#include "dump2sq.h"

void SetXRDCoeff(TYPE *type, DATASET *sq){
  int i, j;
  int atoms = 220;
  char **elem=NULL;
  double **A=NULL, **B=NULL, *C=NULL;
  double q;

  /* メモリー確保 */
  type->XRDcoeff = malloc(sq->n * sizeof(double*));
  for (i=0; i<sq->n; i++) type->XRDcoeff[i] = malloc(sizeof(double) * type->types);
  elem = (char **)malloc(atoms * sizeof(char*));
  for (i=0; i<atoms; i++) elem[i] = (char *)malloc(4*sizeof(char*));

  A = (double **)malloc(atoms*sizeof(double*));
  for (i=0; i<atoms; i++) A[i] = (double *)malloc(5*sizeof(double));
  B = (double **)malloc(atoms*sizeof(double*));
  for (i=0; i<atoms; i++) B[i] = (double *)malloc(5*sizeof(double));
  C = malloc(atoms * sizeof(double));
  
  /* 初期化 */
  for(i=0; i<atoms; i++) strcpy(elem[i], "");
  for(i=0; i<atoms; i++){
    C[i] = 0.0;
    for(j=0; j<5; j++){
      A[i][j] = 0.0;
      B[i][j] = 0.0;
    }
  }
  /* All values form xcoeff/xcoeff.f */
  /* See: https://www.szfki.hu/~nphys/rmc++/downloads.html */
  /* H */
  strcpy(elem[0], "H");
  A[0][0] = 4.130480e-01;   A[0][1] = 2.949530e-01;
  A[0][2] = 1.874910e-01;   A[0][3] = 8.070100e-02;
  A[0][4] = 2.373600e-02;
  B[0][0] = 1.556995e+01;   B[0][1] = 3.239847e+01;
  B[0][2] = 5.711404e+00;   B[0][3] = 6.188987e+01;
  B[0][4] = 1.334118e+00;
  C[0] = 4.900000e-05;
  /* H' */
  strcpy(elem[1], "H'");
  A[1][0] = 4.930020e-01;   A[1][1] = 3.229120e-01;
  A[1][2] = 1.401910e-01;   A[1][3] = 4.081000e-02;
  A[1][4] = 0.000000e+00;
  B[1][0] = 1.051090e+01;   B[1][1] = 2.612570e+01;
  B[1][2] = 3.142360e+00;   B[1][3] = 5.779970e+01;
  B[1][4] = 0.000000e+00;
  C[1] = 3.038000e-03;
  /* D */
  strcpy(elem[2], "D");
  A[2][0] = 4.130480e-01;   A[2][1] = 2.949530e-01;
  A[2][2] = 1.874910e-01;   A[2][3] = 8.070100e-02;
  A[2][4] = 2.373600e-02;
  B[2][0] = 1.556995e+01;   B[2][1] = 3.239847e+01;
  B[2][2] = 5.711404e+00;   B[2][3] = 6.188987e+01;
  B[2][4] = 1.334118e+00;
  C[2] = 4.900000e-05;
  /* He */
  strcpy(elem[3], "He");
  A[3][0] = 7.323540e-01;   A[3][1] = 7.538960e-01;
  A[3][2] = 2.838190e-01;   A[3][3] = 1.900030e-01;
  A[3][4] = 3.913900e-02;
  B[3][0] = 1.155392e+01;   B[3][1] = 4.595831e+00;
  B[3][2] = 1.546299e+00;   B[3][3] = 2.646396e+01;
  B[3][4] = 3.775230e-01;
  C[3] = 4.870000e-04;
  /* Li */
  strcpy(elem[4], "Li");
  A[4][0] = 9.746370e-01;   A[4][1] = 1.584720e-01;
  A[4][2] = 8.118550e-01;   A[4][3] = 2.624160e-01;
  A[4][4] = 7.901080e-01;
  B[4][0] = 4.334946e+00;   B[4][1] = 3.424510e-01;
  B[4][2] = 9.710297e+01;   B[4][3] = 2.013638e+02;
  B[4][4] = 1.409234e+00;
  C[4] = 2.542000e-03;
  /* Be */
  strcpy(elem[5], "Be");
  A[5][0] = 1.533712e+00;   A[5][1] = 6.382830e-01;
  A[5][2] = 6.010520e-01;   A[5][3] = 1.061390e-01;
  A[5][4] = 1.118414e+00;
  B[5][0] = 4.266208e+01;   B[5][1] = 5.954200e-01;
  B[5][2] = 9.910650e+01;   B[5][3] = 1.513400e-01;
  B[5][4] = 1.843093e+00;
  C[5] = 2.511000e-03;
  /* B */
  strcpy(elem[6], "B");
  A[6][0] = 2.085185e+00;   A[6][1] = 1.064580e+00;
  A[6][2] = 1.062788e+00;   A[6][3] = 1.405150e-01;
  A[6][4] = 6.417840e-01;
  B[6][0] = 2.349407e+01;   B[6][1] = 1.137894e+00;
  B[6][2] = 6.123898e+01;   B[6][3] = 1.148860e-01;
  B[6][4] = 3.990360e-01;
  C[6] = 3.823000e-03;
  /* C */
  strcpy(elem[7], "C");
  A[7][0] = 2.657506e+00;   A[7][1] = 1.078079e+00;
  A[7][2] = 1.490909e+00;   A[7][3] = -4.241070e+00;
  A[7][4] = 7.137910e-01;
  B[7][0] = 1.478076e+01;   B[7][1] = 7.767750e-01;
  B[7][2] = 4.208684e+01;   B[7][3] = -2.940000e-04;
  B[7][4] = 2.395350e-01;
  C[7] = 4.297983e+00;
  /* N */
  strcpy(elem[8], "N");
  A[8][0] = 1.189378e+01;   A[8][1] = 3.277479e+00;
  A[8][2] = 1.858092e+00;   A[8][3] = 8.589270e-01;
  A[8][4] = 9.129850e-01;
  B[8][0] = 1.580000e-04;   B[8][1] = 1.023272e+01;
  B[8][2] = 3.034469e+01;   B[8][3] = 6.560650e-01;
  B[8][4] = 2.172870e-01;
  C[8] = -1.180490e+01;
  /* O */
  strcpy(elem[9], "O");
  A[9][0] = 2.960427e+00;   A[9][1] = 2.508818e+00;
  A[9][2] = 6.378530e-01;   A[9][3] = 7.228380e-01;
  A[9][4] = 1.142756e+00;
  B[9][0] = 1.418226e+01;   B[9][1] = 5.936858e+00;
  B[9][2] = 1.127260e-01;   B[9][3] = 3.495848e+01;
  B[9][4] = 3.902400e-01;
  C[9] = 2.701400e-02;
  /* F */
  strcpy(elem[10], "F");
  A[10][0] = 3.511943e+00;   A[10][1] = 2.772244e+00;
  A[10][2] = 6.783850e-01;   A[10][3] = 9.151590e-01;
  A[10][4] = 1.089261e+00;
  B[10][0] = 1.068786e+01;   B[10][1] = 4.380466e+00;
  B[10][2] = 9.398200e-02;   B[10][3] = 2.725520e+01;
  B[10][4] = 3.130660e-01;
  C[10] = 3.255700e-02;
  /* Ne */
  strcpy(elem[11], "Ne");
  A[11][0] = 4.183749e+00;   A[11][1] = 2.905726e+00;
  A[11][2] = 5.205130e-01;   A[11][3] = 1.135641e+00;
  A[11][4] = 1.228065e+00;
  B[11][0] = 8.175457e+00;   B[11][1] = 3.252536e+00;
  B[11][2] = 6.329500e-02;   B[11][3] = 2.181391e+01;
  B[11][4] = 2.249520e-01;
  C[11] = 2.557600e-02;
  /* Na */
  strcpy(elem[12], "Na");
  A[12][0] = 4.910127e+00;   A[12][1] = 3.081783e+00;
  A[12][2] = 1.262067e+00;   A[12][3] = 1.098938e+00;
  A[12][4] = 5.609910e-01;
  B[12][0] = 3.281434e+00;   B[12][1] = 9.119178e+00;
  B[12][2] = 1.027630e-01;   B[12][3] = 1.320139e+02;
  B[12][4] = 4.058780e-01;
  C[12] = 7.971200e-02;
  /* Mg */
  strcpy(elem[13], "Mg");
  A[13][0] = 4.708971e+00;   A[13][1] = 1.194814e+00;
  A[13][2] = 1.558157e+00;   A[13][3] = 1.170413e+00;
  A[13][4] = 3.239403e+00;
  B[13][0] = 4.875207e+00;   B[13][1] = 1.085061e+02;
  B[13][2] = 1.115160e-01;   B[13][3] = 4.829241e+01;
  B[13][4] = 1.928171e+00;
  C[13] = 1.268420e-01;
  /* Al */
  strcpy(elem[14], "Al");
  A[14][0] = 4.730796e+00;   A[14][1] = 2.313951e+00;
  A[14][2] = 1.541980e+00;   A[14][3] = 1.117564e+00;
  A[14][4] = 3.154754e+00;
  B[14][0] = 3.628931e+00;   B[14][1] = 4.305117e+01;
  B[14][2] = 9.596000e-02;   B[14][3] = 1.089324e+02;
  B[14][4] = 1.555918e+00;
  C[14] = 1.395090e-01;
  /* Si */
  strcpy(elem[15], "Si");
  A[15][0] = 5.275329e+00;   A[15][1] = 3.191038e+00;
  A[15][2] = 1.511514e+00;   A[15][3] = 1.356849e+00;
  A[15][4] = 2.519114e+00;
  B[15][0] = 2.631338e+00;   B[15][1] = 3.373073e+01;
  B[15][2] = 8.111900e-02;   B[15][3] = 8.628864e+01;
  B[15][4] = 1.170087e+00;
  C[15] = 1.450730e-01;
  /* P */
  strcpy(elem[16], "P");
  A[16][0] = 1.950541e+00;   A[16][1] = 4.146930e+00;
  A[16][2] = 1.494560e+00;   A[16][3] = 1.522042e+00;
  A[16][4] = 5.729711e+00;
  B[16][0] = 9.081390e-01;   B[16][1] = 2.704495e+01;
  B[16][2] = 7.128000e-02;   B[16][3] = 6.752019e+01;
  B[16][4] = 1.981173e+00;
  C[16] = 1.552330e-01;
  /* S */
  strcpy(elem[17], "S");
  A[17][0] = 6.372157e+00;   A[17][1] = 5.154568e+00;
  A[17][2] = 1.473732e+00;   A[17][3] = 1.635073e+00;
  A[17][4] = 1.209372e+00;
  B[17][0] = 1.514347e+00;   B[17][1] = 2.209253e+01;
  B[17][2] = 6.137300e-02;   B[17][3] = 5.544518e+01;
  B[17][4] = 6.469250e-01;
  C[17] = 1.547220e-01;
  /* Cl */
  strcpy(elem[18], "Cl");
  A[18][0] = 1.446071e+00;   A[18][1] = 6.870609e+00;
  A[18][2] = 6.151801e+00;   A[18][3] = 1.750347e+00;
  A[18][4] = 6.341680e-01;
  B[18][0] = 5.235700e-02;   B[18][1] = 1.193165e+00;
  B[18][2] = 1.834342e+01;   B[18][3] = 4.639840e+01;
  B[18][4] = 4.010050e-01;
  C[18] = 1.467730e-01;
  /* Ar */
  strcpy(elem[19], "Ar");
  A[19][0] = 7.188004e+00;   A[19][1] = 6.638454e+00;
  A[19][2] = 4.541800e-01;   A[19][3] = 1.929593e+00;
  A[19][4] = 1.523654e+00;
  B[19][0] = 9.562210e-01;   B[19][1] = 1.533988e+01;
  B[19][2] = 1.533986e+01;   B[19][3] = 3.904382e+01;
  B[19][4] = 6.240900e-02;
  C[19] = 2.659540e-01;
  /* K */
  strcpy(elem[20], "K");
  A[20][0] = 8.163991e+00;   A[20][1] = 7.146945e+00;
  A[20][2] = 1.070140e+00;   A[20][3] = 8.773160e-01;
  A[20][4] = 1.486434e+00;
  B[20][0] = 1.281632e+01;   B[20][1] = 8.089450e-01;
  B[20][2] = 2.103270e+02;   B[20][3] = 3.959765e+01;
  B[20][4] = 5.282100e-02;
  C[20] = 2.536140e-01;
  /* Ca */
  strcpy(elem[21], "Ca");
  A[21][0] = 8.593655e+00;   A[21][1] = 1.477324e+00;
  A[21][2] = 1.436254e+00;   A[21][3] = 1.182839e+00;
  A[21][4] = 7.113258e+00;
  B[21][0] = 1.046064e+01;   B[21][1] = 4.189100e-02;
  B[21][2] = 8.139038e+01;   B[21][3] = 1.698478e+02;
  B[21][4] = 6.880980e-01;
  C[21] = 1.962550e-01;
  /* Sc */
  strcpy(elem[22], "Sc");
  A[22][0] = 1.476566e+00;   A[22][1] = 1.487278e+00;
  A[22][2] = 1.600187e+00;   A[22][3] = 9.177463e+00;
  A[22][4] = 7.099750e+00;
  B[22][0] = 5.313102e+01;   B[22][1] = 3.532500e-02;
  B[22][2] = 1.373195e+02;   B[22][3] = 9.098031e+00;
  B[22][4] = 6.021020e-01;
  C[22] = 1.577650e-01;
  /* Ti */
  strcpy(elem[23], "Ti");
  A[23][0] = 9.818524e+00;   A[23][1] = 1.522646e+00;
  A[23][2] = 1.703101e+00;   A[23][3] = 1.768774e+00;
  A[23][4] = 7.082555e+00;
  B[23][0] = 8.001879e+00;   B[23][1] = 2.976300e-02;
  B[23][2] = 3.988542e+01;   B[23][3] = 1.201580e+02;
  B[23][4] = 5.324050e-01;
  C[23] = 1.024730e-01;
  /* V */
  strcpy(elem[24], "V");
  A[24][0] = 1.047358e+01;   A[24][1] = 1.547881e+00;
  A[24][2] = 1.986381e+00;   A[24][3] = 1.865616e+00;
  A[24][4] = 7.056250e+00;
  B[24][0] = 7.081940e+00;   B[24][1] = 2.604000e-02;
  B[24][2] = 3.190967e+01;   B[24][3] = 1.080228e+02;
  B[24][4] = 4.748820e-01;
  C[24] = 6.774400e-02;
  /* Cr */
  strcpy(elem[25], "Cr");
  A[25][0] = 1.100707e+01;   A[25][1] = 1.555477e+00;
  A[25][2] = 2.985293e+00;   A[25][3] = 1.347855e+00;
  A[25][4] = 7.034779e+00;
  B[25][0] = 6.366281e+00;   B[25][1] = 2.398700e-02;
  B[25][2] = 2.324484e+01;   B[25][3] = 1.057745e+02;
  B[25][4] = 4.293690e-01;
  C[25] = 6.551000e-02;
  /* Mn */
  strcpy(elem[26], "Mn");
  A[26][0] = 1.170954e+01;   A[26][1] = 1.733414e+00;
  A[26][2] = 2.673141e+00;   A[26][3] = 2.023368e+00;
  A[26][4] = 7.003180e+00;
  B[26][0] = 5.597120e+00;   B[26][1] = 1.780000e-02;
  B[26][2] = 2.178842e+01;   B[26][3] = 8.951791e+01;
  B[26][4] = 3.830540e-01;
  C[26] = -1.472930e-01;
  /* Fe */
  strcpy(elem[27], "Fe");
  A[27][0] = 1.231110e+01;   A[27][1] = 1.876623e+00;
  A[27][2] = 3.066177e+00;   A[27][3] = 2.070451e+00;
  A[27][4] = 6.975185e+00;
  B[27][0] = 5.009415e+00;   B[27][1] = 1.446100e-02;
  B[27][2] = 1.874304e+01;   B[27][3] = 8.276788e+01;
  B[27][4] = 3.465060e-01;
  C[27] = -3.049310e-01;
  /* Co */
  strcpy(elem[28], "Co");
  A[28][0] = 1.291451e+01;   A[28][1] = 2.481908e+00;
  A[28][2] = 3.466894e+00;   A[28][3] = 2.106351e+00;
  A[28][4] = 6.960892e+00;
  B[28][0] = 4.507138e+00;   B[28][1] = 9.126000e-03;
  B[28][2] = 1.643813e+01;   B[28][3] = 7.698732e+01;
  B[28][4] = 3.144180e-01;
  C[28] = -9.365720e-01;
  /* Ni */
  strcpy(elem[29], "Ni");
  A[29][0] = 1.352187e+01;   A[29][1] = 6.947285e+00;
  A[29][2] = 3.866028e+00;   A[29][3] = 2.135900e+00;
  A[29][4] = 4.284731e+00;
  B[29][0] = 4.077277e+00;   B[29][1] = 2.867630e-01;
  B[29][2] = 1.462263e+01;   B[29][3] = 7.196608e+01;
  B[29][4] = 4.437000e-03;
  C[29] = -2.762697e+00;
  /* Cu */
  strcpy(elem[30], "Cu");
  A[30][0] = 1.401419e+01;   A[30][1] = 4.784577e+00;
  A[30][2] = 5.056806e+00;   A[30][3] = 1.457971e+00;
