 56.9574d0, 53.6614d0, 50.5877d0,&
     47.7340d0, 45.0901d0, 40.3643d0, 36.2633d0, 32.6662d0, 29.5013d0, 26.7342d0, 22.3147d0, 19.1957d0, 17.0419d0, 15.4878d0,&
     14.2430d0, 11.5466d0, 9.14490d0, 7.29220d0, 6.05810d0, 4.79090d0, 4.03680d0], 0.2019432154212147d1, 12.0917d0) /
data ionicXrayFF( 2, 76) / t_ionicFF('Os',  76,  0, &
    [76.0000d0, 74.7965d0, 71.7854d0, 68.0292d0, 64.1803d0, 60.4695d0, 56.9574d0, 53.6614d0, 50.5877d0,&
     47.7340d0, 45.0901d0, 40.3643d0, 36.2633d0, 32.6662d0, 29.5013d0, 26.7342d0, 22.3147d0, 19.1957d0, 17.0419d0, 15.4878d0,&
     14.2430d0, 11.5466d0, 9.14490d0, 7.29220d0, 6.05810d0, 4.79090d0, 4.03680d0], 0.2019432154212147d1, 12.0917d0) /
data ionicXrayFF( 1, 77) / t_ionicFF('Ir',  77,  0, &
    [77.0000d0, 75.8233d0, 72.8404d0, 69.0530d0, 65.1231d0, 61.3189d0, 57.7269d0, 54.3735d0, 51.2636d0,&
     48.3905d0, 45.7386d0, 41.0143d0, 36.9193d0, 33.3183d0, 30.1328d0, 27.3271d0, 22.7908d0, 19.5434d0, 17.2904d0, 15.6816d0,&
     14.4218d0, 11.7621d0, 9.37440d0, 7.48370d0, 6.19540d0, 4.86350d0, 4.10690d0], 0.2028290743568320d1, 11.7793d0) /
data ionicXrayFF( 2, 77) / t_ionicFF('Ir',  77,  0, &
    [77.0000d0, 75.8233d0, 72.8404d0, 69.0530d0, 65.1231d0, 61.3189d0, 57.7269d0, 54.3735d0, 51.2636d0,&
     48.3905d0, 45.7386d0, 41.0143d0, 36.9193d0, 33.3183d0, 30.1328d0, 27.3271d0, 22.7908d0, 19.5434d0, 17.2904d0, 15.6816d0,&
     14.4218d0, 11.7621d0, 9.37440d0, 7.48370d0, 6.19540d0, 4.86350d0, 4.10690d0], 0.2028290743568320d1, 11.7793d0) /
data ionicXrayFF( 1, 78) / t_ionicFF('Pt',  78,  0, &
    [78.0000d0, 76.9110d0, 74.0749d0, 70.3248d0, 66.2956d0, 62.3251d0, 58.5686d0, 55.0881d0, 51.8969d0,&
     47.9818d0, 46.3170d0, 41.6125d0, 37.5510d0, 33.9679d0, 30.7749d0, 27.9369d0, 23.2863d0, 19.9072d0, 17.5492d0, 15.8797d0,&
     14.5990d0, 11.9714d0, 9.60330d0, 7.68010d0, 6.33970d0, 4.93740d0, 4.17570d0], 0.2036256354614949d1, 10.8225d0) /
data ionicXrayFF( 2, 78) / t_ionicFF('Pt',  78,  0, &
    [78.0000d0, 76.9110d0, 74.0749d0, 70.3248d0, 66.2956d0, 62.3251d0, 58.5686d0, 55.0881d0, 51.8969d0,&
     47.9818d0, 46.3170d0, 41.6125d0, 37.5510d0, 33.9679d0, 30.7749d0, 27.9369d0, 23.2863d0, 19.9072d0, 17.5492d0, 15.8797d0,&
     14.5990d0, 11.9714d0, 9.60330d0, 7.68010d0, 6.33970d0, 4.93740d0, 4.17570d0], 0.2036256354614949d1, 10.8225d0) /
data ionicXrayFF( 1, 79) / t_ionicFF('Au',  79,  0, &
    [79.0000d0, 77.9358d0, 75.1371d0, 71.3837d0, 67.3010d0, 63.2474d0, 59.4018d0, 55.8418d0, 52.5879d0,&
     49.6286d0, 46.9362d0, 42.2137d0, 38.1604d0, 34.5882d0, 31.3942d0, 28.5265d0, 23.7947d0, 20.2923d0, 17.8252d0, 16.0855d0,&
     14.7755d0, 12.1722d0, 9.82970d0, 7.88060d0, 6.48970d0, 5.01440d0, 4.24310d0], 0.2043311052223935d1, 10.5466d0) /
data ionicXrayFF( 2, 79) / t_ionicFF('Au',  79,  0, &
    [79.0000d0, 77.9358d0, 75.1371d0, 71.3837d0, 67.3010d0, 63.2474d0, 59.4018d0, 55.8418d0, 52.5879d0,&
     49.6286d0, 46.9362d0, 42.2137d0, 38.1604d0, 34.5882d0, 31.3942d0, 28.5265d0, 23.7947d0, 20.2923d0, 17.8252d0, 16.0855d0,&
     14.7755d0, 12.1722d0, 9.82970d0, 7.88060d0, 6.48970d0, 5.01440d0, 4.24310d0], 0.2043311052223935d1, 10.5466d0) /
data ionicXrayFF( 1, 80) / t_ionicFF('Hg',  80,  0, &
    [80.0000d0, 78.8983d0, 76.0195d0, 72.2020d0, 68.0934d0, 64.0350d0, 60.1836d0, 56.6067d0, 53.3252d0,&
     50.3332d0, 47.6082d0, 42.8360d0, 38.7600d0, 35.1833d0, 31.9875d0, 29.1187d0, 24.3093d0, 20.6967d0, 18.1200d0, 16.3022d0,&
     14.9537d0, 12.3645d0, 10.0524d0, 8.08430d0, 6.64510d0, 5.09480d0, 4.30910d0], 0.2049488115480194d1, 10.9356d0) /
data ionicXrayFF( 2, 80) / t_ionicFF('Hg',  80,  0, &
    [80.0000d0, 78.8983d0, 76.0195d0, 72.2020d0, 68.0934d0, 64.0350d0, 60.1836d0, 56.6067d0, 53.3252d0,&
     50.3332d0, 47.6082d0, 42.8360d0, 38.7600d0, 35.1833d0, 31.9875d0, 29.1187d0, 24.3093d0, 20.6967d0, 18.1200d0, 16.3022d0,&
     14.9537d0, 12.3645d0, 10.0524d0, 8.08430d0, 6.64510d0, 5.09480d0, 4.30910d0], 0.2049488115480194d1, 10.9356d0) /
data ionicXrayFF( 1, 81) / t_ionicFF('Tl',  81,  0, &
    [81.0000d0, 79.7425d0, 76.6852d0, 72.8694d0, 68.8348d0, 64.8316d0, 60.9957d0, 57.4016d0, 54.0837d0,&
     51.0477d0, 48.2801d0, 43.4453d0, 39.3422d0, 35.7624d0, 32.5700d0, 29.6968d0, 24.8325d0, 21.1166d0, 18.4298d0, 16.5286d0,&
     15.1348d0, 12.5502d0, 10.2714d0, 8.29110d0, 6.80550d0, 5.17870d0, 4.37440d0], 0.2055166941596539d1, 12.8045d0) /
data ionicXrayFF( 2, 81) / t_ionicFF('Tl',  81,  0, &
    [81.0000d0, 79.7425d0, 76.6852d0, 72.8694d0, 68.8348d0, 64.8316d0, 60.9957d0, 57.4016d0, 54.0837d0,&
     51.0477d0, 48.2801d0, 43.4453d0, 39.3422d0, 35.7624d0, 32.5700d0, 29.6968d0, 24.8325d0, 21.1166d0, 18.4298d0, 16.5286d0,&
     15.1348d0, 12.5502d0, 10.2714d0, 8.29110d0, 6.80550d0, 5.17870d0, 4.37440d0], 0.2055166941596539d1, 12.8045d0) /
data ionicXrayFF( 1, 82) / t_ionicFF('Pb',  82,  0, &
    [82.0000d0, 80.6686d0, 77.4471d0, 73.5283d0, 69.4995d0, 65.5494d0, 61.7579d0, 58.1788d0, 54.8473d0,&
     51.7790d0, 48.9713d0, 44.0633d0, 39.9187d0, 36.3270d0, 33.1363d0, 30.2630d0, 25.3591d0, 21.5510d0, 18.7563d0, 16.7670d0,&
     15.3208d0, 12.7288d0, 10.4858d0, 8.49920d0, 6.97170d0, 5.26650d0, 4.43880d0], 0.2060267247025578d1, 13.5344d0) /
data ionicXrayFF( 2, 82) / t_ionicFF('Pb',  82,  0, &
    [82.0000d0, 80.6686d0, 77.4471d0, 73.5283d0, 69.4995d0, 65.5494d0, 61.7579d0, 58.1788d0, 54.8473d0,&
     51.7790d0, 48.9713d0, 44.0633d0, 39.9187d0, 36.3270d0, 33.1363d0, 30.2630d0, 25.3591d0, 21.5510d0, 18.7563d0, 16.7670d0,&
     15.3208d0, 12.7288d0, 10.4858d0, 8.49920d0, 6.97170d0, 5.26650d0, 4.43880d0], 0.2060267247025578d1, 13.5344d0) /
data ionicXrayFF( 1, 83) / t_ionicFF('Bi',  83,  0, &
    [83.0000d0, 81.6272d0, 78.2747d0, 74.2174d0, 70.1352d0, 66.2082d0, 62.4649d0, 58.9212d0, 55.5987d0,&
     52.5150d0, 49.6761d0, 44.6938d0, 40.4955d0, 36.8810d0, 33.6879d0, 30.8162d0, 25.8858d0, 21.9977d0, 19.0992d0, 17.0187d0,&
     15.5133d0, 12.9012d0, 10.6949d0, 8.70800d0, 7.14340d0, 5.35800d0, 4.50300d0], 0.2065148986585477d1, 13.8911d0) /
data ionicXrayFF( 2, 83) / t_ionicFF('Bi',  83,  0, &
    [83.0000d0, 81.6272d0, 78.2747d0, 74.2174d0, 70.1352d0, 66.2082d0, 62.4649d0, 58.9212d0, 55.5987d0,&
     52.5150d0, 49.6761d0, 44.6938d0, 40.4955d0, 36.8810d0, 33.6879d0, 30.8162d0, 25.8858d0, 21.9977d0, 19.0992d0, 17.0187d0,&
     15.5133d0, 12.9012d0, 10.6949d0, 8.70800d0, 7.14340d0, 5.35800d0, 4.50300d0], 0.2065148986585477d1, 13.8911d0) /
data ionicXrayFF( 1, 84) / t_ionicFF('Po',  84,  0, &
    [84.0000d0, 82.6037d0, 79.1498d0, 74.9467d0, 70.7698d0, 66.8295d0, 63.1218d0, 59.6215d0, 56.3256d0,&
     53.2442d0, 50.3868d0, 45.3376d0, 41.0773d0, 37.4291d0, 34.2266d0, 31.3560d0, 26.4096d0, 22.4543d0, 19.4578d0, 17.2843d0,&
     15.7138d0, 13.0684d0, 10.8982d0, 8.91680d0, 7.32000d0, 5.45330d0, 4.56750d0], 0.2070059484467947d1, 14.0629d0) /
data ionicXrayFF( 2, 84) / t_ionicFF('Po',  84,  0, &
    [84.0000d0, 82.6037d0, 79.1498d0, 74.9467d0, 70.7698d0, 66.8295d0, 63.1218d0, 59.6215d0, 56.3256d0,&
     53.2442d0, 50.3868d0, 45.3376d0, 41.0773d0, 37.4291d0, 34.2266d0, 31.3560d0, 26.4096d0, 22.4543d0, 19.4578d0, 17.2843d0,&
     15.7138d0, 13.0684d0, 10.8982d0, 8.91680d0, 7.32000d0, 5.45330d0, 4.56750d0], 0.2070059484467947d1, 14.0629d0) /
data ionicXrayFF( 1, 85) / t_ionicFF('At',  85,  0, &
    [85.0000d0, 83.6254d0, 80.1508d0, 75.8217d0, 71.4937d0, 67.4621d0, 63.7365d0, 60.2620d0, 57.0015d0,&
     53.9436d0, 51.0899d0, 46.0000d0, 41.6772d0, 37.9820d0, 34.7576d0, 31.8818d0, 26.9258d0, 22.9179d0, 19.8322d0, 17.5660d0,&
     15.9250d0, 13.2308d0, 11.0952d0, 9.12510d0, 7.50150d0, 5.55250d0, 4.63280d0], 0.2075234672851614d1, 13.7529d0) /
data ionicXrayFF( 2, 85) / t_ionicFF('At',  85,  0, &
    [85.0000d0, 83.6254d0, 80.1508d0, 75.8217d0, 71.4937d0, 67.4621d0, 63.7365d0, 60.2620d0, 57.0015d0,&
     53.9436d0, 51.0899d0, 46.0000d0, 41.6772d0, 37.9820d0, 34.7576d0, 31.8818d0, 26.9258d0, 22.9179d0, 19.8322d0, 17.5660d0,&
     15.9250d0, 13.2308d0, 11.0952d0, 9.12510d0, 7.50150d0, 5.55250d0, 4.63280d0], 0.2075234672851614d1, 13.7529d0) /
data ionicXrayFF( 1, 86) / t_ionicFF('Rn',  86,  0, &
    [86.0000d0, 84.6483d0, 81.1707d0, 76.7410d0, 72.2631d0, 68.1143d0, 64.3387d0, 60.8690d0, 57.6388d0,&
     54.6115d0, 51.7746d0, 46.6674d0, 42.2891d0, 38.5410d0, 35.2852d0, 32.3978d0, 27.4336d0, 23.3851d0, 20.2198d0, 17.8628d0,&
     16.1475d0, 13.3901d0, 11.2858d0, 9.33210d0, 7.68670d0, 5.65620d0, 4.69910d0], 0.2080759253587594d1, 13.4546d0) /
data ionicXrayFF( 2, 86) / t_ionicFF('Rn',  86,  0, &
    [86.0000d0, 84.6483d0, 81.1707d0, 76.7410d0, 72.2631d0, 68.1143d0, 64.3387d0, 60.8690d0, 57.6388d0,&
     54.6115d0, 51.7746d0, 46.6674d0, 42.2891d0, 38.5410d0, 35.2852d0, 32.3978d0, 27.4336d0, 23.3851d0, 20.2198d0, 17.8628d0,&
     16.1475d0, 13.3901d0, 11.2858d0, 9.33210d0, 7.68670d0, 5.65620d0, 4.69910d0], 0.2080759253587594d1, 13.4546d0) /
data ionicXrayFF( 1, 87) / t_ionicFF('Fr',  87,  0, &
    [87.0000d0, 85.2873d0, 81.6687d0, 77.4340d0, 73.0404d0, 68.8472d0, 65.0035d0, 61.4967d0, 58.2634d0,&
     55.2503d0, 52.4280d0, 47.3191d0, 42.9005d0, 39.1038d0, 35.8133d0, 32.9091d0, 27.9347d0, 23.8534d0, 20.6169d0, 18.1723d0,&