  A[30][4] = 6.932996e+00;
  B[30][0] = 3.738280e+00;   B[30][1] = 3.744000e-03;
  B[30][2] = 1.303498e+01;   B[30][3] = 7.255479e+01;
  B[30][4] = 2.656660e-01;
  C[30] = -3.254477e+00;
  /* Zn */
  strcpy(elem[31], "Zn");
  A[31][0] = 1.474100e+01;   A[31][1] = 6.907748e+00;
  A[31][2] = 4.642337e+00;   A[31][3] = 2.191766e+00;
  A[31][4] = 3.842404e+01;
  B[31][0] = 3.388232e+00;   B[31][1] = 2.433150e-01;
  B[31][2] = 1.190369e+01;   B[31][3] = 6.331213e+01;
  B[31][4] = 3.970000e-04;
  C[31] = -3.691583e+01;
  /* Ga */
  strcpy(elem[32], "Ga");
  A[32][0] = 1.575895e+01;   A[32][1] = 6.841123e+00;
  A[32][2] = 4.121016e+00;   A[32][3] = 2.714681e+00;
  A[32][4] = 2.395246e+00;
  B[32][0] = 3.121754e+00;   B[32][1] = 2.260570e-01;
  B[32][2] = 1.248220e+01;   B[32][3] = 6.620362e+01;
  B[32][4] = 7.238000e-03;
  C[32] = -8.473950e-01;
  /* Ge */
  strcpy(elem[33], "Ge");
  A[33][0] = 1.654061e+01;   A[33][1] = 1.567900e+00;
  A[33][2] = 3.727829e+00;   A[33][3] = 3.345098e+00;
  A[33][4] = 6.785079e+00;
  B[33][0] = 2.866618e+00;   B[33][1] = 1.219800e-02;
  B[33][2] = 1.343216e+01;   B[33][3] = 5.886605e+01;
  B[33][4] = 2.109740e-01;
  C[33] = 1.872600e-02;
  /* As */
  strcpy(elem[34], "As");
  A[34][0] = 1.702564e+01;   A[34][1] = 4.503441e+00;
  A[34][2] = 3.715904e+00;   A[34][3] = 3.937200e+00;
  A[34][4] = 6.790175e+00;
  B[34][0] = 2.597739e+00;   B[34][1] = 3.012000e-03;
  B[34][2] = 1.427212e+01;   B[34][3] = 5.043800e+01;
  B[34][4] = 1.930150e-01;
  C[34] = -2.984117e+00;
  /* Se */
  strcpy(elem[35], "Se");
  A[35][0] = 1.735407e+01;   A[35][1] = 4.653248e+00;
  A[35][2] = 4.259489e+00;   A[35][3] = 4.136455e+00;
  A[35][4] = 6.749163e+00;
  B[35][0] = 2.349787e+00;   B[35][1] = 2.550000e-03;
  B[35][2] = 1.557946e+01;   B[35][3] = 4.518120e+01;
  B[35][4] = 1.774320e-01;
  C[35] = -3.160982e+00;
  /* Br */
  strcpy(elem[36], "Br");
  A[36][0] = 1.755057e+01;   A[36][1] = 5.411882e+00;
  A[36][2] = 3.937180e+00;   A[36][3] = 3.880645e+00;
  A[36][4] = 6.707793e+00;
  B[36][0] = 2.119226e+00;   B[36][1] = 1.655718e+01;
  B[36][2] = 2.481000e-03;   B[36][3] = 4.216401e+01;
  B[36][4] = 1.621210e-01;
  C[36] = -2.492088e+00;
  /* Kr */
  strcpy(elem[37], "Kr");
  A[37][0] = 1.765528e+01;   A[37][1] = 6.848105e+00;
  A[37][2] = 4.171004e+00;   A[37][3] = 3.446760e+00;
  A[37][4] = 6.685200e+00;
  B[37][0] = 1.908231e+00;   B[37][1] = 1.660624e+01;
  B[37][2] = 1.598000e-03;   B[37][3] = 3.991747e+01;
  B[37][4] = 1.468960e-01;
  C[37] = -2.810592e+00;
  /* Rb */
  strcpy(elem[38], "Rb");
  A[38][0] = 8.123134e+00;   A[38][1] = 2.138042e+00;
  A[38][2] = 6.761702e+00;   A[38][3] = 1.156051e+00;
  A[38][4] = 1.767955e+01;
  B[38][0] = 1.514239e+01;   B[38][1] = 3.354267e+01;
  B[38][2] = 1.293720e-01;   B[38][3] = 2.241325e+02;
  B[38][4] = 1.713368e+00;
  C[38] = 1.139548e+00;
  /* Sr */
  strcpy(elem[39], "Sr");
  A[39][0] = 1.773022e+01;   A[39][1] = 9.795867e+00;
  A[39][2] = 6.099763e+00;   A[39][3] = 2.620025e+00;
  A[39][4] = 6.000530e-01;
  B[39][0] = 1.563060e+00;   B[39][1] = 1.431087e+01;
  B[39][2] = 1.205740e-01;   B[39][3] = 1.357713e+02;
  B[39][4] = 1.205740e-01;
  C[39] = 1.140251e+00;
  /* Y */
  strcpy(elem[40], "Y");
  A[40][0] = 1.779204e+01;   A[40][1] = 1.025325e+01;
  A[40][2] = 5.714949e+00;   A[40][3] = 3.170516e+00;
  A[40][4] = 9.182510e-01;
  B[40][0] = 1.429691e+00;   B[40][1] = 1.313282e+01;
  B[40][2] = 1.121730e-01;   B[40][3] = 1.081970e+02;
  B[40][4] = 1.121730e-01;
  C[40] = 1.131787e+00;
  /* Zr */
  strcpy(elem[41], "Zr");
  A[41][0] = 1.785977e+01;   A[41][1] = 1.091104e+01;
  A[41][2] = 5.821115e+00;   A[41][3] = 3.512513e+00;
  A[41][4] = 7.469650e-01;
  B[41][0] = 1.310692e+00;   B[41][1] = 1.231929e+01;
  B[41][2] = 1.043530e-01;   B[41][3] = 9.177754e+01;
  B[41][4] = 1.043530e-01;
  C[41] = 1.124859e+00;
  /* Nb */
  strcpy(elem[42], "Nb");
  A[42][0] = 1.795840e+01;   A[42][1] = 1.206305e+01;
  A[42][2] = 5.007015e+00;   A[42][3] = 3.287667e+00;
  A[42][4] = 1.531019e+00;
  B[42][0] = 1.211590e+00;   B[42][1] = 1.224669e+01;
  B[42][2] = 9.861500e-02;   B[42][3] = 7.501195e+01;
  B[42][4] = 9.861500e-02;
  C[42] = 1.123452e+00;
  /* Mo */
  strcpy(elem[43], "Mo");
  A[43][0] = 6.236218e+00;   A[43][1] = 1.798771e+01;
  A[43][2] = 1.297313e+01;   A[43][3] = 3.451426e+00;
  A[43][4] = 2.108990e-01;
  B[43][0] = 9.078000e-02;   B[43][1] = 1.108310e+00;
  B[43][2] = 1.146872e+01;   B[43][3] = 6.668415e+01;
  B[43][4] = 9.078000e-02;
  C[43] = 1.108770e+00;
  /* Tc */
  strcpy(elem[44], "Tc");
  A[44][0] = 1.784096e+01;   A[44][1] = 3.428236e+00;
  A[44][2] = 1.373012e+00;   A[44][3] = 1.294736e+01;
  A[44][4] = 6.335469e+00;
  B[44][0] = 1.005729e+00;   B[44][1] = 4.190138e+01;
  B[44][2] = 1.193205e+02;   B[44][3] = 9.781542e+00;
  B[44][4] = 8.339100e-02;
  C[44] = 1.074784e+00;
  /* Ru */
  strcpy(elem[45], "Ru");
  A[45][0] = 6.271624e+00;   A[45][1] = 1.790674e+01;
  A[45][2] = 1.412327e+01;   A[45][3] = 3.746008e+00;
  A[45][4] = 9.082350e-01;
  B[45][0] = 7.704000e-02;   B[45][1] = 9.282220e-01;
  B[45][2] = 9.555345e+00;   B[45][3] = 3.586068e+01;
  B[45][4] = 1.235522e+02;
  C[45] = 1.043992e+00;
  /* Rh */
  strcpy(elem[46], "Rh");
  A[46][0] = 6.216648e+00;   A[46][1] = 1.791974e+01;
  A[46][2] = 3.854252e+00;   A[46][3] = 8.403260e-01;
  A[46][4] = 1.517350e+01;
  B[46][0] = 7.078900e-02;   B[46][1] = 8.561210e-01;
  B[46][2] = 3.388948e+01;   B[46][3] = 1.216867e+02;
  B[46][4] = 9.029517e+00;
  C[46] = 9.954520e-01;
  /* Pd */
  strcpy(elem[47], "Pd");
  A[47][0] = 6.121511e+00;   A[47][1] = 4.784063e+00;
  A[47][2] = 1.663168e+01;   A[47][3] = 4.318258e+00;
  A[47][4] = 1.324677e+01;
  B[47][0] = 6.254900e-02;   B[47][1] = 7.840310e-01;
  B[47][2] = 8.751391e+00;   B[47][3] = 3.448998e+01;
  B[47][4] = 7.840310e-01;
  C[47] = 8.830990e-01;
  /* Ag */
  strcpy(elem[48], "Ag");
  A[48][0] = 6.073874e+00;   A[48][1] = 1.715544e+01;
  A[48][2] = 4.173344e+00;   A[48][3] = 8.522380e-01;
  A[48][4] = 1.798869e+01;
  B[48][0] = 5.533300e-02;   B[48][1] = 7.896512e+00;
  B[48][2] = 2.844374e+01;   B[48][3] = 1.103761e+02;
  B[48][4] = 7.168090e-01;
  C[48] = 7.566030e-01;
  /* Cd */
  strcpy(elem[49], "Cd");
  A[49][0] = 6.080986e+00;   A[49][1] = 1.801947e+01;
  A[49][2] = 4.018197e+00;   A[49][3] = 1.303510e+00;
  A[49][4] = 1.797467e+01;
  B[49][0] = 4.899000e-02;   B[49][1] = 7.273646e+00;
  B[49][2] = 2.911928e+01;   B[49][3] = 9.583121e+01;
  B[49][4] = 6.612310e-01;
  C[49] = 6.035040e-01;
  /* In */
  strcpy(elem[50], "In");
  A[50][0] = 6.196477e+00;   A[50][1] = 1.881618e+01;
  A[50][2] = 4.050479e+00;   A[50][3] = 1.638929e+00;
  A[50][4] = 1.796291e+01;
  B[50][0] = 4.207200e-02;   B[50][1] = 6.695665e+00;
  B[50][2] = 3.100979e+01;   B[50][3] = 1.032843e+02;
  B[50][4] = 6.107140e-01;
  C[50] = 3.330970e-01;
  /* Sn */
  strcpy(elem[51], "Sn");
  A[51][0] = 1.932517e+01;   A[51][1] = 6.281571e+00;
  A[51][2] = 4.498866e+00;   A[51][3] = 1.856934e+00;
  A[51][4] = 1.791732e+01;
  B[51][0] = 6.118104e+00;   B[51][1] = 3.691500e-02;
  B[51][2] = 3.252905e+01;   B[51][3] = 9.503719e+01;
  B[51][4] = 5.656510e-01;
  C[51] = 1.190240e-01;
  /* Sb */
  strcpy(elem[52], "Sb");
  A[52][0] = 5.394956e+00;   A[52][1] = 6.549570e+00;
  A[52][2] = 1.965068e+01;   A[52][3] = 1.827820e+00;
  A[52][4] = 1.786783e+01;
  B[52][0] = 3.332652e+01;   B[52][1] = 3.097400e-02;
  B[52][2] = 5.564929e+00;   B[52][3] = 8.713097e+01;
  B[52][4] = 5.239920e-01;
  C[52] = -2.905060e-01;
  /* Te */
  strcpy(elem[53], "Te");
  A[53][0] = 6.660302e+00;   A[53][1] = 6.940756e+00;
  A[53][2] = 1.984701e+01;   A[53][3] = 1.557175e+00;
  A[53][4] = 1.780243e+01;
  B[53][0] = 3.303165e+01;   B[53][1] = 2.575000e-02;
  B[53][2] = 5.065547e+00;   B[53][3] = 8.410162e+01;
  B[53][4] = 4.876600e-01;
  C[53] = -8.066680e-01;
  /* I */
  strcpy(elem[54], "I");
  A[54][0] = 1.988450e+01;   A[54][1] = 6.736593e+00;
  A[54][2] = 8.110516e+00;   A[54][3] = 1.170953e+00;
  A[54][4] = 1.754872e+01;
  B[54][0] = 4.628591e+00;   B[54][1] = 2.775400e-02;
  B[54][2] = 3.184910e+01;   B[54][3] = 8.440639e+01;
  B[54][4] = 4.635500e-01;
  C[54] = -4.488110e-01;
  /* Xe */
  strcpy(elem[55], "Xe");
  A[55][0] = 1.997892e+01;   A[55][1] = 1.177495e+01;
  A[55][2] = 9.332182e+00;   A[55][3] = 1.244749e+00;
  A[55][4] = 1.773750e+01;
  B[55][0] = 4.143356e+00;   B[55][1] = 1.014200e-02;
  B[55][2] = 2.879620e+01;   B[55][3] = 7.528069e+01;
  B[55][4] = 4.136160e-01;
  C[55] = -6.065902e+00;
  /* Cs */
  strcpy(elem[56], "Cs");
  A[56][0] = 1.741867e+01;   A[56][1] = 8.314444e+00;
  A[56][2] = 1.032319e+01;   A[56][3] = 1.383834e+00;
  A[56][4] = 1.987625e+01;
  B[56][0] = 3.998280e-01;   B[56][1] = 1.687200e-02;
  B[56][2] = 2.560583e+01;   B[56][3] = 2.333397e+02;
  B[56][4] = 3.826915e+00;
  C[56] = -2.322802e+00;
  /* Ba */
  strcpy(elem[57], "Ba");
  A[57][0] = 1.974734e+01;   A[57][1] = 1.736848e+01;
  A[57][2] = 1.046572e+01;   A[57][3] = 2.592602e+00;
  A[57][4] = 1.100365e+01;
  B[57][0] = 3.481823e+00;   B[57][1] = 3.712240e-01;
  B[57][2] = 2.122664e+01;   B[57][3] = 1.738343e+02;
  B[57][4] = 1.071900e-02;
  C[57] = -5.183497e+00;
  /* La */
  strcpy(elem[58], "La");
  A[58][0] = 1.996602e+01;   A[58][1] = 2.732965e+01;
  A[58][2] = 1.101843e+01;   A[58][3] = 3.086696e+00;
  A[58][4] = 1.733545e+01;
  B[58][0] = 3.197408e+00;   B[58][1] = 3.446000e-03;
  B[58][2] = 1.995549e+01;   B[58][3] = 1.413820e+02;
  B[58][4] = 3.418170e-01;
  C[58] = -2.174549e+01;
  /* Ce */
  strcpy(elem[59], "Ce");
  A[59][0] = 1.735512e+01;   A[59][1] = 4.398850e+01;
  A[59][2] = 2.054665e+01;   A[59][3] = 3.130670e+00;
  A[59][4] = 1.135366e+01;
  B[59][0] = 3.283690e-01;   B[59][1] = 2.047000e-03;
  B[59][2] = 3.088196e+00;   B[59][3] = 1.349077e+02;
  B[59][4] = 1.883296e+01;
  C[59] = -3.838602e+01;
  /* Pr */
  strcpy(elem[60], "Pr");
  A[60][0] = 2.155131e+01;   A[60][1] = 1.716173e+01;
  A[60][2] = 1.190386e+01;   A[60][3] = 2.679103e+00;
  A[60][4] = 9.564197e+00;
  B[60][0] = 2.995675e+00;   B[60][1] = 3.124910e-01;
  B[60][2] = 1.771671e+01;   B[60][3] = 1.521928e+02;
  B[60][4] = 1.046800e-02;
  C[60] = -3.871068e+00;
  /* Nd */
  strcpy(elem[61], "Nd");
  A[61][0] = 1.733124e+01;   A[61][1] = 6.278392e+01;
  A[61][2] = 1.216010e+01;   A[61][3] = 2.663483e+00;
  A[61][4] = 2.223995e+01;
  B[61][0] = 3.002690e-01;   B[61][1] = 1.320000e-03;
  B[61][2] = 1.702600e+01;   B[61][3] = 1.487490e+02;
  B[61][4] = 2.910268e+00;
  C[61] = -5.718984e+01;
  /* Pm */
  strcpy(elem[62], "Pm");
  A[62][0] = 1.728639e+01;   A[62][1] = 5.156016e+01;
  A[62][2] = 1.247856e+01;   A[62][3] = 2.675515e+00;
  A[62][4] = 2.296095e+01;
  B[62][0] = 2.866200e-01;   B[62][1] = 1.550000e-03;
  B[62][2] = 1.622376e+01;   B[62][3] = 1.439845e+02;
  B[62][4] = 2.796480e+00;
  C[62] = -4.597368e+01;
  /* Sm */
  strcpy(elem[63], "Sm");
  A[63][0] = 2.370036e+01;   A[63][1] = 2.307221e+01;