     16.3808d0, 13.5484d0, 11.4708d0, 9.53810d0, 7.87300d0, 5.76410d0, 4.76720d0], 0.2086992051833334d1, 18.5513d0) /
data ionicXrayFF( 2, 87) / t_ionicFF('Fr',  87,  0, &
    [87.0000d0, 85.2873d0, 81.6687d0, 77.4340d0, 73.0404d0, 68.8472d0, 65.0035d0, 61.4967d0, 58.2634d0,&
     55.2503d0, 52.4280d0, 47.3191d0, 42.9005d0, 39.1038d0, 35.8133d0, 32.9091d0, 27.9347d0, 23.8534d0, 20.6169d0, 18.1723d0,&
     16.3808d0, 13.5484d0, 11.4708d0, 9.53810d0, 7.87300d0, 5.76410d0, 4.76720d0], 0.2086992051833334d1, 18.5513d0) /
data ionicXrayFF( 1, 88) / t_ionicFF('Ra',  88,  0, &
    [88.0000d0, 86.1054d0, 82.2057d0, 77.9936d0, 73.7336d0, 69.5828d0, 65.7032d0, 62.1475d0, 48.8869d0,&
     55.8701d0, 53.0562d0, 47.9566d0, 43.5132d0, 39.6733d0, 36.3445d0, 33.4171d0, 28.4274d0, 24.3206d0, 21.0226d0, 18.4958d0,&
     16.6267d0, 13.7054d0, 11.6492d0, 9.74150d0, 8.06100d0, 5.87920d0, 4.83630d0], 0.2093543216571653d1, 20.3926d0) /
data ionicXrayFF( 2, 88) / t_ionicFF('Ra',  88,  0, &
    [88.0000d0, 86.1054d0, 82.2057d0, 77.9936d0, 73.7336d0, 69.5828d0, 65.7032d0, 62.1475d0, 48.8869d0,&
     55.8701d0, 53.0562d0, 47.9566d0, 43.5132d0, 39.6733d0, 36.3445d0, 33.4171d0, 28.4274d0, 24.3206d0, 21.0226d0, 18.4958d0,&
     16.6267d0, 13.7054d0, 11.6492d0, 9.74150d0, 8.06100d0, 5.87920d0, 4.83630d0], 0.2093543216571653d1, 20.3926d0) /
data ionicXrayFF( 1, 89) / t_ionicFF('Ac',  89,  0, &
    [89.0000d0, 87.0680d0, 82.9647d0, 78.5897d0, 74.3250d0, 70.2177d0, 66.3583d0, 62.7984d0, 59.5277d0,&
     56.5054d0, 53.6909d0, 48.5871d0, 44.1183d0, 40.2386d0, 36.8730d0, 33.9221d0, 28.9153d0, 24.7877d0, 21.4355d0, 18.8309d0,&
     16.8842d0, 13.8627d0, 11.8215d0, 9.94060d0, 8.25160d0, 6.00020d0, 4.90630d0], 0.2100357101661601d1, 20.4678d0) /
data ionicXrayFF( 2, 89) / t_ionicFF('Ac',  89,  0, &
    [89.0000d0, 87.0680d0, 82.9647d0, 78.5897d0, 74.3250d0, 70.2177d0, 66.3583d0, 62.7984d0, 59.5277d0,&
     56.5054d0, 53.6909d0, 48.5871d0, 44.1183d0, 40.2386d0, 36.8730d0, 33.9221d0, 28.9153d0, 24.7877d0, 21.4355d0, 18.8309d0,&
     16.8842d0, 13.8627d0, 11.8215d0, 9.94060d0, 8.25160d0, 6.00020d0, 4.90630d0], 0.2100357101661601d1, 20.4678d0) /
data ionicXrayFF( 1, 90) / t_ionicFF('Th',  90,  0, &
    [90.0000d0, 88.0678d0, 83.8234d0, 79.2520d0, 74.9053d0, 70.8049d0, 66.9708d0, 63.4258d0, 60.1597d0,&
     57.1382d0, 54.3240d0, 49.2145d0, 44.7218d0, 40.8040d0, 37.4010d0, 34.4236d0, 29.3967d0, 25.2526d0, 21.8542d0, 19.1773d0,&
     17.1539d0, 14.0218d0, 11.9881d0, 10.1356d0, 8.44410d0, 6.12600d0, 4.97850d0], 0.2108007974453521d1, 20.2022d0) /
data ionicXrayFF( 2, 90) / t_ionicFF('Th',  90,  0, &
    [90.0000d0, 88.0678d0, 83.8234d0, 79.2520d0, 74.9053d0, 70.8049d0, 66.9708d0, 63.4258d0, 60.1597d0,&
     57.1382d0, 54.3240d0, 49.2145d0, 44.7218d0, 40.8040d0, 37.4010d0, 34.4236d0, 29.3967d0, 25.2526d0, 21.8542d0, 19.1773d0,&
     17.1539d0, 14.0218d0, 11.9881d0, 10.1356d0, 8.44410d0, 6.12600d0, 4.97850d0], 0.2108007974453521d1, 20.2022d0) /
data ionicXrayFF( 1, 91) / t_ionicFF('Pa',  91,  0, &
    [91.0000d0, 89.1275d0, 85.0251d0, 80.5198d0, 76.0876d0, 71.8168d0, 67.8071d0, 64.1215d0, 60.7591d0,&
     57.6809d0, 54.8396d0, 49.7268d0, 45.2521d0, 41.3458d0, 37.9424d0, 34.9568d0, 29.9055d0, 25.7268d0, 22.2739d0, 19.5254d0,&
     17.4279d0, 14.1809d0, 12.1450d0, 10.3197d0, 8.63180d0, 6.25260d0, 5.05490d0], 0.2117356312343581d1, 19.6404d0) /
data ionicXrayFF( 2, 91) / t_ionicFF('Pa',  91,  0, &
    [91.0000d0, 89.1275d0, 85.0251d0, 80.5198d0, 76.0876d0, 71.8168d0, 67.8071d0, 64.1215d0, 60.7591d0,&
     57.6809d0, 54.8396d0, 49.7268d0, 45.2521d0, 41.3458d0, 37.9424d0, 34.9568d0, 29.9055d0, 25.7268d0, 22.2739d0, 19.5254d0,&
     17.4279d0, 14.1809d0, 12.1450d0, 10.3197d0, 8.63180d0, 6.25260d0, 5.05490d0], 0.2117356312343581d1, 19.6404d0) /
data ionicXrayFF( 1, 92) / t_ionicFF('U ',  92,  0, &
    [92.0000d0, 90.1546d0, 86.0667d0, 81.5218d0, 77.0215d0, 72.6719d0, 68.5817d0, 64.8221d0, 61.3996d0,&
     58.2784d0, 55.4101d0, 50.2762d0, 45.7964d0, 41.8826d0, 38.4668d0, 35.4682d0, 30.3973d0, 26.1970d0, 22.7011d0, 19.8873d0,&
     17.7164d0, 14.3449d0, 12.2993d0, 10.5019d0, 8.82080d0, 6.38560d0, 5.13330d0], 0.2127383680973260d1, 19.2909d0) /
data ionicXrayFF( 2, 92) / t_ionicFF('U ',  92,  0, &
    [92.0000d0, 90.1546d0, 86.0667d0, 81.5218d0, 77.0215d0, 72.6719d0, 68.5817d0, 64.8221d0, 61.3996d0,&
     58.2784d0, 55.4101d0, 50.2762d0, 45.7964d0, 41.8826d0, 38.4668d0, 35.4682d0, 30.3973d0, 26.1970d0, 22.7011d0, 19.8873d0,&
     17.7164d0, 14.3449d0, 12.2993d0, 10.5019d0, 8.82080d0, 6.38560d0, 5.13330d0], 0.2127383680973260d1, 19.2909d0) /

type :: t_ionicFF_peng
  character(2) :: element
  integer      :: Z,dZ
  real(fp_kind)    :: a(5),b(5)
end type t_ionicFF_peng

type(t_ionicFF_peng):: ionicFF_Peng(113)

data ionicFF_Peng(1  )/t_ionicFF_peng('H ', 1 ,  -1, [0.140E+0, 0.649E+0, 0.137E+1,  0.337E+0,  0.787E+0],  [0.984E+0,  	0.867E+1,	0.389E+2,	0.111E+3,	0.166E+3])/	
data ionicFF_Peng(2  )/t_ionicFF_peng('Li', 3 ,  +1, [0.460E-2, 0.165E-1, 0.435E-1,  0.649E-1,  0.270E-1],  [0.358E-1,  	0.239E+0,	0.879E+0,	0.264E+1,	0.709E+1])/	
data ionicFF_Peng(3  )/t_ionicFF_peng('Be', 4 ,  +2, [0.340E-2, 0.103E-1, 0.233E-1,  0.325E-1,  0.120E-1],  [0.267E-1,  	0.162E+0,	0.531E+0,	0.148E+1,	0.388E+1])/	
data ionicFF_Peng(4  )/t_ionicFF_peng('O ', 8 ,  -1, [0.205E+0, 0.628E+0, 0.117E+1,  0.103E+1,  0.290E+0],  [0.397E+0,  	0.264E+1,	0.880E+1,	0.271E+2,	0.918E+2])/	
data ionicFF_Peng(5  )/t_ionicFF_peng('O ', 8 ,  -2, [0.421E-1, 0.210E+0, 0.852E+0,  0.182E+1,  0.117E+1],  [0.609E-1,  	0.559E+0,	0.296E+1,	0.115E+2,	0.377E+2])/	
data ionicFF_Peng(6  )/t_ionicFF_peng('F ', 9 ,  -1, [0.134E+0, 0.391E+0, 0.814E+0,  0.928E+0,  0.347E+0],  [0.228E+0,  	0.147E+1,	0.468E+1,	0.132E+2,	0.360E+2])/	
data ionicFF_Peng(7  )/t_ionicFF_peng('Na', 11,  +1, [0.256E-1, 0.919E-1, 0.297E+0,  0.514E+0,  0.199E+0],  [0.397E-1,  	0.287E+0,	0.118E+1,	0.375E+1,	0.108E+2])/	
data ionicFF_Peng(8  )/t_ionicFF_peng('Mg', 12,  +2, [0.210E-1, 0.672E-1, 0.198E+0,  0.368E+0,  0.174E+0],  [0.331E-1,  	0.222E+0,	0.838E+0,	0.248E+1,	0.675E+1])/	
data ionicFF_Peng(9  )/t_ionicFF_peng('Al', 13,  +3, [0.192E-1, 0.579E-1, 0.163E+0,  0.284E+0,  0.114E+0],  [0.306E-1,  	0.198E+0,	0.713E+0,	0.204E+1,	0.525E+1])/	
data ionicFF_Peng(10 )/t_ionicFF_peng('Si', 14,  +4, [0.192E+0, 0.289E+0, 0.100E+0, -0.728E-1,  0.120E-2],  [0.359E+0,  	0.196E+1,	0.934E+1,	0.111E+2,	0.134E+2])/	
data ionicFF_Peng(11 )/t_ionicFF_peng('Cl', 17,  -1, [0.265E+0, 0.596E+0, 0.160E+1,  0.269E+1,  0.123E+1],  [0.252E+0,  	0.156E+1,	0.621E+1,	0.178E+2,	0.478E+2])/	
data ionicFF_Peng(12 )/t_ionicFF_peng('K ', 19,  +1, [0.199E+0, 0.396E+0, 0.928E+0,  0.145E+1,  0.450E+0],  [0.192E+0,  	0.110E+1,	0.391E+1,	0.975E+1,	0.234E+2])/	
data ionicFF_Peng(13 )/t_ionicFF_peng('Ca', 20,  +2, [0.164E+0, 0.327E+0, 0.743E+0,  0.116E+1,  0.307E+0],  [0.157E+0,  	0.894E+0,	0.315E+1,	0.767E+1,	0.177E+2])/	
data ionicFF_Peng(14 )/t_ionicFF_peng('Sc', 21,  +3, [0.163E+0, 0.307E+0, 0.716E+0,  0.880E+0,  0.139E+0],  [0.157E+0,  	0.899E+0,	0.306E+1,	0.705E+1,	0.161E+2])/	
data ionicFF_Peng(15 )/t_ionicFF_peng('Ti', 22,  +2, [0.399E+0, 0.104E+1, 0.121E+1, -0.797E-1,  0.352E+0],  [0.376E+0,  	0.274E+1,	0.810E+1,	0.142E+2,	0.232E+2])/	
data ionicFF_Peng(16 )/t_ionicFF_peng('Ti', 22,  +3, [0.364E+0, 0.919E+0, 0.135E+1, -0.933E+0,  0.589E+0],  [0.364E+0,  	0.267E+1,	0.818E+1,	0.118E+2,	0.149E+2])/	
data ionicFF_Peng(17 )/t_ionicFF_peng('Ti', 22,  +4, [0.116E+0, 0.256E+0, 0.565E+0,  0.772E+0,  0.132E+0],  [0.108E+0,  	0.655E+0,	0.238E+1,	0.551E+1,	0.123E+2])/	
data ionicFF_Peng(18 )/t_ionicFF_peng('V ', 23,  +2, [0.317E+0, 0.939E+0, 0.149E+1, -0.131E+1,  0.147E+1],  [0.269E+0,  	0.209E+1,	0.722E+1,	0.152E+2,	0.176E+2])/	
data ionicFF_Peng(19 )/t_ionicFF_peng('V ', 23,  +3, [0.341E+0, 0.805E+0, 0.942E+0,  0.783E-1,  0.156E+0],  [0.321E+0,  	0.223E+1,	0.599E+1,	0.134E+2,	0.169E+2])/	
data ionicFF_Peng(20 )/t_ionicFF_peng('V ', 23,  +5, [0.367E-1, 0.124E+0, 0.244E+0,  0.723E+0,  0.435E+0],  [0.330E-1,  	0.222E+0,	0.824E+0,	0.280E+1,	0.670E+1])/	
data ionicFF_Peng(21 )/t_ionicFF_peng('Cr', 24,  +2, [0.237E+0, 0.634E+0, 0.123E+1,  0.713E+0,  0.859E-1],  [0.177E+0,  	0.135E+1,	0.430E+1,	0.122E+2,	0.390E+2])/	
data ionicFF_Peng(22 )/t_ionicFF_peng('Cr', 24,  +3, [0.393E+0, 0.105E+1, 0.162E+1, -0.115E+1,  0.407E+0],  [0.359E+0,  	0.257E+1,	0.868E+1,	0.110E+2,	0.158E+2])/	
data ionicFF_Peng(23 )/t_ionicFF_peng('Cr', 24,  +4, [0.132E+0, 0.292E+0, 0.703E+0,  0.692E+0,  0.959E-1],  [0.109E+0,  	0.695E+0,	0.239E+1,	0.565E+1,	0.147E+2])/	
data ionicFF_Peng(24 )/t_ionicFF_peng('Mn', 25,  +2, [0.576E-1, 0.210E+0, 0.604E+0,  0.132E+1,  0.659E+0],  [0.398E-1,  	0.284E+0,	0.129E+1,	0.423E+1,	0.145E+2])/	
data ionicFF_Peng(25 )/t_ionicFF_peng('Mn', 25,  +3, [0.116E+0, 0.523E+0, 0.881E+0,  0.589E+0,  0.214E+0],  [0.117E-1,  	0.876E+0,	0.306E+1,	0.644E+1,	0.143E+2])/	
data ionicFF_Peng(26 )/t_ionicFF_peng('Mn', 25,  +4, [0.381E+0, 0.183E+1,-0.133E+1,  0.995E+0,  0.618E-1],  [0.354E+0,  	0.272E+1,	0.347E+1,	0.547E+1,	0.161E+2])/	