  A[63][2] = 1.277778e+01;   A[63][3] = 2.684217e+00;
  A[63][4] = 1.720437e+01;
  B[63][0] = 2.689539e+00;   B[63][1] = 3.491000e-03;
  B[63][2] = 1.549544e+01;   B[63][3] = 1.398625e+02;
  B[63][4] = 2.745360e-01;
  C[63] = -1.745217e+01;
  /* Eu */
  strcpy(elem[64], "Eu");
  A[64][0] = 1.718620e+01;   A[64][1] = 3.715684e+01;
  A[64][2] = 1.310339e+01;   A[64][3] = 2.707246e+00;
  A[64][4] = 2.441927e+01;
  B[64][0] = 2.616780e-01;   B[64][1] = 1.995000e-03;
  B[64][2] = 1.478736e+01;   B[64][3] = 1.348163e+02;
  B[64][4] = 2.581883e+00;
  C[64] = -3.158669e+01;
  /* Gd */
  strcpy(elem[65], "Gd");
  A[65][0] = 2.489812e+01;   A[65][1] = 1.710495e+01;
  A[65][2] = 1.322258e+01;   A[65][3] = 3.266152e+00;
  A[65][4] = 4.899521e+01;
  B[65][0] = 2.435028e+00;   B[65][1] = 2.469610e-01;
  B[65][2] = 1.399633e+01;   B[65][3] = 1.108631e+02;
  B[65][4] = 1.383000e-03;
  C[65] = -4.350568e+01;
  /* Tb */
  strcpy(elem[66], "Tb");
  A[66][0] = 2.591001e+01;   A[66][1] = 3.234414e+01;
  A[66][2] = 1.376512e+01;   A[66][3] = 2.751404e+00;
  A[66][4] = 1.706441e+01;
  B[66][0] = 2.373912e+00;   B[66][1] = 2.034000e-03;
  B[66][2] = 1.348197e+01;   B[66][3] = 1.258365e+02;
  B[66][4] = 2.369160e-01;
  C[66] = -2.685197e+01;
  /* Dy */
  strcpy(elem[67], "Dy");
  A[67][0] = 2.667178e+01;   A[67][1] = 8.868758e+01;
  A[67][2] = 1.406545e+01;   A[67][3] = 2.768497e+00;
  A[67][4] = 1.706778e+01;
  B[67][0] = 2.282593e+00;   B[67][1] = 6.650000e-04;
  B[67][2] = 1.292023e+01;   B[67][3] = 1.219372e+02;
  B[67][4] = 2.255310e-01;
  C[67] = -8.327983e+01;
  /* Ho */
  strcpy(elem[68], "Ho");
  A[68][0] = 2.715019e+01;   A[68][1] = 1.699982e+01;
  A[68][2] = 1.405933e+01;   A[68][3] = 3.386979e+00;
  A[68][4] = 4.654647e+01;
  B[68][0] = 2.169660e+00;   B[68][1] = 2.154140e-01;
  B[68][2] = 1.221315e+01;   B[68][3] = 1.005068e+02;
  B[68][4] = 1.211000e-03;
  C[68] = -4.116525e+01;
  /* Er */
  strcpy(elem[69], "Er");
  A[69][0] = 2.817489e+01;   A[69][1] = 8.249327e+01;
  A[69][2] = 1.462400e+01;   A[69][3] = 2.802756e+00;
  A[69][4] = 1.701852e+01;
  B[69][0] = 2.120995e+00;   B[69][1] = 6.400000e-04;
  B[69][2] = 1.191526e+01;   B[69][3] = 1.145299e+02;
  B[69][4] = 2.075190e-01;
  C[69] = -7.713522e+01;
  /* Tm */
  strcpy(elem[70], "Tm");
  A[70][0] = 2.892589e+01;   A[70][1] = 7.617380e+01;
  A[70][2] = 1.490470e+01;   A[70][3] = 2.814812e+00;
  A[70][4] = 1.699812e+01;
  B[70][0] = 2.046203e+00;   B[70][1] = 6.560000e-04;
  B[70][2] = 1.146537e+01;   B[70][3] = 1.114120e+02;
  B[70][4] = 1.993760e-01;
  C[70] = -7.083981e+01;
  /* Yb */
  strcpy(elem[71], "Yb");
  A[71][0] = 2.967676e+01;   A[71][1] = 6.562407e+01;
  A[71][2] = 1.516085e+01;   A[71][3] = 2.830288e+00;
  A[71][4] = 1.699785e+01;
  B[71][0] = 1.977630e+00;   B[71][1] = 7.200000e-04;
  B[71][2] = 1.104462e+01;   B[71][3] = 1.081392e+02;
  B[71][4] = 1.921100e-01;
  C[71] = -6.031381e+01;
  /* Lu */
  strcpy(elem[72], "Lu");
  A[72][0] = 3.012287e+01;   A[72][1] = 1.509935e+01;
  A[72][2] = 5.631490e+01;   A[72][3] = 3.540980e+00;
  A[72][4] = 1.694373e+01;
  B[72][0] = 1.883090e+00;   B[72][1] = 1.034276e+01;
  B[72][2] = 7.800000e-04;   B[72][3] = 8.955925e+01;
  B[72][4] = 1.838490e-01;
  C[72] = -5.104942e+01;
  /* Hf */
  strcpy(elem[73], "Hf");
  A[73][0] = 3.061703e+01;   A[73][1] = 1.514535e+01;
  A[73][2] = 5.493355e+01;   A[73][3] = 4.096253e+00;
  A[73][4] = 1.689616e+01;
  B[73][0] = 1.795613e+00;   B[73][1] = 9.934469e+00;
  B[73][2] = 7.390000e-04;   B[73][3] = 7.618971e+01;
  B[73][4] = 1.759140e-01;
  C[73] = -4.971984e+01;
  /* Ta */
  strcpy(elem[74], "Ta");
  A[74][0] = 3.106636e+01;   A[74][1] = 1.534182e+01;
  A[74][2] = 4.927830e+01;   A[74][3] = 4.577665e+00;
  A[74][4] = 1.682832e+01;
  B[74][0] = 1.708732e+00;   B[74][1] = 9.618455e+00;
  B[74][2] = 7.600000e-04;   B[74][3] = 6.634620e+01;
  B[74][4] = 1.680020e-01;
  C[74] = -4.411903e+01;
  /* W */
  strcpy(elem[75], "W");
  A[75][0] = 3.150790e+01;   A[75][1] = 1.568250e+01;
  A[75][2] = 3.796013e+01;   A[75][3] = 4.885509e+00;
  A[75][4] = 1.679211e+01;
  B[75][0] = 1.629485e+00;   B[75][1] = 9.446448e+00;
  B[75][2] = 8.980000e-04;   B[75][3] = 5.998067e+01;
  B[75][4] = 1.607980e-01;
  C[75] = -3.286457e+01;
  /* Re */
  strcpy(elem[76], "Re");
  A[76][0] = 3.188846e+01;   A[76][1] = 1.611710e+01;
  A[76][2] = 4.239030e+01;   A[76][3] = 5.211669e+00;
  A[76][4] = 1.676759e+01;
  B[76][0] = 1.549238e+00;   B[76][1] = 9.233474e+00;
  B[76][2] = 6.890000e-04;   B[76][3] = 5.451637e+01;
  B[76][4] = 1.528150e-01;
  C[76] = -3.741268e+01;
  /* Os */
  strcpy(elem[77], "Os");
  A[77][0] = 3.221030e+01;   A[77][1] = 1.667844e+01;
  A[77][2] = 4.855991e+01;   A[77][3] = 5.455839e+00;
  A[77][4] = 1.673553e+01;
  B[77][0] = 1.473531e+00;   B[77][1] = 9.049695e+00;
  B[77][2] = 5.190000e-04;   B[77][3] = 5.021020e+01;
  B[77][4] = 1.457710e-01;
  C[77] = -4.367796e+01;
  /* Ir */
  strcpy(elem[78], "Ir");
  A[78][0] = 3.200444e+01;   A[78][1] = 1.975454e+00;
  A[78][2] = 1.707011e+01;   A[78][3] = 1.593945e+01;
  A[78][4] = 5.990003e+00;
  B[78][0] = 1.353767e+00;   B[78][1] = 8.101417e+01;
  B[78][2] = 1.280930e-01;   B[78][3] = 7.661196e+00;
  B[78][4] = 2.665940e+01;
  C[78] = 4.018893e+00;
  /* Pt */
  strcpy(elem[79], "Pt");
  A[79][0] = 3.127389e+01;   A[79][1] = 1.844544e+01;
  A[79][2] = 1.706375e+01;   A[79][3] = 5.555933e+00;
  A[79][4] = 1.575270e+00;
  B[79][0] = 1.316992e+00;   B[79][1] = 8.797154e+00;
  B[79][2] = 1.247410e-01;   B[79][3] = 4.017799e+01;
  B[79][4] = 1.316997e+00;
  C[79] = 4.050394e+00;
  /* Au */
  strcpy(elem[80], "Au");
  A[80][0] = 1.677739e+01;   A[80][1] = 1.931716e+01;
  A[80][2] = 3.297968e+01;   A[80][3] = 5.595453e+00;
  A[80][4] = 1.057685e+01;
  B[80][0] = 1.227370e-01;   B[80][1] = 8.621570e+00;
  B[80][2] = 1.256902e+00;   B[80][3] = 3.800882e+01;
  B[80][4] = 6.010000e-04;
  C[80] = -6.279078e+00;
  /* Hg */
  strcpy(elem[81], "Hg");
  A[81][0] = 1.683989e+01;   A[81][1] = 2.002382e+01;
  A[81][2] = 2.842856e+01;   A[81][3] = 5.881564e+00;
  A[81][4] = 4.714706e+00;
  B[81][0] = 1.159050e-01;   B[81][1] = 8.256927e+00;
  B[81][2] = 1.195250e+00;   B[81][3] = 3.924723e+01;
  B[81][4] = 1.195250e+00;
  C[81] = 4.076478e+00;
  /* Tl */
  strcpy(elem[82], "Tl");
  A[82][0] = 1.663079e+01;   A[82][1] = 1.938662e+01;
  A[82][2] = 3.280857e+01;   A[82][3] = 1.747191e+00;
  A[82][4] = 6.356862e+00;
  B[82][0] = 1.107040e-01;   B[82][1] = 7.181401e+00;
  B[82][2] = 1.119730e+00;   B[82][3] = 9.066026e+01;
  B[82][4] = 2.601498e+01;
  C[82] = 4.066939e+00;
  /* Pb */
  strcpy(elem[83], "Pb");
  A[83][0] = 1.641957e+01;   A[83][1] = 3.273859e+01;
  A[83][2] = 6.530247e+00;   A[83][3] = 2.342742e+00;
  A[83][4] = 1.991647e+01;
  B[83][0] = 1.054990e-01;   B[83][1] = 1.055049e+00;
  B[83][2] = 2.502589e+01;   B[83][3] = 8.090659e+01;
  B[83][4] = 6.664449e+00;
  C[83] = 4.049824e+00;
  /* Bi */
  strcpy(elem[84], "Bi");
  A[84][0] = 1.628227e+01;   A[84][1] = 3.272514e+01;
  A[84][2] = 6.678302e+00;   A[84][3] = 2.694750e+00;
  A[84][4] = 2.057656e+01;
  B[84][0] = 1.011800e-01;   B[84][1] = 1.002287e+00;
  B[84][2] = 2.571415e+01;   B[84][3] = 7.705755e+01;
  B[84][4] = 6.291882e+00;
  C[84] = 4.040914e+00;
  /* Po */
  strcpy(elem[85], "Po");
  A[85][0] = 1.628916e+01;   A[85][1] = 3.280717e+01;
  A[85][2] = 2.109516e+01;   A[85][3] = 2.505901e+00;
  A[85][4] = 7.254589e+00;
  B[85][0] = 9.812100e-02;   B[85][1] = 9.662650e-01;
  B[85][2] = 6.046622e+00;   B[85][3] = 7.659807e+01;
  B[85][4] = 2.809613e+01;
  C[85] = 4.046556e+00;
  /* At */
  strcpy(elem[86], "At");
  A[86][0] = 1.601146e+01;   A[86][1] = 3.261555e+01;
  A[86][2] = 8.113899e+00;   A[86][3] = 2.884082e+00;
  A[86][4] = 2.137787e+01;
  B[86][0] = 9.263900e-02;   B[86][1] = 9.044160e-01;
  B[86][2] = 2.654326e+01;   B[86][3] = 6.837296e+01;
  B[86][4] = 5.499512e+00;
  C[86] = 3.995684e+00;
  /* Rn */
  strcpy(elem[87], "Rn");
  A[87][0] = 1.607023e+01;   A[87][1] = 3.264111e+01;
  A[87][2] = 2.148966e+01;   A[87][3] = 2.299218e+00;
  A[87][4] = 9.480184e+00;
  B[87][0] = 9.043700e-02;   B[87][1] = 8.764090e-01;
  B[87][2] = 5.239687e+00;   B[87][3] = 6.918848e+01;
  B[87][4] = 2.763264e+01;
  C[87] = 4.020977e+00;
  /* Fr */
  strcpy(elem[88], "Fr");
  A[88][0] = 1.600738e+01;   A[88][1] = 3.266383e+01;
  A[88][2] = 2.159435e+01;   A[88][3] = 1.598497e+00;
  A[88][4] = 1.112119e+01;
  B[88][0] = 8.703100e-02;   B[88][1] = 8.401870e-01;
  B[88][2] = 4.954467e+00;   B[88][3] = 1.998058e+02;
  B[88][4] = 2.690511e+01;
  C[88] = 4.003472e+00;
  /* Ra */
  strcpy(elem[89], "Ra");
  A[89][0] = 3.256369e+01;   A[89][1] = 2.139667e+01;
  A[89][2] = 1.129809e+01;   A[89][3] = 2.834688e+00;
  A[89][4] = 1.591497e+01;
  B[89][0] = 8.019800e-01;   B[89][1] = 4.590666e+00;
  B[89][2] = 2.275897e+01;   B[89][3] = 1.604044e+02;
  B[89][4] = 8.354400e-02;
  C[89] = 3.981773e+00;
  /* Ac */
  strcpy(elem[90], "Ac");
  A[90][0] = 1.591405e+01;   A[90][1] = 3.253504e+01;
  A[90][2] = 2.155398e+01;   A[90][3] = 1.143339e+01;
  A[90][4] = 3.612409e+00;
  B[90][0] = 8.051100e-02;   B[90][1] = 7.706690e-01;
  B[90][2] = 4.352206e+00;   B[90][3] = 2.138162e+01;
  B[90][4] = 1.305007e+02;
  C[90] = 3.939212e+00;
  /* Th */
  strcpy(elem[91], "Th");
  A[91][0] = 1.578402e+01;   A[91][1] = 3.245490e+01;
  A[91][2] = 2.184922e+01;   A[91][3] = 4.239077e+00;
  A[91][4] = 1.173619e+01;
  B[91][0] = 7.706700e-02;   B[91][1] = 7.351370e-01;
  B[91][2] = 4.097976e+00;   B[91][3] = 1.094641e+02;
  B[91][4] = 2.051214e+01;
  C[91] = 3.922533e+00;
  /* Pa */
  strcpy(elem[92], "Pa");
  A[92][0] = 3.274021e+01;   A[92][1] = 2.197368e+01;
  A[92][2] = 1.295740e+01;   A[92][3] = 3.683832e+00;
  A[92][4] = 1.574406e+01;
  B[92][0] = 7.095450e-01;   B[92][1] = 4.050881e+00;
  B[92][2] = 1.923154e+01;   B[92][3] = 1.172550e+02;
  B[92][4] = 7.404000e-02;
  C[92] = 3.886066e+00;
  /* U */
  strcpy(elem[93], "U");
  A[93][0] = 1.567928e+01;   A[93][1] = 3.282431e+01;
  A[93][2] = 1.366046e+01;   A[93][3] = 3.687261e+00;
  A[93][4] = 2.227943e+01;
  B[93][0] = 7.120600e-02;   B[93][1] = 6.811770e-01;
  B[93][2] = 1.823616e+01;   B[93][3] = 1.125000e+02;
  B[93][4] = 3.930325e+00;
  C[93] = 3.854444e+00;
  /* Np */
  strcpy(elem[94], "Np");
  A[94][0] = 3.299990e+01;   A[94][1] = 2.263808e+01;
  A[94][2] = 1.421997e+01;   A[94][3] = 3.672950e+00;
  A[94][4] = 1.568324e+01;
  B[94][0] = 6.570860e-01;   B[94][1] = 3.854918e+00;
  B[94][2] = 1.743547e+01;   B[94][3] = 1.094645e+02;
  B[94][4] = 6.803300e-02;
  C[94] = 3.769391e+00;
  /* Pu */
  strcpy(elem[95], "Pu");
  A[95][0] = 3.328118e+01;   A[95][1] = 2.314854e+01;
  A[95][2] = 1.515376e+01;   A[95][3] = 3.031492e+00;
  A[95][4] = 1.570421e+01;
  B[95][0] = 6.349990e-01;   B[95][1] = 3.856168e+00;
  B[95][2] = 1.684973e+01;   B[95][3] = 1.212920e+02;
  B[95][4] = 6.485700e-02;
  C[95] = 3.664200e+00;
  /* Am */
  strcpy(elem[96], "Am");
  A[96][0] = 3.343516e+01;   A[96][1] = 2.365726e+01;