data ionicFF_Peng(27 )/t_ionicFF_peng('Fe', 26,  +2, [0.307E+0, 0.838E+0, 0.111E+1,  0.280E+0,  0.277E+0],  [0.230E+0,  	0.162E+1,	0.487E+1,	0.107E+2,	0.192E+2])/	
data ionicFF_Peng(28 )/t_ionicFF_peng('Fe', 26,  +3, [0.198E+0, 0.387E+0, 0.889E+0,  0.709E+0,  0.117E+0],  [0.154E+0,  	0.893E+0,	0.262E+1,	0.665E+1,	0.180E+2])/	
data ionicFF_Peng(29 )/t_ionicFF_peng('Co', 27,  +2, [0.213E+0, 0.488E+0, 0.998E+0,  0.828E+0,  0.230E+0],  [0.148E+0,  	0.939E+0,	0.278E+1,	0.731E+1,	0.207E+2])/	
data ionicFF_Peng(30 )/t_ionicFF_peng('Co', 27,  +3, [0.331E+0, 0.487E+0, 0.729E+0,  0.608E+0,  0.131E+0],  [0.267E+0,  	0.141E+1,	0.289E+1,	0.645E+1,	0.158E+2])/	
data ionicFF_Peng(31 )/t_ionicFF_peng('Ni', 28,  +2, [0.338E+0, 0.982E+0, 0.132E+1, -0.356E+1,  0.362E+1],  [0.237E+0,  	0.167E+1,	0.573E+1,	0.114E+2,	0.121E+2])/	
data ionicFF_Peng(32 )/t_ionicFF_peng('Ni', 28,  +3, [0.347E+0, 0.877E+0, 0.790E+0,  0.538E-1,  0.192E+0],  [0.260E+0,  	0.171E+1,	0.475E+1,	0.751E+1,	0.130E+2])/	
data ionicFF_Peng(33 )/t_ionicFF_peng('Cu', 29,  +1, [0.312E+0, 0.812E+0, 0.111E+1,  0.794E+0,  0.257E+0],  [0.201E+0,  	0.131E+1,	0.380E+1,	0.105E+2,	0.282E+2])/	
data ionicFF_Peng(34 )/t_ionicFF_peng('Cu', 29,  +2, [0.224E+0, 0.544E+0, 0.970E+0,  0.727E+0,  0.182E+0],  [0.145E+0,  	0.933E+0,	0.269E+1,	0.711E+1,	0.194E+2])/	
data ionicFF_Peng(35 )/t_ionicFF_peng('Zn', 30,  +2, [0.252E+0, 0.600E+0, 0.917E+0,  0.663E+0,  0.161E+0],  [0.161E+0,  	0.101E+1,	0.276E+1,	0.708E+1,	0.190E+2])/	
data ionicFF_Peng(36 )/t_ionicFF_peng('Ga', 31,  +3, [0.391E+0, 0.947E+0, 0.690E+0,  0.709E-1,  0.653E-1],  [0.264E+0,  	0.165E+1,	0.482E+1,	0.107E+2,	0.152E+2])/	
data ionicFF_Peng(37 )/t_ionicFF_peng('Ge', 32,  +4, [0.346E+0, 0.830E+0, 0.599E+0,  0.949E-1, -0.217E-1],  [0.232E+0,  	0.145E+1,	0.408E+1,	0.132E+2,	0.295E+2])/	
data ionicFF_Peng(38 )/t_ionicFF_peng('Br', 35,  -1, [0.125E+0, 0.563E+0, 0.143E+1,  0.352E+1,  0.322E+1],  [0.530E-1,  	0.469E+0,	0.215E+1,	0.111E+2,	0.389E+2])/	
data ionicFF_Peng(39 )/t_ionicFF_peng('Br', 37,  +1, [0.368E+0, 0.884E+0, 0.114E+1,  0.226E+1,  0.881E+0],  [0.187E+0,  	0.112E+1,	0.398E+1,	0.109E+2,	0.266E+2])/	
data ionicFF_Peng(40 )/t_ionicFF_peng('Sr', 38,  +2, [0.346E+0, 0.804E+0, 0.988E+0,  0.189E+1,  0.609E+0],  [0.176E+0,  	0.104E+1,	0.359E+1,	0.932E+1,	0.214E+2])/	
data ionicFF_Peng(41 )/t_ionicFF_peng('Y ', 39,  +3, [0.465E+0, 0.923E+0, 0.241E+1, -0.231E+1,  0.248E+1],  [0.240E+0,  	0.143E+1,	0.645E+1,	0.997E+1,	0.122E+2])/	
data ionicFF_Peng(42 )/t_ionicFF_peng('Zr', 40,  +4, [0.234E+0, 0.642E+0, 0.747E+0,  0.147E+1,  0.377E+0],  [0.113E+0,  	0.736E+0,	0.254E+1,	0.672E+1,	0.147E+2])/	
data ionicFF_Peng(43 )/t_ionicFF_peng('Nb', 41,  +3, [0.377E+0, 0.749E+0, 0.129E+1,  0.161E+1,  0.481E+0],  [0.184E+0,  	0.102E+1,	0.380E+1,	0.944E+1,	0.257E+2])/	
data ionicFF_Peng(44 )/t_ionicFF_peng('Nb', 41,  +5, [0.828E-1, 0.271E+0, 0.654E+0,  0.124E+1,  0.829E+0],  [0.369E-1,  	0.261E+0,	0.957E+0,	0.394E+1,	0.944E+1])/	
data ionicFF_Peng(45 )/t_ionicFF_peng('Mo', 42,  +3, [0.401E+0, 0.756E+0, 0.138E+1,  0.158E+1,  0.497E+0],  [0.191E+0,  	0.106E+1,	0.384E+1,	0.938E+1,	0.246E+2])/	
data ionicFF_Peng(46 )/t_ionicFF_peng('Mo', 42,  +5, [0.479E+0, 0.846E+0, 0.156E+2, -0.152E+2,  0.160E+1],  [0.241E+0,  	0.146E+1,	0.679E+1,	0.713E+1,	0.104E+2])/	
data ionicFF_Peng(47 )/t_ionicFF_peng('Mo', 42,  +6, [0.203E+0, 0.567E+0, 0.646E+0,  0.116E+1,  0.171E+0],  [0.971E-1,  	0.647E+0,	0.228E+1,	0.561E+1,	0.124E+2])/	
data ionicFF_Peng(48 )/t_ionicFF_peng('Ru', 44,  +3, [0.428E+0, 0.773E+0, 0.155E+1,  0.146E+1,  0.486E+0],  [0.191E+0,  	0.109E+1,	0.382E+1,	0.908E+1,	0.217E+2])/	
data ionicFF_Peng(49 )/t_ionicFF_peng('Ru', 44,  +4, [0.282E+0, 0.653E+0, 0.114E+1,  0.153E+1,  0.418E+0],  [0.125E+0,  	0.753E+0,	0.285E+1,	0.701E+1,	0.175E+2])/	
data ionicFF_Peng(50 )/t_ionicFF_peng('Rh', 45,  +3, [0.352E+0, 0.723E+0, 0.150E+1,  0.163E+1,  0.499E+0],  [0.151E+0,  	0.878E+0,	0.328E+1,	0.816E+1,	0.207E+2])/	
data ionicFF_Peng(51 )/t_ionicFF_peng('Rh', 45,  +4, [0.397E+0, 0.725E+0, 0.151E+1,  0.119E+1,  0.251E+0],  [0.177E+0,  	0.101E+1,	0.362E+1,	0.856E+1,	0.189E+2])/	
data ionicFF_Peng(52 )/t_ionicFF_peng('Pd', 46,  +2, [0.935E+0, 0.311E+1, 0.246E+2, -0.436E+2,  0.211E+2],  [0.393E+0,  	0.406E+1,	0.431E+2,	0.540E+2,	0.698E+2])/	
data ionicFF_Peng(53 )/t_ionicFF_peng('Pd', 46,  +4, [0.348E+0, 0.640E+0, 0.122E+1,  0.145E+1,  0.427E+0],  [0.151E+0,  	0.832E+0,	0.285E+1,	0.659E+1,	0.156E+2])/	