  A[96][2] = 1.557634e+01;   A[96][3] = 3.027023e+00;
  A[96][4] = 1.574610e+01;
  B[96][0] = 6.127850e-01;   B[96][1] = 3.792942e+00;
  B[96][2] = 1.619578e+01;   B[96][3] = 1.177570e+02;
  B[96][4] = 6.175500e-02;
  C[96] = 3.541160e+00;
  /* Cm */
  strcpy(elem[97], "Cm");
  A[97][0] = 1.580484e+01;   A[97][1] = 3.348080e+01;
  A[97][2] = 2.415020e+01;   A[97][3] = 3.655563e+00;
  A[97][4] = 1.549987e+01;
  B[97][0] = 5.861900e-02;   B[97][1] = 5.901600e-01;
  B[97][2] = 3.674720e+00;   B[97][3] = 1.007362e+02;
  B[97][4] = 1.540830e+01;
  C[97] = 3.390840e+00;
  /* Bk */
  strcpy(elem[98], "Bk");
  A[98][0] = 1.588907e+01;   A[98][1] = 3.362529e+01;
  A[98][2] = 2.471038e+01;   A[98][3] = 3.707139e+00;
  A[98][4] = 1.583927e+01;
  B[98][0] = 5.550300e-02;   B[98][1] = 5.695710e-01;
  B[98][2] = 3.615472e+00;   B[98][3] = 9.769479e+01;
  B[98][4] = 1.475430e+01;
  C[98] = 3.213169e+00;
  /* Cf */
  strcpy(elem[99], "Cf");
  A[99][0] = 3.379407e+01;   A[99][1] = 2.546769e+01;
  A[99][2] = 1.604849e+01;   A[99][3] = 3.657525e+00;
  A[99][4] = 1.600898e+01;
  B[99][0] = 5.504470e-01;   B[99][1] = 3.581973e+00;
  B[99][2] = 1.435739e+01;   B[99][3] = 9.606497e+01;
  B[99][4] = 5.245000e-02;
  C[99] = 3.005326e+00;
  /* Es */
  strcpy(elem[100], "Es");
  A[100][0] = 0.000000e+00;   A[100][1] = 0.000000e+00;
  A[100][2] = 0.000000e+00;   A[100][3] = 0.000000e+00;
  A[100][4] = 0.000000e+00;
  B[100][0] = 0.000000e+00;   B[100][1] = 0.000000e+00;
  B[100][2] = 0.000000e+00;   B[100][3] = 0.000000e+00;
  B[100][4] = 0.000000e+00;
  C[100] = 0.000000e+00;
  /* Fm */
  strcpy(elem[101], "Fm");
  A[101][0] = 0.000000e+00;   A[101][1] = 0.000000e+00;
  A[101][2] = 0.000000e+00;   A[101][3] = 0.000000e+00;
  A[101][4] = 0.000000e+00;
  B[101][0] = 0.000000e+00;   B[101][1] = 0.000000e+00;
  B[101][2] = 0.000000e+00;   B[101][3] = 0.000000e+00;
  B[101][4] = 0.000000e+00;
  C[101] = 0.000000e+00;
  /* Md */
  strcpy(elem[102], "Md");
  A[102][0] = 0.000000e+00;   A[102][1] = 0.000000e+00;
  A[102][2] = 0.000000e+00;   A[102][3] = 0.000000e+00;
  A[102][4] = 0.000000e+00;
  B[102][0] = 0.000000e+00;   B[102][1] = 0.000000e+00;
  B[102][2] = 0.000000e+00;   B[102][3] = 0.000000e+00;
  B[102][4] = 0.000000e+00;
  C[102] = 0.000000e+00;
  /* No */
  strcpy(elem[103], "No");
  A[103][0] = 0.000000e+00;   A[103][1] = 0.000000e+00;
  A[103][2] = 0.000000e+00;   A[103][3] = 0.000000e+00;
  A[103][4] = 0.000000e+00;
  B[103][0] = 0.000000e+00;   B[103][1] = 0.000000e+00;
  B[103][2] = 0.000000e+00;   B[103][3] = 0.000000e+00;
  B[103][4] = 0.000000e+00;
  C[103] = 0.000000e+00;
  /* Lr */
  strcpy(elem[104], "Lr");
  A[104][0] = 0.000000e+00;   A[104][1] = 0.000000e+00;
  A[104][2] = 0.000000e+00;   A[104][3] = 0.000000e+00;
  A[104][4] = 0.000000e+00;
  B[104][0] = 0.000000e+00;   B[104][1] = 0.000000e+00;
  B[104][2] = 0.000000e+00;   B[104][3] = 0.000000e+00;
  B[104][4] = 0.000000e+00;
  C[104] = 0.000000e+00;
  /* H1- */
  strcpy(elem[105], "H1-");
  A[105][0] = 7.022600e-01;   A[105][1] = 7.636660e-01;
  A[105][2] = 2.486780e-01;   A[105][3] = 2.613230e-01;
  A[105][4] = 2.301700e-02;
  B[105][0] = 2.394560e+01;   B[105][1] = 7.489792e+01;
  B[105][2] = 6.773289e+00;   B[105][3] = 2.335834e+02;
  B[105][4] = 1.337531e+00;
  C[105] = 4.250000e-04;
  /* Li1+ */
  strcpy(elem[106], "Li1+");
  A[106][0] = 4.327240e-01;   A[106][1] = 5.492570e-01;
  A[106][2] = 3.765750e-01;   A[106][3] = -3.364810e-01;
  A[106][4] = 9.760600e-01;
  B[106][0] = 2.603670e-01;   B[106][1] = 1.042836e+00;
  B[106][2] = 7.885294e+00;   B[106][3] = 2.603680e-01;
  B[106][4] = 3.042539e+00;
  C[106] = 1.764000e-03;
  /* Be2+ */
  strcpy(elem[107], "Be2+");
  A[107][0] = 3.055430e+00;   A[107][1] = -2.372617e+00;
  A[107][2] = 1.044914e+00;   A[107][3] = 5.442330e-01;
  A[107][4] = 3.817370e-01;
  B[107][0] = 1.226000e-03;   B[107][1] = 1.227000e-03;
  B[107][2] = 1.542106e+00;   B[107][3] = 4.562790e-01;
  B[107][4] = 4.047479e+00;
  C[107] = -6.537730e-01;
  /* Cval */
  strcpy(elem[108], "Cval");
  A[108][0] = 1.258489e+00;   A[108][1] = 7.282150e-01;
  A[108][2] = 1.119856e+00;   A[108][3] = 2.168133e+00;
  A[108][4] = 7.052390e-01;
  B[108][0] = 1.068377e+01;   B[108][1] = 2.081770e-01;
  B[108][2] = 8.360970e-01;   B[108][3] = 2.460370e+01;
  B[108][4] = 5.895427e+01;
  C[108] = 1.972200e-02;
  /* O1- */
  strcpy(elem[109], "O1-");
  A[109][0] = 3.106934e+00;   A[109][1] = 3.235142e+00;
  A[109][2] = 1.148886e+00;   A[109][3] = 7.839810e-01;
  A[109][4] = 6.769530e-01;
  B[109][0] = 1.986808e+01;   B[109][1] = 6.960252e+00;
  B[109][2] = 1.700430e-01;   B[109][3] = 6.569351e+01;
  B[109][4] = 6.307570e-01;
  C[109] = 4.613600e-02;
  /* O2- */
  strcpy(elem[110], "O2-");
  A[110][0] = 3.990247e+00;   A[110][1] = 2.300563e+00;
  A[110][2] = 6.072000e-01;   A[110][3] = 1.907882e+00;
  A[110][4] = 1.167080e+00;
  B[110][0] = 1.663996e+01;   B[110][1] = 5.636819e+00;
  B[110][2] = 1.084930e-01;   B[110][3] = 4.729971e+01;
  B[110][4] = 3.799840e-01;
  C[110] = 2.542900e-02;
  /* F1- */
  strcpy(elem[111], "F1-");
  A[111][0] = 4.576490e-01;   A[111][1] = 3.841561e+00;
  A[111][2] = 1.432771e+00;   A[111][3] = 8.018760e-01;
  A[111][4] = 3.395041e+00;
  B[111][0] = 9.172430e-01;   B[111][1] = 5.507803e+00;
  B[111][2] = 1.649550e-01;   B[111][3] = 5.107621e+01;
  B[111][4] = 1.582168e+01;
  C[111] = 6.952500e-02;
  /* Na1+ */
  strcpy(elem[112], "Na1+");
  A[112][0] = 3.148690e+00;   A[112][1] = 4.073989e+00;
  A[112][2] = 7.678880e-01;   A[112][3] = 9.956120e-01;
  A[112][4] = 9.682490e-01;
  B[112][0] = 2.594987e+00;   B[112][1] = 6.046925e+00;
  B[112][2] = 7.013900e-02;   B[112][3] = 1.412266e+01;
  B[112][4] = 2.170370e-01;
  C[112] = 4.530000e-02;
  /* Mg2+ */
  strcpy(elem[113], "Mg2+");
  A[113][0] = 3.062918e+00;   A[113][1] = 4.135106e+00;
  A[113][2] = 8.537420e-01;   A[113][3] = 1.036792e+00;
  A[113][4] = 8.525200e-01;
  B[113][0] = 2.015803e+00;   B[113][1] = 4.417941e+00;
  B[113][2] = 6.530700e-02;   B[113][3] = 9.669710e+00;
  B[113][4] = 1.878180e-01;
  C[113] = 5.885100e-02;
  /* Al3+ */
  strcpy(elem[114], "Al3+");
  A[114][0] = 4.132015e+00;   A[114][1] = 9.120490e-01;
  A[114][2] = 1.102425e+00;   A[114][3] = 6.148760e-01;
  A[114][4] = 3.219136e+00;
  B[114][0] = 3.528641e+00;   B[114][1] = 7.378344e+00;
  B[114][2] = 1.337080e-01;   B[114][3] = 3.906500e-02;
  B[114][4] = 1.644728e+00;
  C[114] = 1.939700e-02;
  /* Sival */
  strcpy(elem[115], "Sival");
  A[115][0] = 2.879033e+00;   A[115][1] = 3.072960e+00;
  A[115][2] = 1.515981e+00;   A[115][3] = 1.390030e+00;
  A[115][4] = 4.995051e+00;
  B[115][0] = 1.239713e+00;   B[115][1] = 3.870628e+01;
  B[115][2] = 8.148100e-02;   B[115][3] = 9.361633e+01;
  B[115][4] = 2.770293e+00;
  C[115] = 1.460300e-01;
  /* Si4+ */
  strcpy(elem[116], "Si4+");
  A[116][0] = 3.676722e+00;   A[116][1] = 3.828496e+00;
  A[116][2] = 1.258033e+00;   A[116][3] = 4.190240e-01;
  A[116][4] = 7.204210e-01;
  B[116][0] = 1.446851e+00;   B[116][1] = 3.013144e+00;
  B[116][2] = 6.439700e-02;   B[116][3] = 2.062540e-01;
  B[116][4] = 5.970222e+00;
  C[116] = 9.726600e-02;
  /* Cl1- */
  strcpy(elem[117], "Cl1-");
  A[117][0] = 1.061802e+00;   A[117][1] = 7.139886e+00;
  A[117][2] = 6.524271e+00;   A[117][3] = 2.355626e+00;
  A[117][4] = 3.582940e+01;
  B[117][0] = 1.447270e-01;   B[117][1] = 1.171795e+00;
  B[117][2] = 1.946766e+01;   B[117][3] = 6.032030e+01;
  B[117][4] = 4.360000e-04;
  C[117] = -3.491660e+01;
  /* K1+ */
  strcpy(elem[118], "K1+");
  A[118][0] = 1.760934e+01;   A[118][1] = 1.494873e+00;
  A[118][2] = 7.150305e+00;   A[118][3] = 1.089957e+01;
  A[118][4] = 1.580823e+01;
  B[118][0] = 1.884098e+01;   B[118][1] = 5.345300e-02;
  B[118][2] = 8.129400e-01;   B[118][3] = 2.226411e+01;
  B[118][4] = 1.435159e+01;
  C[118] = 2.571640e-01;
  /* Ca2+ */
  strcpy(elem[119], "Ca2+");
  A[119][0] = 8.501441e+00;   A[119][1] = 1.288048e+01;
  A[119][2] = 9.765095e+00;   A[119][3] = 7.156669e+00;
  A[119][4] = 7.111600e-01;
  B[119][0] = 1.052585e+01;   B[119][1] = -4.033000e-03;
  B[119][2] = 1.069200e-02;   B[119][3] = 6.844430e-01;
  B[119][4] = 2.723177e+01;
  C[119] = -2.101319e+01;
  /* Sc3+ */
  strcpy(elem[120], "Sc3+");
  A[120][0] = 7.104348e+00;   A[120][1] = 1.511488e+00;
  A[120][2] = -5.366977e+01;   A[120][3] = 3.840482e+01;
  A[120][4] = 2.453224e+01;
  B[120][0] = 6.019570e-01;   B[120][1] = 3.338600e-02;
  B[120][2] = 1.257214e+01;   B[120][3] = 1.085974e+01;
  B[120][4] = 1.412523e+01;
  C[120] = 1.186420e-01;
  /* Ti2+ */
  strcpy(elem[121], "Ti2+");
  A[121][0] = 7.040119e+00;   A[121][1] = 1.496285e+00;
  A[121][2] = 9.657304e+00;   A[121][3] = 6.534000e-03;
  A[121][4] = 1.649561e+00;
  B[121][0] = 5.370720e-01;   B[121][1] = 3.191400e-02;
  B[121][2] = 8.009958e+00;   B[121][3] = 2.018003e+02;
  B[121][4] = 2.403948e+01;
  C[121] = 1.503620e-01;
  /* Ti3+ */
  strcpy(elem[122], "Ti3+");
  A[122][0] = 3.658793e+01;   A[122][1] = 7.230255e+00;
  A[122][2] = -9.086077e+00;   A[122][3] = 2.084594e+00;
  A[122][4] = 1.729401e+01;
  B[122][0] = 6.810000e-04;   B[122][1] = 5.222620e-01;
  B[122][2] = 5.262317e+00;   B[122][3] = 1.588172e+01;
  B[122][4] = 6.149805e+00;
  C[122] = -3.511128e+01;
  /* Ti4+ */
  strcpy(elem[123], "Ti4+");
  A[123][0] = 4.535554e+01;   A[123][1] = 7.092900e+00;
  A[123][2] = 7.483858e+00;   A[123][3] = -4.349882e+01;
  A[123][4] = 1.678915e+00;
  B[123][0] = 9.252186e+00;   B[123][1] = 5.230460e-01;
  B[123][2] = 1.308285e+01;   B[123][3] = 1.019388e+01;
  B[123][4] = 2.306400e-02;
  C[123] = -1.106280e-01;
  /* V2+ */
  strcpy(elem[124], "V2+");
  A[124][0] = 7.754356e+00;   A[124][1] = 2.064100e+00;
  A[124][2] = 2.576998e+00;   A[124][3] = 2.011404e+00;
  A[124][4] = 7.126177e+00;
  B[124][0] = 7.066315e+00;   B[124][1] = 1.499300e-02;
  B[124][2] = 7.066308e+00;   B[124][3] = 2.205579e+01;
  B[124][4] = 4.675680e-01;
  C[124] = -5.333790e-01;
  /* V3+ */
  strcpy(elem[125], "V3+");
  A[125][0] = 9.958480e+00;   A[125][1] = 1.596350e+00;
  A[125][2] = 1.483442e+00;   A[125][3] = -1.084604e+01;
  A[125][4] = 1.733287e+01;
  B[125][0] = 6.763041e+00;   B[125][1] = 5.689500e-02;
  B[125][2] = 1.775003e+01;   B[125][3] = 3.288260e-01;
  B[125][4] = 3.880130e-01;
  C[125] = 4.749210e-01;
  /* V5+ */
  strcpy(elem[126], "V5+");
  A[126][0] = 1.557502e+01;   A[126][1] = 8.448095e+00;
  A[126][2] = 1.612040e+00;   A[126][3] = -9.721855e+00;
  A[126][4] = 1.534029e+00;
  B[126][0] = 6.827080e-01;   B[126][1] = 5.566640e+00;
  B[126][2] = 1.052708e+01;   B[126][3] = 9.079610e-01;
  B[126][4] = 6.666700e-02;
  C[126] = 5.526760e-01;
  /* Cr2+ */
  strcpy(elem[127], "Cr2+");
  A[127][0] = 1.059888e+01;   A[127][1] = 1.565858e+00;
  A[127][2] = 2.728280e+00;   A[127][3] = 9.806400e-02;
  A[127][4] = 6.959321e+00;
  B[127][0] = 6.151846e+00;   B[127][1] = 2.351900e-02;
  B[127][2] = 1.743282e+01;   B[127][3] = 5.400239e+01;
  B[127][4] = 4.263010e-01;