data ionicFF_Peng(54 )/t_ionicFF_peng('Ag', 47,  +1, [0.503E+0, 0.940E+0, 0.217E+1,  0.199E+1,  0.726E+0],  [0.199E+0,  	0.119E+1,	0.405E+1,	0.113E+2,	0.324E+2])/	
data ionicFF_Peng(55 )/t_ionicFF_peng('Ag', 47,  +2, [0.431E+0, 0.756E+0, 0.172E+1,  0.178E+1,  0.526E+0],  [0.175E+0,  	0.979E+0,	0.330E+1,	0.824E+1,	0.214E+2])/	
data ionicFF_Peng(56 )/t_ionicFF_peng('Cd', 48,  +2, [0.425E+0, 0.745E+0, 0.173E+1,  0.174E+1,  0.487E+0],  [0.168E+0,  	0.944E+0,	0.314E+1,	0.784E+1,	0.204E+2])/	
data ionicFF_Peng(57 )/t_ionicFF_peng('In', 49,  +3, [0.417E+0, 0.755E+0, 0.159E+1,  0.136E+1,  0.451E+0],  [0.164E+0,  	0.960E+0,	0.308E+1,	0.703E+1,	0.161E+2])/	
data ionicFF_Peng(58 )/t_ionicFF_peng('Sn', 50,  +2, [0.797E+0, 0.213E+1, 0.215E+1, -0.164E+1,  0.272E+1],  [0.317E+0,  	0.251E+1,	0.904E+1,	0.242E+2,	0.264E+2])/	
data ionicFF_Peng(59 )/t_ionicFF_peng('Sn', 50,  +4, [0.261E+0, 0.642E+0, 0.153E+1,  0.136E+1,  0.177E+0],  [0.957E-1,  	0.625E+0,	0.251E+1,	0.631E+1,	0.159E+2])/	
data ionicFF_Peng(60 )/t_ionicFF_peng('Sb', 51,  +3, [0.552E+0, 0.114E+1, 0.187E+1,  0.136E+1,  0.414E+0],  [0.212E+0,  	0.142E+1,	0.421E+1,	0.125E+2,	0.290E+2])/	
data ionicFF_Peng(61 )/t_ionicFF_peng('Sb', 51,  +5, [0.377E+0, 0.588E+0, 0.122E+1,  0.118E+1,  0.244E+0],  [0.151E+0,  	0.812E+0,	0.240E+1,	0.527E+1,	0.119E+2])/	
data ionicFF_Peng(62 )/t_ionicFF_peng('I ', 53,  -1, [0.901E+0, 0.280E+1, 0.561E+1, -0.869E+1,  0.126E+2],  [0.312E+0,  	0.259E+1,	0.141E+2,	0.344E+2,	0.395E+2])/	
data ionicFF_Peng(63 )/t_ionicFF_peng('Cs', 55,  +1, [0.587E+0, 0.140E+1, 0.187E+1,  0.348E+1,  0.167E+1],  [0.200E+0,  	0.138E+1,	0.412E+1,	0.130E+2,	0.318E+2])/	
data ionicFF_Peng(64 )/t_ionicFF_peng('Ba', 56,  +2, [0.733E+0, 0.205E+1, 0.230E+2, -0.152E+3,  0.134E+3],  [0.258E+0,  	0.196E+1,	0.118E+2,	0.144E+2,	0.149E+2])/	
data ionicFF_Peng(65 )/t_ionicFF_peng('La', 57,  +3, [0.493E+0, 0.110E+1, 0.150E+1,  0.270E+1,  0.108E+1],  [0.167E+0,  	0.111E+1,	0.311E+1,	0.961E+1,	0.212E+2])/	
data ionicFF_Peng(66 )/t_ionicFF_peng('Ce', 58,  +3, [0.560E+0, 0.135E+1, 0.159E+1,  0.263E+1,  0.706E+0],  [0.190E+0,  	0.130E+1,	0.393E+1,	0.107E+2,	0.238E+2])/
data ionicFF_Peng(67 )/t_ionicFF_peng('Ce', 58,  +4, [0.483E+0, 0.109E+1, 0.134E+1,  0.245E+1,  0.797E+0],  [0.165E+0,  	0.110E+1,	0.302E+1,	0.885E+1,	0.188E+2])/		
data ionicFF_Peng(68 )/t_ionicFF_peng('Pr', 59,  +3, [0.663E+0, 0.173E+1, 0.235E+1,  0.351E+0,  0.159E+1],  [0.226E+0,  	0.161E+1,	0.633E+1,	0.110E+2,	0.169E+2])/		
data ionicFF_Peng(69 )/t_ionicFF_peng('Pr', 59,  +4, [0.521E+0, 0.119E+1, 0.133E+1,  0.236E+1,  0.690E+0],  [0.177E+0,  	0.117E+1,	0.328E+1,	0.894E+1,	0.193E+2])/		
data ionicFF_Peng(70 )/t_ionicFF_peng('Nd', 60,  +3, [0.501E+0, 0.118E+1, 0.145E+1,  0.253E+1,  0.920E+0],  [0.162E+0,  	0.108E+1,	0.306E+1,	0.880E+1,	0.196E+2])/		
data ionicFF_Peng(71 )/t_ionicFF_peng('Pm', 61,  +3, [0.496E+0, 0.120E+1, 0.147E+1,  0.243E+1,  0.943E+0],  [0.156E+0,  	0.105E+1,	0.307E+1,	0.856E+1,	0.192E+2])/		
data ionicFF_Peng(72 )/t_ionicFF_peng('Sm', 62,  +3, [0.518E+0, 0.124E+1, 0.143E+1,  0.240E+1,  0.781E+0],  [0.163E+0,  	0.108E+1,	0.311E+1,	0.852E+1,	0.191E+2])/		
data ionicFF_Peng(73 )/t_ionicFF_peng('Eu', 63,  +2, [0.613E+0, 0.153E+1, 0.184E+1,  0.246E+1,  0.714E+0],  [0.190E+0,  	0.127E+1,	0.418E+1,	0.107E+2,	0.262E+2])/		
data ionicFF_Peng(74 )/t_ionicFF_peng('Eu', 63,  +3, [0.496E+0, 0.121E+1, 0.145E+1,  0.236E+1,  0.774E+0],  [0.152E+0,  	0.101E+1,	0.295E+1,	0.818E+1,	0.185E+2])/		
data ionicFF_Peng(75 )/t_ionicFF_peng('Gd', 64,  +3, [0.490E+0, 0.119E+1, 0.142E+1,  0.230E+1,  0.795E+0],  [0.148E+0,  	0.974E+0,	0.281E+1,	0.778E+1,	0.177E+2])/		
data ionicFF_Peng(76 )/t_ionicFF_peng('Tb', 65,  +3, [0.503E+0, 0.122E+1, 0.142E+1,  0.224E+1,  0.710E+0],  [0.150E+0,  	0.982E+0,	0.286E+1,	0.777E+1,	0.177E+2])/		
data ionicFF_Peng(77 )/t_ionicFF_peng('Dy', 66,  +3, [0.503E+0, 0.124E+1, 0.144E+1,  0.217E+1,  0.643E+0],  [0.148E+0,  	0.970E+0,	0.288E+1,	0.773E+1,	0.176E+2])/		
data ionicFF_Peng(78 )/t_ionicFF_peng('Ho', 67,  +3, [0.456E+0, 0.117E+1, 0.143E+1,  0.215E+1,  0.692E+0],  [0.129E+0,  	0.869E+0,	0.261E+1,	0.724E+1,	0.167E+2])/		
data ionicFF_Peng(79 )/t_ionicFF_peng('Er', 68,  +3, [0.522E+0, 0.128E+1, 0.146E+1,  0.205E+1,  0.508E+0],  [0.150E+0,  	0.964E+0,	0.293E+1,	0.772E+1,	0.178E+2])/		