  C[127] = 4.987000e-02;
  /* Cr3+ */
  strcpy(elem[128], "Cr3+");
  A[128][0] = 7.989310e+00;   A[128][1] = 1.765079e+00;
  A[128][2] = 2.627125e+00;   A[128][3] = 1.829380e+00;
  A[128][4] = 6.980908e+00;
  B[128][0] = 6.068867e+00;   B[128][1] = 1.834200e-02;
  B[128][2] = 6.068887e+00;   B[128][3] = 1.630928e+01;
  B[128][4] = 4.208640e-01;
  C[128] = -1.921230e-01;
  /* Mn2+ */
  strcpy(elem[129], "Mn2+");
  A[129][0] = 1.128771e+01;   A[129][1] = 2.604241e+01;
  A[129][2] = 3.058096e+00;   A[129][3] = 9.025800e-02;
  A[129][4] = 7.088306e+00;
  B[129][0] = 5.506225e+00;   B[129][1] = 7.740000e-04;
  B[129][2] = 1.615857e+01;   B[129][3] = 5.476635e+01;
  B[129][4] = 3.755800e-01;
  C[129] = -2.456613e+01;
  /* Mn3+ */
  strcpy(elem[130], "Mn3+");
  A[130][0] = 6.926972e+00;   A[130][1] = 2.081342e+00;
  A[130][2] = 1.112838e+01;   A[130][3] = 2.375107e+00;
  A[130][4] = -4.192870e-01;
  B[130][0] = 3.783150e-01;   B[130][1] = 1.505400e-02;
  B[130][2] = 5.379957e+00;   B[130][3] = 1.442959e+01;
  B[130][4] = 4.939000e-03;
  C[130] = -9.371300e-02;
  /* Mn4+ */
  strcpy(elem[131], "Mn4+");
  A[131][0] = 1.240913e+01;   A[131][1] = 7.466993e+00;
  A[131][2] = 1.809947e+00;   A[131][3] = -1.213848e+01;
  A[131][4] = 1.078025e+01;
  B[131][0] = 3.004000e-01;   B[131][1] = 1.128140e-01;
  B[131][2] = 1.252076e+01;   B[131][3] = 1.686530e-01;
  B[131][4] = 5.173237e+00;
  C[131] = 6.721460e-01;
  /* Fe2+ */
  strcpy(elem[132], "Fe2+");
  A[132][0] = 1.177676e+01;   A[132][1] = 1.116510e+01;
  A[132][2] = 3.533495e+00;   A[132][3] = 1.653450e-01;
  A[132][4] = 7.036932e+00;
  B[132][0] = 4.912232e+00;   B[132][1] = 1.748000e-03;
  B[132][2] = 1.416656e+01;   B[132][3] = 4.238196e+01;
  B[132][4] = 3.413240e-01;
  C[132] = -9.676919e+00;
  /* Fe3+ */
  strcpy(elem[133], "Fe3+");
  A[133][0] = 9.721638e+00;   A[133][1] = 6.340385e+01;
  A[133][2] = 2.141347e+00;   A[133][3] = 2.629274e+00;
  A[133][4] = 7.033846e+00;
  B[133][0] = 4.869297e+00;   B[133][1] = 2.930000e-04;
  B[133][2] = 4.867602e+00;   B[133][3] = 1.353908e+01;
  B[133][4] = 3.385200e-01;
  C[133] = -6.193073e+01;
  /* Co2+ */
  strcpy(elem[134], "Co2+");
  A[134][0] = 6.993840e+00;   A[134][1] = 2.628581e+01;
  A[134][2] = 1.225429e+01;   A[134][3] = 2.461140e-01;
  A[134][4] = 4.017407e+00;
  B[134][0] = 3.107790e-01;   B[134][1] = 6.840000e-04;
  B[134][2] = 4.400528e+00;   B[134][3] = 3.574145e+01;
  B[134][4] = 1.253639e+01;
  C[134] = -2.479685e+01;
  /* Co3+ */
  strcpy(elem[135], "Co3+");
  A[135][0] = 6.861739e+00;   A[135][1] = 2.678570e+00;
  A[135][2] = 1.228189e+01;   A[135][3] = 3.501741e+00;
  A[135][4] = -1.793840e-01;
  B[135][0] = 3.097940e-01;   B[135][1] = 8.142000e-03;
  B[135][2] = 4.331703e+00;   B[135][3] = 1.191417e+01;
  B[135][4] = 1.191417e+01;
  C[135] = -1.147345e+00;
  /* Ni2+ */
  strcpy(elem[136], "Ni2+");
  A[136][0] = 1.251902e+01;   A[136][1] = 3.783206e+01;
  A[136][2] = 4.387257e+00;   A[136][3] = 6.615520e-01;
  A[136][4] = 6.949072e+00;
  B[136][0] = 3.933053e+00;   B[136][1] = 4.420000e-04;
  B[136][2] = 1.044918e+01;   B[136][3] = 2.386100e+01;
  B[136][4] = 2.837230e-01;
  C[136] = -3.634447e+01;
  /* Ni3+ */
  strcpy(elem[137], "Ni3+");
  A[137][0] = 1.357937e+01;   A[137][1] = 1.902844e+00;
  A[137][2] = 1.285927e+01;   A[137][3] = 3.811005e+00;
  A[137][4] = -6.838595e+00;
  B[137][0] = 3.131400e-01;   B[137][1] = 1.262100e-02;
  B[137][2] = 3.906407e+00;   B[137][3] = 1.089431e+01;
  B[137][4] = 3.443790e-01;
  C[137] = -3.176180e-01;
  /* Cu1+ */
  strcpy(elem[138], "Cu1+");
  A[138][0] = 1.296076e+01;   A[138][1] = 1.634215e+01;
  A[138][2] = 1.110102e+00;   A[138][3] = 5.520682e+00;
  A[138][4] = 6.915452e+00;
  B[138][0] = 3.576010e+00;   B[138][1] = 9.750000e-04;
  B[138][2] = 2.952322e+01;   B[138][3] = 1.011428e+01;
  B[138][4] = 2.613260e-01;
  C[138] = -1.484932e+01;
  /* Cu2+ */
  strcpy(elem[139], "Cu2+");
  A[139][0] = 1.189557e+01;   A[139][1] = 1.634498e+01;
  A[139][2] = 5.799817e+00;   A[139][3] = 1.048804e+00;
  A[139][4] = 6.789088e+00;
  B[139][0] = 3.378519e+00;   B[139][1] = 9.240000e-04;
  B[139][2] = 8.133653e+00;   B[139][3] = 2.052652e+01;
  B[139][4] = 2.547410e-01;
  C[139] = -1.487838e+01;
  /* Zn2+ */
  strcpy(elem[140], "Zn2+");
  A[140][0] = 1.334077e+01;   A[140][1] = 1.042886e+01;
  A[140][2] = 5.544489e+00;   A[140][3] = 7.622950e-01;
  A[140][4] = 6.869172e+00;
  B[140][0] = 3.215913e+00;   B[140][1] = 1.413000e-03;
  B[140][2] = 8.542680e+00;   B[140][3] = 2.189176e+01;
  B[140][4] = 2.392150e-01;
  C[140] = -8.945248e+00;
  /* Ga3+ */
  strcpy(elem[141], "Ga3+");
  A[141][0] = 1.312387e+01;   A[141][1] = 3.528819e+01;
  A[141][2] = 6.126979e+00;   A[141][3] = 6.115510e-01;
  A[141][4] = 6.724807e+00;
  B[141][0] = 2.809960e+00;   B[141][1] = 3.230000e-04;
  B[141][2] = 6.831534e+00;   B[141][3] = 1.678431e+01;
  B[141][4] = 2.120020e-01;
  C[141] = -3.387512e+01;
  /* Ge4+ */
  strcpy(elem[142], "Ge4+");
  A[142][0] = 6.876636e+00;   A[142][1] = 6.779091e+00;
  A[142][2] = 9.969591e+00;   A[142][3] = 3.135857e+00;
  A[142][4] = 1.523890e-01;
  B[142][0] = 2.025174e+00;   B[142][1] = 1.766500e-01;
  B[142][2] = 3.573822e+00;   B[142][3] = 7.685848e+00;
  B[142][4] = 1.667757e+01;
  C[142] = 1.086542e+00;
  /* Br1- */
  strcpy(elem[143], "Br1-");
  A[143][0] = 1.771431e+01;   A[143][1] = 6.466926e+00;
  A[143][2] = 6.947385e+00;   A[143][3] = 4.402674e+00;
  A[143][4] = -6.972790e-01;
  B[143][0] = 2.122554e+00;   B[143][1] = 1.905077e+01;
  B[143][2] = 1.527080e-01;   B[143][3] = 5.869036e+01;
  B[143][4] = 5.869037e+01;
  C[143] = 1.152674e+00;
  /* Rb1+ */
  strcpy(elem[144], "Rb1+");
  A[144][0] = 1.768432e+01;   A[144][1] = 7.761588e+00;
  A[144][2] = 6.680874e+00;   A[144][3] = 2.668883e+00;
  A[144][4] = 7.097400e-02;
  B[144][0] = 1.710209e+00;   B[144][1] = 1.491986e+01;
  B[144][2] = 1.285420e-01;   B[144][3] = 3.165448e+01;
  B[144][4] = 1.285430e-01;
  C[144] = 1.133263e+00;
  /* Sr2+ */
  strcpy(elem[145], "Sr2+");
  A[145][0] = 1.769497e+01;   A[145][1] = 1.275762e+00;
  A[145][2] = 6.154252e+00;   A[145][3] = 9.234786e+00;
  A[145][4] = 5.159950e-01;
  B[145][0] = 1.550888e+00;   B[145][1] = 3.013304e+01;
  B[145][2] = 1.187740e-01;   B[145][3] = 1.382180e+01;
  B[145][4] = 1.187740e-01;
  C[145] = 1.125309e+00;
  /* Y3+ */
  strcpy(elem[146], "Y3+");
  A[146][0] = 4.666037e+01;   A[146][1] = 1.036969e+01;
  A[146][2] = 4.623042e+00;   A[146][3] = -6.217083e+01;
  A[146][4] = 1.747115e+01;
  B[146][0] = -1.997100e-02;   B[146][1] = 1.318026e+01;
  B[146][2] = 1.763980e-01;   B[146][3] = -1.672700e-02;
  B[146][4] = 1.467348e+00;
  C[146] = 1.902384e+01;
  /* Zr4+ */
  strcpy(elem[147], "Zr4+");
  A[147][0] = 6.802956e+00;   A[147][1] = 1.769925e+01;
  A[147][2] = 1.065065e+01;   A[147][3] = -2.481080e-01;
  A[147][4] = 2.503380e-01;
  B[147][0] = 9.622800e-02;   B[147][1] = 1.296127e+00;
  B[147][2] = 1.124071e+01;   B[147][3] = -2.192590e-01;
  B[147][4] = -2.190210e-01;
  C[147] = 8.279020e-01;
  /* Nb3+ */
  strcpy(elem[148], "Nb3+");
  A[148][0] = 1.771432e+01;   A[148][1] = 1.675213e+00;
  A[148][2] = 7.483963e+00;   A[148][3] = 8.322464e+00;
  A[148][4] = 1.114357e+01;
  B[148][0] = 1.172419e+00;   B[148][1] = 3.010279e+01;
  B[148][2] = 8.025500e-02;   B[148][3] = -2.983000e-03;
  B[148][4] = 1.045669e+01;
  C[148] = -8.339573e+00;
  /* Nb5+ */
  strcpy(elem[149], "Nb5+");
  A[149][0] = 1.758021e+01;   A[149][1] = 7.633277e+00;
  A[149][2] = 1.079350e+01;   A[149][3] = 1.808840e-01;
  A[149][4] = 6.783792e+01;
  B[149][0] = 1.165852e+00;   B[149][1] = 7.855800e-02;
  B[149][2] = 9.507652e+00;   B[149][3] = 3.162166e+01;
  B[149][4] = -4.380000e-04;
  C[149] = -6.802478e+01;
  /* Mo3+ */
  strcpy(elem[150], "Mo3+");
  A[150][0] = 7.447050e+00;   A[150][1] = 1.777812e+01;
  A[150][2] = 1.188607e+01;   A[150][3] = 1.997905e+00;
  A[150][4] = 1.789626e+00;
  B[150][0] = 7.200000e-02;   B[150][1] = 1.073145e+00;
  B[150][2] = 9.834720e+00;   B[150][3] = 2.822175e+01;
  B[150][4] = -1.167400e-02;
  C[150] = -1.898764e+00;
  /* Mo5+ */
  strcpy(elem[151], "Mo5+");
  A[151][0] = 7.929879e+00;   A[151][1] = 1.766767e+01;
  A[151][2] = 1.151599e+01;   A[151][3] = 5.004020e-01;
  A[151][4] = 7.744408e+01;
  B[151][0] = 6.885600e-02;   B[151][1] = 1.068064e+00;
  B[151][2] = 9.046229e+00;   B[151][3] = 2.655895e+01;
  B[151][4] = -4.730000e-04;
  C[151] = -7.805660e+01;
  /* Mo6+ */
  strcpy(elem[152], "Mo6+");
  A[152][0] = 3.475768e+01;   A[152][1] = 9.653037e+00;
  A[152][2] = 6.584769e+00;   A[152][3] = -1.862812e+01;
  A[152][4] = 2.490594e+00;
  B[152][0] = 1.301770e+00;   B[152][1] = 7.123843e+00;
  B[152][2] = 9.409700e-02;   B[152][3] = 1.617443e+00;
  B[152][4] = 1.233543e+01;
  C[152] = 1.141916e+00;
  /* Ru3+ */
  strcpy(elem[153], "Ru3+");
  A[153][0] = 1.789476e+01;   A[153][1] = 1.357953e+01;
  A[153][2] = 1.072925e+01;   A[153][3] = 2.474095e+00;
  A[153][4] = 4.822800e+01;
  B[153][0] = 9.028270e-01;   B[153][1] = 8.740579e+00;
  B[153][2] = 4.512500e-02;   B[153][3] = 2.476495e+01;
  B[153][4] = -1.699000e-03;
  C[153] = -5.190524e+01;
  /* Ru4+ */
  strcpy(elem[154], "Ru4+");
  A[154][0] = 1.784578e+01;   A[154][1] = 1.345508e+01;
  A[154][2] = 1.022909e+01;   A[154][3] = 1.653524e+00;
  A[154][4] = 1.405979e+01;
  B[154][0] = 9.010700e-01;   B[154][1] = 8.482392e+00;
  B[154][2] = 4.597200e-02;   B[154][3] = 2.301527e+01;
  B[154][4] = -4.889000e-03;
  C[154] = -1.724176e+01;
  /* Rh3+ */
  strcpy(elem[155], "Rh3+");
  A[155][0] = 1.775862e+01;   A[155][1] = 1.456981e+01;
  A[155][2] = 5.298320e+00;   A[155][3] = 2.533579e+00;
  A[155][4] = 8.797530e-01;
  B[155][0] = 8.417790e-01;   B[155][1] = 8.319533e+00;
  B[155][2] = 6.905000e-02;   B[155][3] = 2.370913e+01;
  B[155][4] = 6.905000e-02;
  C[155] = 9.608430e-01;
  /* Rh4+ */
  strcpy(elem[156], "Rh4+");
  A[156][0] = 1.771619e+01;   A[156][1] = 1.444665e+01;
  A[156][2] = 5.185801e+00;   A[156][3] = 1.703448e+00;
  A[156][4] = 9.899920e-01;
  B[156][0] = 8.405720e-01;   B[156][1] = 8.100647e+00;
  B[156][2] = 6.899500e-02;   B[156][3] = 2.235731e+01;
  B[156][4] = 6.899500e-02;
  C[156] = 9.599410e-01;
  /* Pd2+ */
  strcpy(elem[157], "Pd2+");
  A[157][0] = 6.122282e+00;   A[157][1] = 1.565101e+01;
  A[157][2] = 3.513508e+00;   A[157][3] = 9.060790e+00;
  A[157][4] = 8.771199e+00;
  B[157][0] = 6.242400e-02;   B[157][1] = 8.018296e+00;
  B[157][2] = 2.478428e+01;   B[157][3] = 7.764570e-01;
  B[157][4] = 7.764570e-01;
  C[157] = 8.793360e-01;
  /* Pd4+ */
  strcpy(elem[158], "Pd4+");
  A[158][0] = 6.152421e+00;   A[158][1] = -9.606902e+01;
  A[158][2] = 3.162214e+01;   A[158][3] = 8.157825e+01;
  A[158][4] = 1.780140e+01;
  B[158][0] = 6.395100e-02;   B[158][1] = 1.109035e+01;
  B[158][2] = 1.346615e+01;   B[158][3] = 9.758302e+00;
  B[158][4] = 7.830140e-01;
  C[158] = 9.158740e-01;
  /* Ag1+ */
  strcpy(elem[159], "Ag1+");
  A[159][0] = 6.091192e+00;   A[159][1] = 4.019526e+00;