data ionicFF_Peng(80 )/t_ionicFF_peng('Tm', 69,  +3, [0.475E+0, 0.120E+1, 0.142E+1,  0.205E+1,  0.584E+0],  [0.132E+0,  	0.864E+0,	0.260E+1,	0.709E+1,	0.166E+2])/		
data ionicFF_Peng(81 )/t_ionicFF_peng('Yb', 70,  +2, [0.508E+0, 0.137E+1, 0.176E+1,  0.223E+1,  0.584E+0],  [0.136E+0,  	0.922E+0,	0.312E+1,	0.872E+1,	0.237E+2])/		
data ionicFF_Peng(82 )/t_ionicFF_peng('Yb', 70,  +3, [0.498E+0, 0.122E+1, 0.139E+1,  0.197E+1,  0.559E+0],  [0.138E+0,  	0.881E+0,	0.263E+1,	0.699E+1,	0.163E+2])/		
data ionicFF_Peng(83 )/t_ionicFF_peng('Lu', 71,  +3, [0.483E+0, 0.121E+1, 0.141E+1,  0.194E+1,  0.522E+0],  [0.131E+0,  	0.845E+0,	0.257E+1,	0.688E+1,	0.162E+2])/		
data ionicFF_Peng(84 )/t_ionicFF_peng('Hf', 72,  +4, [0.522E+0, 0.122E+1, 0.137E+1,  0.168E+1,  0.312E+0],  [0.145E+0,  	0.896E+0,	0.274E+1,	0.691E+1,	0.161E+2])/		
data ionicFF_Peng(85 )/t_ionicFF_peng('Ta', 73,  +5, [0.569E+0, 0.126E+1, 0.979E+0,  0.129E+1,  0.551E+0],  [0.161E+0,  	0.972E+0,	0.276E+1,	0.540E+1,	0.109E+2])/		
data ionicFF_Peng(86 )/t_ionicFF_peng('W' , 74,  +6, [0.181E+0, 0.873E+0, 0.118E+1,  0.148E+1,  0.562E+0],  [0.118E-1,  	0.442E+0,	0.152E+1,	0.435E+1,	0.942E+1])/		
data ionicFF_Peng(87 )/t_ionicFF_peng('Os', 76,  +4, [0.586E+0, 0.131E+1, 0.163E+1,  0.171E+1,  0.540E+0],  [0.155E+0,  	0.938E+0,	0.319E+1,	0.784E+1,	0.193E+2])/		
data ionicFF_Peng(88 )/t_ionicFF_peng('Ir', 77,  +3, [0.692E+0, 0.137E+1, 0.180E+1,  0.197E+1,  0.804E+0],  [0.182E+0,  	0.104E+1,	0.347E+1,	0.851E+1,	0.212E+2])/		
data ionicFF_Peng(89 )/t_ionicFF_peng('Ir', 77,  +4, [0.653E+0, 0.129E+1, 0.150E+1,  0.174E+1,  0.683E+0],  [0.174E+0,  	0.992E+0,	0.314E+1,	0.722E+1,	0.172E+2])/		
data ionicFF_Peng(90 )/t_ionicFF_peng('Pt', 78,  +2, [0.872E+0, 0.168E+1, 0.263E+1,  0.193E+1,  0.475E+0],  [0.223E+0,  	0.135E+1,	0.499E+1,	0.136E+2,	0.330E+2])/		
data ionicFF_Peng(91 )/t_ionicFF_peng('Pt', 78,  +4, [0.550E+0, 0.121E+1, 0.162E+1,  0.195E+1,  0.610E+0],  [0.142E+0,  	0.833E+0,	0.281E+1,	0.721E+1,	0.177E+2])/		
data ionicFF_Peng(92 )/t_ionicFF_peng('Au', 79,  +1, [0.811E+0, 0.157E+1, 0.263E+1,  0.268E+1,  0.998E+0],  [0.201E+0,  	0.118E+1,	0.425E+1,	0.121E+2,	0.344E+2])/		
data ionicFF_Peng(93 )/t_ionicFF_peng('Au', 79,  +3, [0.722E+0, 0.139E+1, 0.194E+1,  0.194E+1,  0.699E+0],  [0.184E+0,  	0.106E+1,	0.358E+1,	0.856E+1,	0.204E+2])/		
data ionicFF_Peng(94 )/t_ionicFF_peng('Hg', 80,  +1, [0.796E+0, 0.156E+1, 0.272E+1,  0.276E+1,  0.118E+1],  [0.194E+0,  	0.114E+1,	0.421E+1,	0.124E+2,	0.362E+2])/		
data ionicFF_Peng(95 )/t_ionicFF_peng('Hg', 80,  +2, [0.773E+0, 0.149E+1, 0.245E+1,  0.223E+1,  0.570E+0],  [0.191E+0,  	0.112E+1,	0.400E+1,	0.108E+2,	0.276E+2])/		
data ionicFF_Peng(96 )/t_ionicFF_peng('Tl', 81,  +1, [0.820E+0, 0.157E+1, 0.278E+1,  0.282E+1,  0.131E+1],  [0.197E+0,  	0.116E+1,	0.423E+1,	0.127E+2,	0.357E+2])/		
data ionicFF_Peng(97 )/t_ionicFF_peng('Tl', 81,  +3, [0.836E+0, 0.143E+1, 0.394E+0,  0.251E+1,  0.150E+1],  [0.208E+0,  	0.120E+1,	0.257E+1,	0.486E+1,	0.135E+2])/		
data ionicFF_Peng(98 )/t_ionicFF_peng('Pb', 82,  +2, [0.755E+0, 0.144E+1, 0.248E+1,  0.245E+1,  0.103E+1],  [0.181E+0,  	0.105E+1,	0.375E+1,	0.106E+2,	0.279E+2])/		
data ionicFF_Peng(99 )/t_ionicFF_peng('Pb', 82,  +4, [0.583E+0, 0.114E+1, 0.160E+1,  0.206E+1,  0.662E+0],  [0.144E+0,  	0.796E+0,	0.258E+1,	0.622E+1,	0.148E+2])/		
data ionicFF_Peng(100)/t_ionicFF_peng('Bi', 83,  +3, [0.708E+0, 0.135E+1, 0.228E+1,  0.218E+1,  0.797E+0],  [0.170E+0,  	0.981E+0,	0.344E+1,	0.941E+1,	0.237E+2])/		
data ionicFF_Peng(101)/t_ionicFF_peng('Bi', 83,  +5, [0.654E+0, 0.118E+1, 0.125E+1,  0.166E+1,  0.778E+0],  [0.162E+0,  	0.905E+0,	0.268E+1,	0.514E+1,	0.112E+2])/		
data ionicFF_Peng(102)/t_ionicFF_peng('Ra', 88,  +2, [0.911E+0, 0.165E+1, 0.253E+1,  0.362E+1,  0.158E+1],  [0.204E+0,  	0.126E+1,	0.403E+1,	0.126E+2,	0.300E+2])/		
data ionicFF_Peng(103)/t_ionicFF_peng('Ac', 89,  +3, [0.915E+0, 0.164E+1, 0.226E+1,  0.318E+1,  0.125E+1],  [0.205E+0,  	0.128E+1,	0.392E+1,	0.113E+2,	0.251E+2])/		
data ionicFF_Peng(104)/t_ionicFF_peng('U ', 92,  +3, [0.114E+1, 0.248E+1, 0.361E+1,  0.113E+1,  0.900E+0],  [0.250E+0,  	0.184E+1,	0.739E+1,	0.180E+2,	0.227E+2])/		
data ionicFF_Peng(105)/t_ionicFF_peng('U ', 92,  +4, [0.109E+1, 0.232E+1, 0.120E+2,  0.911E+1,  0.215E+1],  [0.243E+0,  	0.175E+1,	0.779E+1,	0.831E+1,	0.165E+2])/		
data ionicFF_Peng(106)/t_ionicFF_peng('U ', 92,  +6, [0.687E+0, 0.114E+1, 0.183E+1,  0.253E+1,  0.957E+0],  [0.154E+0,  	0.861E+0,	0.258E+1,	0.770E+1,	0.159E+2])/
    contains
    