  A[159][2] = 1.694817e+01;   A[159][3] = 4.258638e+00;
  A[159][4] = 1.388944e+01;
  B[159][0] = 5.630500e-02;   B[159][1] = 7.193400e-01;
  B[159][2] = 7.758938e+00;   B[159][3] = 2.736835e+01;
  B[159][4] = 7.193400e-01;
  C[159] = 7.851270e-01;
  /* Ag2+ */
  strcpy(elem[160], "Ag2+");
  A[160][0] = 6.401808e+00;   A[160][1] = 4.869980e+01;
  A[160][2] = 4.799859e+00;   A[160][3] = -3.233252e+01;
  A[160][4] = 1.635671e+01;
  B[160][0] = 6.816700e-02;   B[160][1] = 9.422700e-01;
  B[160][2] = 2.063950e+01;   B[160][3] = 1.100365e+00;
  B[160][4] = 6.883131e+00;
  C[160] = 1.068247e+00;
  /* Cd2+ */
  strcpy(elem[161], "Cd2+");
  A[161][0] = 6.093711e+00;   A[161][1] = 4.390969e+01;
  A[161][2] = 1.704131e+01;   A[161][3] = -3.967512e+01;
  A[161][4] = 1.795892e+01;
  B[161][0] = 5.062400e-02;   B[161][1] = 8.654143e+00;
  B[161][2] = 1.562140e+01;   B[161][3] = 1.108207e+01;
  B[161][4] = 6.675910e-01;
  C[161] = 6.647950e-01;
  /* In3+ */
  strcpy(elem[162], "In3+");
  A[162][0] = 6.206277e+00;   A[162][1] = 1.849775e+01;
  A[162][2] = 3.078131e+00;   A[162][3] = 1.052461e+01;
  A[162][4] = 7.401234e+00;
  B[162][0] = 4.135700e-02;   B[162][1] = 6.605563e+00;
  B[162][2] = 1.879225e+01;   B[162][3] = 6.080820e-01;
  B[162][4] = 6.080820e-01;
  C[162] = 2.936770e-01;
  /* Sn2+ */
  strcpy(elem[163], "Sn2+");
  A[163][0] = 6.353672e+00;   A[163][1] = 4.770377e+00;
  A[163][2] = 1.467202e+01;   A[163][3] = 4.235959e+00;
  A[163][4] = 1.800213e+01;
  B[163][0] = 3.472000e-02;   B[163][1] = 6.167891e+00;
  B[163][2] = 6.167879e+00;   B[163][3] = 2.900646e+01;
  B[163][4] = 5.617740e-01;
  C[163] = -4.251900e-02;
  /* Sn4+ */
  strcpy(elem[164], "Sn4+");
  A[164][0] = 1.544573e+01;   A[164][1] = 6.420892e+00;
  A[164][2] = 4.562980e+00;   A[164][3] = 1.713385e+00;
  A[164][4] = 1.803354e+01;
  B[164][0] = 6.280898e+00;   B[164][1] = 3.314400e-02;
  B[164][2] = 6.280899e+00;   B[164][3] = 1.798360e+01;
  B[164][4] = 5.579800e-01;
  C[164] = -1.722190e-01;
  /* Sb3+ */
  strcpy(elem[165], "Sb3+");
  A[165][0] = 1.018917e+01;   A[165][1] = 5.746192e+01;
  A[165][2] = 1.935657e+01;   A[165][3] = 4.862206e+00;
  A[165][4] = -4.539410e+01;
  B[165][0] = 8.948500e-02;   B[165][1] = 3.752560e-01;
  B[165][2] = 5.357987e+00;   B[165][3] = 2.215374e+01;
  B[165][4] = 2.977680e-01;
  C[165] = 1.516108e+00;
  /* Sb5+ */
  strcpy(elem[166], "Sb5+");
  A[166][0] = 1.792062e+01;   A[166][1] = 6.647932e+00;
  A[166][2] = 1.272407e+01;   A[166][3] = 1.555545e+00;
  A[166][4] = 7.600591e+00;
  B[166][0] = 5.223150e-01;   B[166][1] = 2.948700e-02;
  B[166][2] = 5.718210e+00;   B[166][3] = 1.643378e+01;
  B[166][4] = 5.718204e+00;
  C[166] = -4.453710e-01;
  /* I1- */
  strcpy(elem[167], "I1-");
  A[167][0] = 2.001033e+01;   A[167][1] = 1.783552e+01;
  A[167][2] = 8.104130e+00;   A[167][3] = 2.231118e+00;
  A[167][4] = 9.158548e+00;
  B[167][0] = 4.565931e+00;   B[167][1] = 4.442660e-01;
  B[167][2] = 3.243067e+01;   B[167][3] = 9.514904e+01;
  B[167][4] = 1.490600e-02;
  C[167] = -3.341004e+00;
  /* Cs1+ */
  strcpy(elem[168], "Cs1+");
  A[168][0] = 1.993906e+01;   A[168][1] = 2.496762e+01;
  A[168][2] = 1.037588e+01;   A[168][3] = 4.542430e-01;
  A[168][4] = 1.766025e+01;
  B[168][0] = 3.770511e+00;   B[168][1] = 4.040000e-03;
  B[168][2] = 2.531127e+01;   B[168][3] = 7.653777e+01;
  B[168][4] = 3.847300e-01;
  C[168] = -1.939431e+01;
  /* Ba2+ */
  strcpy(elem[169], "Ba2+");
  A[169][0] = 1.975020e+01;   A[169][1] = 1.751368e+01;
  A[169][2] = 1.088489e+01;   A[169][3] = 3.215850e-01;
  A[169][4] = 6.514983e+01;
  B[169][0] = 3.430748e+00;   B[169][1] = 3.615900e-01;
  B[169][2] = 2.135831e+01;   B[169][3] = 7.030940e+01;
  B[169][4] = 1.418000e-03;
  C[169] = -5.961817e+01;
  /* La3+ */
  strcpy(elem[170], "La3+");
  A[170][0] = 1.968889e+01;   A[170][1] = 1.734570e+01;
  A[170][2] = 1.135630e+01;   A[170][3] = 9.941800e-02;
  A[170][4] = 8.235812e+01;
  B[170][0] = 3.146211e+00;   B[170][1] = 3.395860e-01;
  B[170][2] = 1.875383e+01;   B[170][3] = 9.034546e+01;
  B[170][4] = 1.072000e-03;
  C[170] = -7.684691e+01;
  /* Ce3+ */
  strcpy(elem[171], "Ce3+");
  A[171][0] = 2.659323e+01;   A[171][1] = 8.586643e+01;
  A[171][2] = -6.677695e+00;   A[171][3] = 1.211185e+01;
  A[171][4] = 1.740190e+01;
  B[171][0] = 3.280381e+00;   B[171][1] = 1.012000e-03;
  B[171][2] = 4.313575e+00;   B[171][3] = 1.786850e+01;
  B[171][4] = 3.269620e-01;
  C[171] = -8.031342e+01;
  /* Ce4+ */
  strcpy(elem[172], "Ce4+");
  A[172][0] = 1.745753e+01;   A[172][1] = 2.565994e+01;
  A[172][2] = 1.169104e+01;   A[172][3] = 1.969525e+01;
  A[172][4] = -1.699475e+01;
  B[172][0] = 3.118120e-01;   B[172][1] = -3.793000e-03;
  B[172][2] = 1.656869e+01;   B[172][3] = 2.886395e+00;
  B[172][4] = -8.931000e-03;
  C[172] = -3.515096e+00;
  /* Pr3+ */
  strcpy(elem[173], "Pr3+");
  A[173][0] = 2.087984e+01;   A[173][1] = 3.603580e+01;
  A[173][2] = 1.213534e+01;   A[173][3] = 2.831030e-01;
  A[173][4] = 1.716780e+01;
  B[173][0] = 2.870897e+00;   B[173][1] = 2.364000e-03;
  B[173][2] = 1.661524e+01;   B[173][3] = 5.390936e+01;
  B[173][4] = 3.069930e-01;
  C[173] = -3.050078e+01;
  /* Pr4+ */
  strcpy(elem[174], "Pr4+");
  A[174][0] = 1.749608e+01;   A[174][1] = 2.153851e+01;
  A[174][2] = 2.040311e+01;   A[174][3] = 1.206221e+01;
  A[174][4] = -7.492043e+00;
  B[174][0] = 2.944570e-01;   B[174][1] = -2.742000e-03;
  B[174][2] = 2.772886e+00;   B[174][3] = 1.580461e+01;
  B[174][4] = -1.355600e-02;
  C[174] = -9.016722e+00;
  /* Nd3+ */
  strcpy(elem[175], "Nd3+");
  A[175][0] = 1.712008e+01;   A[175][1] = 5.603814e+01;
  A[175][2] = 2.146831e+01;   A[175][3] = 1.000067e+01;
  A[175][4] = 2.905866e+00;
  B[175][0] = 2.912950e-01;   B[175][1] = 1.421000e-03;
  B[175][2] = 2.743681e+00;   B[175][3] = 1.458137e+01;
  B[175][4] = 2.248510e+01;
  C[175] = -5.054199e+01;
  /* Pm3+ */
  strcpy(elem[176], "Pm3+");
  A[176][0] = 2.222107e+01;   A[176][1] = 1.706814e+01;
  A[176][2] = 1.280542e+01;   A[176][3] = 4.356870e-01;
  A[176][4] = 5.223877e+01;
  B[176][0] = 2.635767e+00;   B[176][1] = 2.770390e-01;
  B[176][2] = 1.492732e+01;   B[176][3] = 4.576802e+01;
  B[176][4] = 1.455000e-03;
  C[176] = -4.676718e+01;
  /* Sm3+ */
  strcpy(elem[177], "Sm3+");
  A[177][0] = 1.561857e+01;   A[177][1] = 1.953809e+01;
  A[177][2] = 1.339895e+01;   A[177][3] = -4.358811e+00;
  A[177][4] = 2.449046e+01;
  B[177][0] = 6.001000e-03;   B[177][1] = 3.063790e-01;
  B[177][2] = 1.497959e+01;   B[177][3] = 7.488250e-01;
  B[177][4] = 2.454492e+00;
  C[177] = -9.714854e+00;
  /* Eu2+ */
  strcpy(elem[178], "Eu2+");
  A[178][0] = 2.389904e+01;   A[178][1] = 3.165750e+01;
  A[178][2] = 1.295575e+01;   A[178][3] = 1.700576e+00;
  A[178][4] = 1.699220e+01;
  B[178][0] = 2.467332e+00;   B[178][1] = 2.230000e-03;
  B[178][2] = 1.362500e+01;   B[178][3] = 3.508948e+01;
  B[178][4] = 2.531360e-01;
  C[178] = -2.620432e+01;
  /* Eu3+ */
  strcpy(elem[179], "Eu3+");
  A[179][0] = 1.775833e+01;   A[179][1] = 3.349867e+01;
  A[179][2] = 2.406719e+01;   A[179][3] = 1.343688e+01;
  A[179][4] = -9.019134e+00;
  B[179][0] = 2.444740e-01;   B[179][1] = -3.901000e-03;
  B[179][2] = 2.487526e+00;   B[179][3] = 1.456801e+01;
  B[179][4] = -1.562800e-02;
  C[179] = -1.976803e+01;
  /* Gd3+ */
  strcpy(elem[180], "Gd3+");
  A[180][0] = 2.434500e+01;   A[180][1] = 1.694531e+01;
  A[180][2] = 1.386693e+01;   A[180][3] = 4.816740e-01;
  A[180][4] = 9.350638e+01;
  B[180][0] = 2.333971e+00;   B[180][1] = 2.392150e-01;
  B[180][2] = 1.298300e+01;   B[180][3] = 4.387635e+01;
  B[180][4] = 6.730000e-04;
  C[180] = -8.814718e+01;
  /* Tb3+ */
  strcpy(elem[181], "Tb3+");
  A[181][0] = 2.487825e+01;   A[181][1] = 1.685602e+01;
  A[181][2] = 1.366394e+01;   A[181][3] = 1.279671e+00;
  A[181][4] = 3.927129e+01;
  B[181][0] = 2.223301e+00;   B[181][1] = 2.272900e-01;
  B[181][2] = 1.181253e+01;   B[181][3] = 2.991006e+01;
  B[181][4] = 1.527000e-03;
  C[181] = -3.395032e+01;
  /* Dy3+ */
  strcpy(elem[182], "Dy3+");
  A[182][0] = 1.686434e+01;   A[182][1] = 9.038346e+01;
  A[182][2] = 1.367547e+01;   A[182][3] = 1.687078e+00;
  A[182][4] = 2.554065e+01;
  B[182][0] = 2.162750e-01;   B[182][1] = 5.930000e-04;
  B[182][2] = 1.112121e+01;   B[182][3] = 2.625098e+01;
  B[182][4] = 2.135930e+00;
  C[182] = -8.515065e+01;
  /* Ho3+ */
  strcpy(elem[183], "Ho3+");
  A[183][0] = 1.683752e+01;   A[183][1] = 6.322134e+01;
  A[183][2] = 1.370377e+01;   A[183][3] = 2.061602e+00;
  A[183][4] = 2.620262e+01;
  B[183][0] = 2.068730e-01;   B[183][1] = 7.960000e-04;
  B[183][2] = 1.050028e+01;   B[183][3] = 2.403188e+01;
  B[183][4] = 2.055060e+00;
  C[183] = -5.802651e+01;
  /* Er3+ */
  strcpy(elem[184], "Er3+");
  A[184][0] = 1.681013e+01;   A[184][1] = 2.268106e+01;
  A[184][2] = 1.386411e+01;   A[184][3] = 2.294506e+00;
  A[184][4] = 2.686448e+01;
  B[184][0] = 1.982930e-01;   B[184][1] = 2.126000e-03;
  B[184][2] = 9.973341e+00;   B[184][3] = 2.283639e+01;
  B[184][4] = 1.979442e+00;
  C[184] = -1.751346e+01;
  /* Tm3+ */
  strcpy(elem[185], "Tm3+");
  A[185][0] = 1.678750e+01;   A[185][1] = 1.535090e+01;
  A[185][2] = 1.418236e+01;   A[185][3] = 2.299111e+00;
  A[185][4] = 2.757377e+01;
  B[185][0] = 1.908520e-01;   B[185][1] = 3.036000e-03;
  B[185][2] = 9.602934e+00;   B[185][3] = 2.252688e+01;
  B[185][4] = 1.912862e+00;
  C[185] = -1.019209e+01;
  /* Yb2+ */
  strcpy(elem[186], "Yb2+");
  A[186][0] = 2.844379e+01;   A[186][1] = 1.684953e+01;
  A[186][2] = 1.416508e+01;   A[186][3] = 3.445311e+00;
  A[186][4] = 2.830885e+01;
  B[186][0] = 1.863896e+00;   B[186][1] = 1.838110e-01;
  B[186][2] = 9.225469e+00;   B[186][3] = 2.369136e+01;
  B[186][4] = 1.463000e-03;
  C[186] = -2.321494e+01;
  /* Yb3+ */
  strcpy(elem[187], "Yb3+");
  A[187][0] = 2.819163e+01;   A[187][1] = 1.682809e+01;
  A[187][2] = 1.416785e+01;   A[187][3] = 2.744962e+00;
  A[187][4] = 2.317177e+01;
  B[187][0] = 1.842889e+00;   B[187][1] = 1.827880e-01;
  B[187][2] = 9.045957e+00;   B[187][3] = 2.079985e+01;
  B[187][4] = 1.759000e-03;
  C[187] = -1.810368e+01;
  /* Lu3+ */
  strcpy(elem[188], "Lu3+");
  A[188][0] = 2.882869e+01;   A[188][1] = 1.682323e+01;
  A[188][2] = 1.424762e+01;   A[188][3] = 3.079559e+00;
  A[188][4] = 2.564767e+01;
  B[188][0] = 1.776641e+00;   B[188][1] = 1.755600e-01;
  B[188][2] = 8.575531e+00;   B[188][3] = 1.969370e+01;
  B[188][4] = 1.453000e-03;
  C[188] = -2.062653e+01;
  /* Hf4+ */
  strcpy(elem[189], "Hf4+");
  A[189][0] = 2.926738e+01;   A[189][1] = 1.679254e+01;
  A[189][2] = 1.478531e+01;   A[189][3] = 2.184128e+00;
  A[189][4] = 2.379200e+01;
  B[189][0] = 1.697911e+00;   B[189][1] = 1.683130e-01;
  B[189][2] = 8.190025e+00;   B[189][3] = 1.827758e+01;
  B[189][4] = 1.431000e-03;
  C[189] = -1.882038e+01;
  /* Ta5+ */
  strcpy(elem[190], "Ta5+");
  A[190][0] = 2.953947e+01;   A[190][1] = 1.674185e+01;
  A[190][2] = 1.518207e+01;   A[190][3] = 1.642916e+00;
  A[190][4] = 1.643745e+01;
  B[190][0] = 1.612934e+00;   B[190][1] = 1.604600e-01;
  B[190][2] = 7.654408e+00;   B[190][3] = 1.707073e+01;
  B[190][4] = 1.858000e-03;
  C[190] = -1.154246e+01;
  /* W6+ */
  strcpy(elem[191], "W6+");
  A[191][0] = 2.972936e+01;   A[191][1] = 1.724781e+01;
  A[191][2] = 1.518449e+01;   A[191][3] = 1.154652e+00;
  A[191][4] = 7.393350e-01;
  B[191][0] = 1.501648e+00;   B[191][1] = 1.408030e-01;
  B[191][2] = 6.880573e+00;   B[191][3] = 1.429960e+01;
  B[191][4] = 1.429962e+01;
  C[191] = 3.945157e+00;
  /* Os4+ */
  strcpy(elem[192], "Os4+");
  A[192][0] = 1.711349e+01;   A[192][1] = 1.579237e+01;
  A[192][2] = 2.334239e+01;   A[192][3] = 4.090271e+00;
  A[192][4] = 7.671292e+00;
  B[192][0] = 1.318500e-01;   B[192][1] = 7.288542e+00;
  B[192][2] = 1.389307e+00;   B[192][3] = 1.962943e+01;
  B[192][4] = 1.389307e+00;
  C[192] = 3.988390e+00;
  /* Ir3+ */
  strcpy(elem[193], "Ir3+");
  A[193][0] = 3.153758e+01;   A[193][1] = 1.636334e+01;
  A[193][2] = 1.559714e+01;   A[193][3] = 5.051404e+00;
  A[193][4] = 1.436935e+00;
  B[193][0] = 1.334144e+00;   B[193][1] = 7.451918e+00;
  B[193][2] = 1.275140e-01;   B[193][3] = 2.170565e+01;
  B[193][4] = 1.275150e-01;
  C[193] = 4.009459e+00;
  /* Ir4+ */
  strcpy(elem[194], "Ir4+");
  A[194][0] = 3.039125e+01;   A[194][1] = 1.614700e+01;
  A[194][2] = 1.701907e+01;   A[194][3] = 4.458904e+00;
  A[194][4] = 9.753720e-01;
  B[194][0] = 1.328519e+00;   B[194][1] = 7.181766e+00;
  B[194][2] = 1.273370e-01;   B[194][3] = 1.906015e+01;
  B[194][4] = 1.328519e+00;
  C[194] = 4.006865e+00;
  /* Pt2+ */
  strcpy(elem[195], "Pt2+");
  A[195][0] = 3.198685e+01;   A[195][1] = 1.724905e+01;
  A[195][2] = 1.526937e+01;   A[195][3] = 5.760234e+00;
  A[195][4] = 1.694079e+00;
  B[195][0] = 1.281143e+00;   B[195][1] = 7.625512e+00;
  B[195][2] = 1.235710e-01;   B[195][3] = 2.419083e+01;
  B[195][4] = 1.235710e-01;
  C[195] = 4.032512e+00;
  /* Pt4+ */
  strcpy(elem[196], "Pt4+");
  A[196][0] = 4.193271e+01;   A[196][1] = 1.633922e+01;
  A[196][2] = 1.765389e+01;   A[196][3] = 6.012420e+00;
  A[196][4] = -1.203688e+01;
  B[196][0] = 1.111409e+00;   B[196][1] = 6.466086e+00;
  B[196][2] = 1.289170e-01;   B[196][3] = 1.695416e+01;
  B[196][4] = 7.787210e-01;
  C[196] = 4.094551e+00;
  /* Au1+ */
  strcpy(elem[197], "Au1+");
  A[197][0] = 3.212431e+01;   A[197][1] = 1.671648e+01;
  A[197][2] = 1.681410e+01;   A[197][3] = 7.311565e+00;
  A[197][4] = 9.930640e-01;
  B[197][0] = 1.216073e+00;   B[197][1] = 7.165378e+00;
  B[197][2] = 1.187150e-01;   B[197][3] = 2.044249e+01;
  B[197][4] = 5.309598e+01;
  C[197] = 4.040792e+00;
  /* Au3+ */
  strcpy(elem[198], "Au3+");
  A[198][0] = 3.170427e+01;   A[198][1] = 1.754577e+01;
  A[198][2] = 1.681955e+01;   A[198][3] = 5.522640e+00;
  A[198][4] = 3.617250e-01;
  B[198][0] = 1.215561e+00;   B[198][1] = 7.220506e+00;
  B[198][2] = 1.188120e-01;   B[198][3] = 2.005097e+01;
  B[198][4] = 1.215562e+00;
  C[198] = 4.042679e+00;
  /* Hg1+ */
  strcpy(elem[199], "Hg1+");
  A[199][0] = 2.886684e+01;   A[199][1] = 1.927754e+01;
  A[199][2] = 1.677605e+01;   A[199][3] = 6.281459e+00;
  A[199][4] = 3.710289e+00;
  B[199][0] = 1.173967e+00;   B[199][1] = 7.583842e+00;
  B[199][2] = 1.153510e-01;   B[199][3] = 2.905599e+01;
  B[199][4] = 1.173968e+00;
  C[199] = 4.068430e+00;
  /* Hg2+ */
  strcpy(elem[200], "Hg2+");
  A[200][0] = 3.241108e+01;   A[200][1] = 1.869037e+01;
  A[200][2] = 1.671177e+01;   A[200][3] = 9.974835e+00;
  A[200][4] = -3.847611e+00;
  B[200][0] = 1.162980e+00;   B[200][1] = 7.329806e+00;
  B[200][2] = 1.145180e-01;   B[200][3] = 2.200949e+01;
  B[200][4] = 2.200949e+01;
  C[200] = 4.052869e+00;
  /* Tl1+ */
  strcpy(elem[201], "Tl1+");
  A[201][0] = 3.229504e+01;   A[201][1] = 1.657005e+01;
  A[201][2] = 1.799101e+01;   A[201][3] = 1.535355e+00;
  A[201][4] = 7.554591e+00;
  B[201][0] = 1.101544e+00;   B[201][1] = 1.100200e-01;
  B[201][2] = 6.528559e+00;   B[201][3] = 5.249507e+01;
  B[201][4] = 2.033863e+01;
  C[201] = 4.054030e+00;
  /* Tl3+ */
  strcpy(elem[202], "Tl3+");
  A[202][0] = 3.252564e+01;   A[202][1] = 1.913919e+01;
  A[202][2] = 1.710032e+01;   A[202][3] = 5.891115e+00;
  A[202][4] = 1.259946e+01;
  B[202][0] = 1.094966e+00;   B[202][1] = 6.900992e+00;
  B[202][2] = 1.036670e-01;   B[202][3] = 1.848961e+01;
  B[202][4] = -1.401000e-03;
  C[202] = -9.256075e+00;
  /* Pb2+ */
  strcpy(elem[203], "Pb2+");
  A[203][0] = 2.739265e+01;   A[203][1] = 1.649682e+01;
  A[203][2] = 1.998450e+01;   A[203][3] = 6.813923e+00;
  A[203][4] = 5.233910e+00;
  B[203][0] = 1.058874e+00;   B[203][1] = 1.063050e-01;
  B[203][2] = 6.708123e+00;   B[203][3] = 2.439555e+01;
  B[203][4] = 1.058874e+00;
  C[203] = 4.065623e+00;
  /* Pb4+ */
  strcpy(elem[204], "Pb4+");
  A[204][0] = 3.250566e+01;   A[204][1] = 2.001424e+01;
  A[204][2] = 1.464566e+01;   A[204][3] = 5.029499e+00;
  A[204][4] = 1.760138e+00;
  B[204][0] = 1.047035e+00;   B[204][1] = 6.670321e+00;
  B[204][2] = 1.052790e-01;   B[204][3] = 1.652504e+01;
  B[204][4] = 1.052790e-01;
  C[204] = 4.044678e+00;
  /* Bi3+ */
  strcpy(elem[205], "Bi3+");
  A[205][0] = 3.246144e+01;   A[205][1] = 1.943868e+01;
  A[205][2] = 1.630249e+01;   A[205][3] = 7.322662e+00;
  A[205][4] = 4.317040e-01;
  B[205][0] = 9.979300e-01;   B[205][1] = 6.038867e+00;
  B[205][2] = 1.013380e-01;   B[205][3] = 1.837159e+01;
  B[205][4] = 4.636105e+01;
  C[205] = 4.043703e+00;
  /* Bi5+ */
  strcpy(elem[206], "Bi5+");
  A[206][0] = 1.673403e+01;   A[206][1] = 2.058049e+01;
  A[206][2] = 9.452623e+00;   A[206][3] = 6.115583e+01;
  A[206][4] = -3.404102e+01;
  B[206][0] = 1.050760e-01;   B[206][1] = 4.773282e+00;
  B[206][2] = 1.176216e+01;   B[206][3] = 1.211775e+00;
  B[206][4] = 1.619408e+00;
  C[206] = 4.113663e+00;
  /* Ra2+ */
  strcpy(elem[207], "Ra2+");
  A[207][0] = 4.986228e+00;   A[207][1] = 3.247494e+01;
  A[207][2] = 2.194744e+01;   A[207][3] = 1.180001e+01;
  A[207][4] = 1.080729e+01;
  B[207][0] = 8.259700e-02;   B[207][1] = 7.914680e-01;
  B[207][2] = 4.608034e+00;   B[207][3] = 2.479243e+01;
  B[207][4] = 8.259700e-02;
  C[207] = 3.956572e+00;
  /* Ac3+ */
  strcpy(elem[208], "Ac3+");
  A[208][0] = 1.558498e+01;   A[208][1] = 3.202213e+01;
  A[208][2] = 2.145633e+01;   A[208][3] = 7.575930e-01;
  A[208][4] = 1.234125e+01;
  B[208][0] = 7.743800e-02;   B[208][1] = 7.399630e-01;
  B[208][2] = 4.040735e+00;   B[208][3] = 4.752500e+01;
  B[208][4] = 1.940685e+01;
  C[208] = 3.838984e+00;
  /* Th4+ */
  strcpy(elem[209], "Th4+");
  A[209][0] = 1.551544e+01;   A[209][1] = 3.209069e+01;
  A[209][2] = 1.399640e+01;   A[209][3] = 1.291816e+01;
  A[209][4] = 7.635514e+00;
  B[209][0] = 7.449900e-02;   B[209][1] = 7.116630e-01;
  B[209][2] = 3.871044e+00;   B[209][3] = 1.859689e+01;
  B[209][4] = 3.871044e+00;
  C[209] = 3.831122e+00;
  /* U3+ */
  strcpy(elem[210], "U3+");
  A[210][0] = 1.536031e+01;   A[210][1] = 3.239566e+01;
  A[210][2] = 2.196129e+01;   A[210][3] = 1.325894e+00;
  A[210][4] = 1.425145e+01;
  B[210][0] = 6.781500e-02;   B[210][1] = 6.546430e-01;
  B[210][2] = 3.643409e+00;   B[210][3] = 3.960496e+01;
  B[210][4] = 1.633057e+01;
  C[210] = 3.706622e+00;
  /* U4+ */
  strcpy(elem[211], "U4+");
  A[211][0] = 1.535509e+01;   A[211][1] = 3.223531e+01;
  A[211][2] = 5.577450e-01;   A[211][3] = 1.439637e+01;
  A[211][4] = 2.175117e+01;
  B[211][0] = 6.778900e-02;   B[211][1] = 6.526130e-01;
  B[211][2] = 4.235424e+01;   B[211][3] = 1.590824e+01;
  B[211][4] = 3.553231e+00;
  C[211] = 3.705863e+00;
  /* U6+ */
  strcpy(elem[212], "U6+");
  A[212][0] = 1.533384e+01;   A[212][1] = 3.177085e+01;
  A[212][2] = 2.127441e+01;   A[212][3] = 1.387264e+01;
  A[212][4] = 4.851900e-02;
  B[212][0] = 6.764400e-02;   B[212][1] = 6.463840e-01;
  B[212][2] = 3.317894e+00;   B[212][3] = 1.465025e+01;
  B[212][4] = 7.533970e+01;
  C[212] = 3.700591e+00;
  /* Np3+ */
  strcpy(elem[213], "Np3+");
  A[213][0] = 1.537815e+01;   A[213][1] = 3.257213e+01;
  A[213][2] = 2.220613e+01;   A[213][3] = 1.413295e+00;
  A[213][4] = 1.482838e+01;
  B[213][0] = 6.461300e-02;   B[213][1] = 6.314200e-01;
  B[213][2] = 3.561936e+00;   B[213][3] = 3.787551e+01;
  B[213][4] = 1.554613e+01;
  C[213] = 3.603370e+00;
  /* Np4+ */
  strcpy(elem[214], "Np4+");
  A[214][0] = 1.537393e+01;   A[214][1] = 3.242302e+01;
  A[214][2] = 2.196999e+01;   A[214][3] = 6.620780e-01;
  A[214][4] = 1.496935e+01;
  B[214][0] = 6.459700e-02;   B[214][1] = 6.296580e-01;
  B[214][2] = 3.476389e+00;   B[214][3] = 3.943894e+01;
  B[214][4] = 1.513576e+01;
  C[214] = 3.603039e+00;
  /* Np6+ */
  strcpy(elem[215], "Np6+");
  A[215][0] = 1.535999e+01;   A[215][1] = 3.199282e+01;
  A[215][2] = 2.141246e+01;   A[215][3] = 6.657400e-02;
  A[215][4] = 1.456817e+01;
  B[215][0] = 6.452800e-02;   B[215][1] = 6.245050e-01;
  B[215][2] = 3.253441e+00;   B[215][3] = 6.765832e+01;
  B[215][4] = 1.398083e+01;
  C[215] = 3.600942e+00;
  /* Pu3+ */
  strcpy(elem[216], "Pu3+");
  A[216][0] = 1.535600e+01;   A[216][1] = 3.276913e+01;
  A[216][2] = 2.268021e+01;   A[216][3] = 1.351055e+00;
  A[216][4] = 1.541623e+01;
  B[216][0] = 6.059000e-02;   B[216][1] = 6.046630e-01;
  B[216][2] = 3.491509e+00;   B[216][3] = 3.726064e+01;
  B[216][4] = 1.498192e+01;
  C[216] = 3.428895e+00;
  /* Pu4+ */
  strcpy(elem[217], "Pu4+");
  A[217][0] = 1.541622e+01;   A[217][1] = 3.261057e+01;
  A[217][2] = 2.225666e+01;   A[217][3] = 7.194950e-01;
  A[217][4] = 1.551815e+01;
  B[217][0] = 6.145600e-02;   B[217][1] = 6.079380e-01;
  B[217][2] = 3.411848e+00;   B[217][3] = 3.762879e+01;
  B[217][4] = 1.446436e+01;
  C[217] = 3.480408e+00;
  /* Pu6+ */
  strcpy(elem[218], "Pu6+");
  A[218][0] = 1.543651e+01;   A[218][1] = 3.228972e+01;
  A[218][2] = 1.472674e+01;   A[218][3] = 1.501239e+01;
  A[218][4] = 7.024677e+00;
  B[218][0] = 6.181500e-02;   B[218][1] = 6.065410e-01;
  B[218][2] = 3.245363e+00;   B[218][3] = 1.361644e+01;
  B[218][4] = 3.245364e+00;
  C[218] = 3.502325e+00;

  int *a_id;
  int p;
  
  a_id = malloc(type->types * sizeof(int));
  for (i=0; i<type->types; i++){
    /* 散乱因子を検索してaとbにセット*/
    for (j=0; j<atoms; j++){
      if (strcmp(type->elem[i], elem[j])==0) a_id[i] = j;
    }
  }
  for (i=0; i<sq->n; i++){
    q = sq->x[i] * sq->x[i]/(16.0*M_PI*M_PI);
    for (j=0; j<type->types; j++){
      p = a_id[j];
      type->XRDcoeff[i][j] = A[p][0]*exp(-B[p][0]*q) + A[p][1]*exp(-B[p][1]*q) +
	                     A[p][2]*exp(-B[p][2]*q) + A[p][3]*exp(-B[p][3]*q) +
                             A[p][4]*exp(-B[p][4]*q) + C[p];
    }
  }
  
  for (i=0; i<atoms; i++) {
    free(A[i]);
    free(B[i]);
    free(elem[i]);
  }
  free(A);
  free(B);
  free(elem);

}

/* 中性子散乱長さの定義 */
/* https://www.ncnr.nist.gov/resources/n-lengths/ */
void SetNDCoeff(TYPE *type, DATASET *sq){
  int i, j;
  int atoms = 400;
  char **elem;
  double *b;
  int p;

  type->NDcoeff = malloc(sizeof(double) * type->types);

  elem = (char **)malloc(atoms * sizeof(char*));
  for (i=0; i<atoms; i++) elem[i] = (char *)malloc(4*sizeof(char*));