    
    
   
    !--------------------------------------------------------------------------------------
!     This function returns the electron scattering factors in
!     ANGSTROM units. The atom type is given by the index K, and
!     the scattering vector squared (in A ^ (-2)) by S2. This
!     has no relativistic mass correction at this stage. This
!     correction is carried out elsewhere in the program (in CCD
!     or RELM).
!
!     Uses 5 gaussian summation coefficients from Waasmaier and Kirfel
!     modified 4/6/96 for ions
!	elsa_ext() determines the electron scattering factor using the
!	shielded coulomb extrapolation for scattering vectors beyond
!	the limits for which the parameterisation is fitted.
!	
!	see Elsa for further descriptions, as they are essentially the
!	same function (AJD)

	
    function double_elsa_ext(nt,k,atomf,s2)
    
        implicit none
      
        integer(4) nt,m,n,k
        real(8) atomf(13,nt),s2,deltak,alpha,total,xbs
	    real(8) c1,fxray,s2l,a2
        real(8) double_elsa_ext
        data c1/2.393367d-02/

        ! alpha = inverse yukawa range in A (only used for small s2 in ions)      
        alpha=0.02d0

        if(s2.lt.1.0d-03) then
                ! Small scattering vector limit
                total=atomf(11,k)
                do n=1,5
                      total=total+atomf(n,k)
                enddo
                ! if deltak = 0 then we have a neutral atom else deltak = Z - sum a_i - c      
                deltak=float(nint(atomf(12,k)-total))


                total = 0.0d0
                do n= 1, 5
	                m = n + 5
	                total = total + atomf(n,k) * atomf(m,k)* (1.0 - atomf(m,k)/2.0d0*s2)
                enddo

                total=total+deltak/(s2+alpha**2d0)
                double_elsa_ext = c1 * total
        else
                if (s2.gt.36.0d0) then
		          ! Large scattering vector limit
	                s2l = s2 + atomf(13,k)
                      double_elsa_ext = c1 * atomf(12,k) / s2l
		          else
       	          ! scattering vector in 
		          ! parameterisation range
                      fxray = atomf(11,k)
                      do n = 1, 5
	                      m = n + 5
	                      xbs = - atomf(m,k) * s2
	                      xbs = exp(xbs)
	                      fxray = fxray + atomf(n,k) * xbs
                      enddo
                      double_elsa_ext = c1 * (atomf(12,k) - fxray) / s2
                endif
        endif

    end function double_elsa_ext
    
    
    
    function single_elsa_ext(nt,k,atomf,s2)
    
        implicit none
      
        integer(4) nt,m,n,k
        real(4) atomf(13,nt),s2,deltak,alpha,total,xbs
	    real(4) c1,fxray,s2l,a2
        real(4) single_elsa_ext
        data c1/2.393367e-02/

        ! alpha = inverse yukawa range in A (only used for small s2 in ions)      
        alpha=0.02

        if(s2.lt.1.0e-03) then
                ! Small scattering vector limit
                total=atomf(11,k)
                do n=1,5
                      total=total+atomf(n,k)
                enddo
                ! if deltak = 0 then we have a neutral atom else deltak = Z - sum a_i - c      
                deltak=float(nint(atomf(12,k)-total))


                total = 0.0
                do n= 1, 5
	                m = n + 5
	                total = total + atomf(n,k) * atomf(m,k)* (1.0 - atomf(m,k)/2.0*s2)
                enddo

                total=total+deltak/(s2+alpha**2)
                single_elsa_ext = c1 * total
        else
                if (s2.gt.36.0) then
		          ! Large scattering vector limit
	                s2l = s2 + atomf(13,k)
                      single_elsa_ext = c1 * atomf(12,k) / s2l
		          else
       	          ! scattering vector in 
		          ! parameterisation range
                      fxray = atomf(11,k)
                      do n = 1, 5
	                      m = n + 5
	                      xbs = - atomf(m,k) * s2
	                      xbs = exp(xbs)
	                      fxray = fxray + atomf(n,k) * xbs
                      enddo
                      single_elsa_ext = c1 * (atomf(12,k) - fxray) / s2
                endif
        endif

    end function single_elsa_ext
   

    function Peng_ionic_FF_integer_ionicity(s2,Z,dZ,cutoff) result(fe)
	    use m_precision	
	
	    real(fp_kind),intent(in)::s2,cutoff
	    integer*4,intent(in):: Z,dZ
        integer*4::Zapprox
	    optional:: cutoff

	    real(fp_kind)::fe,cutoff_

	    integer*4::i,j
	    
	    cutoff_ = 1e-4
	    if (present(cutoff)) cutoff_=cutoff
	    
        if (s2<cutoff_) then
		    fe = 0
	    else
		    fe = 0.023934*dZ/s2
	    endif
        
	    !First find atom
	    do i=1,113
		    if (ionicFF_Peng(i)%Z==Z.and.ionicFF_Peng(i)%dZ==dZ) then

	        cutoff_ = 1e-4
	        if (present(cutoff)) cutoff_=cutoff

	        

	        fe = fe+sum(ionicFF_Peng(i)%a(1:5)*exp(-ionicFF_Peng(i)%b(1:5)*s2))
            return
            endif
        enddo
		!write(*,*) 'A parametrization of Z = ',Z,' DeltaZ = ',dZ,'does not seem to be included in Peng (1998).'
		!write(*,*) 'It will be approximated using the ionic scattering factors of Waasmaier and Kirfel (1994).' 
        !If no atom, approximate it using the closest Z atom from Waasmeier and Kirfel
        !plus ionic contribtuion
        
        Zapprox = Z-dZ
        
        fe = fe+ elsa_ext(92,Zapprox,xrayFF(2:14,:),s2)
        
    end function
    
    function Peng_ionic_FF_fractional_ionicity(s2,Z,dZ,cutoff) result(fe)
	    use m_precision	
	
	    real(fp_kind),intent(in)::s2,cutoff,dZ
	    integer*4,intent(in):: Z
        integer*4::Zceil,Zfloor
	    optional:: cutoff

	    real(fp_kind)::fe,frac,cutoff_

	    integer*4::i,j
	    
	    cutoff_ = 1e-4
	    if (present(cutoff)) cutoff_=cutoff
        
        !Find floor and ceiling of fractional ionicity and calculate
        Zceil = ceiling(dZ)
        frac = modulo(dZ,1.0)
        fe = Peng_ionic_FF_integer_ionicity(s2,Z,Zceil,cutoff_)*frac
        Zfloor = floor(dZ)
        fe = fe+Peng_ionic_FF_integer_ionicity(s2,Z,Zfloor,cutoff_)*(1-frac)
	    
        
    end function
    
    
   end module