  b = malloc(atoms * sizeof(double));
  /* 初期化 */
  for (i=0; i<atoms; i++) strcpy(elem[i], "");
  
  /* All data were taken from: */
  /* https://raw.githubusercontent.com/wojdyr/fityk/master/wxgui/atomtables.c */
  strcpy(elem[0], "H"); b[0] = -3.7390;
  strcpy(elem[1], "1H"); b[1] = -3.7406;
  strcpy(elem[2], "2H"); b[2] = 6.671;
  strcpy(elem[3], "3H"); b[3] = -1.04;
  strcpy(elem[4], "He"); b[4] = 3.26;
  strcpy(elem[6], "4He"); b[6] = 3.26;
  strcpy(elem[7], "Li"); b[7] = -1.90;
  strcpy(elem[9], "7Li"); b[9] = -2.22;
  strcpy(elem[10], "Be"); b[10] = 7.79;
  strcpy(elem[11], "B"); b[11] = 6.65;  /* manually modified =11B */
  strcpy(elem[13], "11B"); b[13] = 6.65;
  strcpy(elem[14], "C"); b[14] = 6.6460;
  strcpy(elem[15], "12C"); b[15] = 6.6511;
  strcpy(elem[16], "13C"); b[16] = 6.19;
  strcpy(elem[17], "N"); b[17] = 9.36;
  strcpy(elem[18], "14N"); b[18] = 9.37;
  strcpy(elem[19], "15N"); b[19] = 6.44;
  strcpy(elem[20], "O"); b[20] = 5.803;
  strcpy(elem[21], "16O"); b[21] = 5.803;
  strcpy(elem[22], "17O"); b[22] = 5.78;
  strcpy(elem[23], "18O"); b[23] = 5.84;
  strcpy(elem[24], "F"); b[24] = 5.654;
  strcpy(elem[25], "Ne"); b[25] = 4.566;
  strcpy(elem[26], "20Ne"); b[26] = 4.631;
  strcpy(elem[27], "21Ne"); b[27] = 6.66;
  strcpy(elem[28], "22Ne"); b[28] = 3.87;
  strcpy(elem[29], "Na"); b[29] = 3.63;
  strcpy(elem[30], "Mg"); b[30] = 5.375;
  strcpy(elem[31], "24Mg"); b[31] = 5.66;
  strcpy(elem[32], "25Mg"); b[32] = 3.62;
  strcpy(elem[33], "26Mg"); b[33] = 4.89;
  strcpy(elem[34], "Al"); b[34] = 3.449;
  strcpy(elem[35], "Si"); b[35] = 4.1491;
  strcpy(elem[36], "28Si"); b[36] = 4.107;
  strcpy(elem[37], "29Si"); b[37] = 4.70;
  strcpy(elem[38], "30Si"); b[38] = 4.58;
  strcpy(elem[39], "P"); b[39] = 5.13;
  strcpy(elem[40], "S"); b[40] = 2.847;
  strcpy(elem[41], "32S"); b[41] = 2.804;
  strcpy(elem[42], "33S"); b[42] = 4.74;
  strcpy(elem[43], "34S"); b[43] = 3.48;
  strcpy(elem[44], "36S"); b[44] = 3.;
  strcpy(elem[45], "Cl"); b[45] = 9.5770;
  strcpy(elem[46], "35Cl"); b[46] = 11.65;
  strcpy(elem[47], "37Cl"); b[47] = 3.08;
  strcpy(elem[48], "Ar"); b[48] = 1.909;
  strcpy(elem[49], "36Ar"); b[49] = 24.90;
  strcpy(elem[50], "38Ar"); b[50] = 3.5;
  strcpy(elem[51], "40Ar"); b[51] = 1.830;
  strcpy(elem[52], "K"); b[52] = 3.67;
  strcpy(elem[53], "39K"); b[53] = 3.74;
  strcpy(elem[54], "40K"); b[54] = 3.;
  strcpy(elem[55], "41K"); b[55] = 2.69;
  strcpy(elem[56], "Ca"); b[56] = 4.70;
  strcpy(elem[57], "40Ca"); b[57] = 4.80;
  strcpy(elem[58], "42Ca"); b[58] = 3.36;
  strcpy(elem[59], "43Ca"); b[59] = -1.56;
  strcpy(elem[60], "44Ca"); b[60] = 1.42;
  strcpy(elem[61], "46Ca"); b[61] = 3.6;
  strcpy(elem[62], "48Ca"); b[62] = 0.39;
  strcpy(elem[63], "Sc"); b[63] = 12.29;
  strcpy(elem[64], "Ti"); b[64] = -3.438;
  strcpy(elem[65], "46Ti"); b[65] = 4.93;
  strcpy(elem[66], "47Ti"); b[66] = 3.63;
  strcpy(elem[67], "48Ti"); b[67] = -6.08;
  strcpy(elem[68], "49Ti"); b[68] = 1.04;
  strcpy(elem[69], "50Ti"); b[69] = 6.18;
  strcpy(elem[70], "V"); b[70] = -0.3824;
  strcpy(elem[71], "50V"); b[71] = 7.6;
  strcpy(elem[72], "51V"); b[72] = -0.402;
  strcpy(elem[73], "Cr"); b[73] = 3.635;
  strcpy(elem[74], "50Cr"); b[74] = -4.50;
  strcpy(elem[75], "52Cr"); b[75] = 4.920;
  strcpy(elem[76], "53Cr"); b[76] = -4.20;
  strcpy(elem[77], "54Cr"); b[77] = 4.55;
  strcpy(elem[78], "Mn"); b[78] = -3.73;
  strcpy(elem[79], "Fe"); b[79] = 9.45;
  strcpy(elem[80], "54Fe"); b[80] = 4.2;
  strcpy(elem[81], "56Fe"); b[81] = 9.94;
  strcpy(elem[82], "57Fe"); b[82] = 2.3;
  strcpy(elem[83], "58Fe"); b[83] = 15.;
  strcpy(elem[84], "Co"); b[84] = 2.49;
  strcpy(elem[85], "Ni"); b[85] = 10.3;
  strcpy(elem[86], "58Ni"); b[86] = 14.4;
  strcpy(elem[87], "60Ni"); b[87] = 2.8;
  strcpy(elem[88], "61Ni"); b[88] = 7.60;
  strcpy(elem[89], "62Ni"); b[89] = -8.7;
  strcpy(elem[90], "64Ni"); b[90] = -0.37;
  strcpy(elem[91], "Cu"); b[91] = 7.718;
  strcpy(elem[92], "63Cu"); b[92] = 6.43;
  strcpy(elem[93], "65Cu"); b[93] = 10.61;
  strcpy(elem[94], "Zn"); b[94] = 5.680;
  strcpy(elem[95], "64Zn"); b[95] = 5.22;
  strcpy(elem[96], "66Zn"); b[96] = 5.97;
  strcpy(elem[97], "67Zn"); b[97] = 7.56;
  strcpy(elem[98], "68Zn"); b[98] = 6.03;
  strcpy(elem[99], "70Zn"); b[99] = 6.;
  strcpy(elem[100], "Ga"); b[100] = 7.288;
  strcpy(elem[101], "69Ga"); b[101] = 7.88;
  strcpy(elem[102], "71Ga"); b[102] = 6.40;
  strcpy(elem[103], "Ge"); b[103] = 8.185;
  strcpy(elem[104], "70Ge"); b[104] = 10.0;
  strcpy(elem[105], "72Ge"); b[105] = 8.51;
  strcpy(elem[106], "73Ge"); b[106] = 5.02;
  strcpy(elem[107], "74Ge"); b[107] = 7.58;
  strcpy(elem[108], "76Ge"); b[108] = 8.2;
  strcpy(elem[109], "As"); b[109] = 6.58;
  strcpy(elem[110], "Se"); b[110] = 7.970;
  strcpy(elem[111], "74Se"); b[111] = 0.8;
  strcpy(elem[112], "76Se"); b[112] = 12.2;
  strcpy(elem[113], "77Se"); b[113] = 8.25;
  strcpy(elem[114], "78Se"); b[114] = 8.24;
  strcpy(elem[115], "80Se"); b[115] = 7.48;
  strcpy(elem[116], "82Se"); b[116] = 6.34;
  strcpy(elem[117], "Br"); b[117] = 6.795;
  strcpy(elem[118], "79Br"); b[118] = 6.80;
  strcpy(elem[119], "81Br"); b[119] = 6.79;
  strcpy(elem[120], "Kr"); b[120] = 7.81;
  strcpy(elem[126], "86Kr"); b[126] = 8.1;
  strcpy(elem[127], "Rb"); b[127] = 7.09;
  strcpy(elem[128], "85Rb"); b[128] = 7.03;
  strcpy(elem[129], "87Rb"); b[129] = 7.23;
  strcpy(elem[130], "Sr"); b[130] = 7.02;
  strcpy(elem[131], "84Sr"); b[131] = 7.;
  strcpy(elem[132], "86Sr"); b[132] = 5.67;
  strcpy(elem[133], "87Sr"); b[133] = 7.40;
  strcpy(elem[134], "88Sr"); b[134] = 7.15;
  strcpy(elem[135], "Y"); b[135] = 7.75;
  strcpy(elem[136], "Zr"); b[136] = 7.16;
  strcpy(elem[137], "90Zr"); b[137] = 6.4;
  strcpy(elem[138], "91Zr"); b[138] = 8.7;
  strcpy(elem[139], "92Zr"); b[139] = 7.4;
  strcpy(elem[140], "94Zr"); b[140] = 8.2;
  strcpy(elem[141], "96Zr"); b[141] = 5.5;
  strcpy(elem[142], "Nb"); b[142] = 7.054;
  strcpy(elem[143], "Mo"); b[143] = 6.715;
  strcpy(elem[144], "92Mo"); b[144] = 6.91;
  strcpy(elem[145], "94Mo"); b[145] = 6.80;
  strcpy(elem[146], "95Mo"); b[146] = 6.91;
  strcpy(elem[147], "96Mo"); b[147] = 6.20;
  strcpy(elem[148], "97Mo"); b[148] = 7.24;
  strcpy(elem[149], "98Mo"); b[149] = 6.58;
  strcpy(elem[150], "100Mo"); b[150] = 6.73;
  strcpy(elem[152], "Ru"); b[152] = 7.03;
  strcpy(elem[160], "Rh"); b[160] = 5.88;
  strcpy(elem[161], "Pd"); b[161] = 5.91;
  strcpy(elem[162], "102Pd"); b[162] = 7.7;
  strcpy(elem[163], "104Pd"); b[163] = 7.7;
  strcpy(elem[164], "105Pd"); b[164] = 5.5;
  strcpy(elem[165], "106Pd"); b[165] = 6.4;
  strcpy(elem[166], "108Pd"); b[166] = 4.1;
  strcpy(elem[167], "110Pd"); b[167] = 7.7;
  strcpy(elem[168], "Ag"); b[168] = 5.922;
  strcpy(elem[169], "107Ag"); b[169] = 7.555;
  strcpy(elem[170], "109Ag"); b[170] = 4.165;
  strcpy(elem[172], "106Cd"); b[172] = 5.;
  strcpy(elem[173], "108Cd"); b[173] = 5.4;
  strcpy(elem[174], "110Cd"); b[174] = 5.9;
  strcpy(elem[175], "111Cd"); b[175] = 6.5;
  strcpy(elem[176], "112Cd"); b[176] = 6.4;
  strcpy(elem[178], "114Cd"); b[178] = 7.5;
  strcpy(elem[179], "116Cd"); b[179] = 6.3;
  strcpy(elem[181], "113In"); b[181] = 5.39;
  strcpy(elem[183], "Sn"); b[183] = 6.225;
  strcpy(elem[184], "112Sn"); b[184] = 6.;
  strcpy(elem[185], "114Sn"); b[185] = 6.2;
  strcpy(elem[186], "115Sn"); b[186] = 6.;
  strcpy(elem[187], "116Sn"); b[187] = 5.93;
  strcpy(elem[188], "117Sn"); b[188] = 6.48;
  strcpy(elem[189], "118Sn"); b[189] = 6.07;
  strcpy(elem[190], "119Sn"); b[190] = 6.12;
  strcpy(elem[191], "120Sn"); b[191] = 6.49;
  strcpy(elem[192], "122Sn"); b[192] = 5.74;
  strcpy(elem[193], "124Sn"); b[193] = 5.97;
  strcpy(elem[194], "Sb"); b[194] = 5.57;
  strcpy(elem[195], "121Sb"); b[195] = 5.71;
  strcpy(elem[196], "123Sb"); b[196] = 5.38;
  strcpy(elem[197], "Te"); b[197] = 5.80;
  strcpy(elem[198], "120Te"); b[198] = 5.3;
  strcpy(elem[199], "122Te"); b[199] = 3.8;
  strcpy(elem[201], "124Te"); b[201] = 7.96;
  strcpy(elem[202], "125Te"); b[202] = 5.02;
  strcpy(elem[203], "126Te"); b[203] = 5.56;
  strcpy(elem[204], "128Te"); b[204] = 5.89;
  strcpy(elem[205], "130Te"); b[205] = 6.02;
  strcpy(elem[206], "I"); b[206] = 5.28;
  strcpy(elem[207], "Xe"); b[207] = 4.92;
  strcpy(elem[217], "Cs"); b[217] = 5.42;
  strcpy(elem[218], "Ba"); b[218] = 5.07;
  strcpy(elem[219], "130Ba"); b[219] = -3.6;
  strcpy(elem[220], "132Ba"); b[220] = 7.8;
  strcpy(elem[221], "134Ba"); b[221] = 5.7;
  strcpy(elem[222], "135Ba"); b[222] = 4.67;
  strcpy(elem[223], "136Ba"); b[223] = 4.91;
  strcpy(elem[224], "137Ba"); b[224] = 6.83;
  strcpy(elem[225], "138Ba"); b[225] = 4.84;
  strcpy(elem[226], "La"); b[226] = 8.24;
  strcpy(elem[227], "138La"); b[227] = 8.;
  strcpy(elem[228], "139La"); b[228] = 8.24;
  strcpy(elem[229], "Ce"); b[229] = 4.84;
  strcpy(elem[230], "136Ce"); b[230] = 5.80;
  strcpy(elem[231], "138Ce"); b[231] = 6.70;
  strcpy(elem[232], "140Ce"); b[232] = 4.84;
  strcpy(elem[233], "142Ce"); b[233] = 4.75;
  strcpy(elem[234], "Pr"); b[234] = 4.58;
  strcpy(elem[235], "Nd"); b[235] = 7.69;
  strcpy(elem[236], "142Nd"); b[236] = 7.7;
  strcpy(elem[237], "143Nd"); b[237] = 14.;
  strcpy(elem[238], "144Nd"); b[238] = 2.8;
  strcpy(elem[239], "145Nd"); b[239] = 14.;
  strcpy(elem[240], "146Nd"); b[240] = 8.7;
  strcpy(elem[241], "148Nd"); b[241] = 5.7;
  strcpy(elem[242], "150Nd"); b[242] = 5.3;
  strcpy(elem[243], "Pm"); b[243] = 3.2;
  strcpy(elem[245], "144Sm"); b[245] = -3.;
  strcpy(elem[246], "147Sm"); b[246] = 14.;
  strcpy(elem[247], "148Sm"); b[247] = -3.;
  strcpy(elem[249], "150Sm"); b[249] = 14.;
  strcpy(elem[250], "152Sm"); b[250] = -5.0;
  strcpy(elem[251], "154Sm"); b[251] = 9.3;
  strcpy(elem[254], "153Eu"); b[254] = 8.22;
  strcpy(elem[256], "152Gd"); b[256] = 10.;
  strcpy(elem[257], "154Gd"); b[257] = 10.;
  strcpy(elem[259], "156Gd"); b[259] = 6.3;
  strcpy(elem[261], "158Gd"); b[261] = 9.;
  strcpy(elem[262], "160Gd"); b[262] = 9.15;
  strcpy(elem[263], "Tb"); b[263] = 7.38;
  strcpy(elem[265], "156Dy"); b[265] = 6.1;
  strcpy(elem[266], "158Dy"); b[266] = 6.;
  strcpy(elem[267], "160Dy"); b[267] = 6.7;
  strcpy(elem[268], "161Dy"); b[268] = 10.3;
  strcpy(elem[269], "162Dy"); b[269] = -1.4;
  strcpy(elem[270], "163Dy"); b[270] = 5.0;
  strcpy(elem[272], "Ho"); b[272] = 8.01;
  strcpy(elem[273], "Er"); b[273] = 7.79;
  strcpy(elem[274], "162Er"); b[274] = 8.8;
  strcpy(elem[275], "164Er"); b[275] = 8.2;
  strcpy(elem[276], "166Er"); b[276] = 10.6;
  strcpy(elem[277], "167Er"); b[277] = 3.0;
  strcpy(elem[278], "168Er"); b[278] = 7.4;
  strcpy(elem[279], "170Er"); b[279] = 9.6;
  strcpy(elem[280], "Tm"); b[280] = 7.07;
  strcpy(elem[281], "Yb"); b[281] = 12.43;
  strcpy(elem[283], "170Yb"); b[283] = 6.77;
  strcpy(elem[284], "171Yb"); b[284] = 9.66;
  strcpy(elem[285], "172Yb"); b[285] = 9.43;
  strcpy(elem[286], "173Yb"); b[286] = 9.56;
  strcpy(elem[287], "174Yb"); b[287] = 19.3;
  strcpy(elem[288], "176Yb"); b[288] = 8.72;
  strcpy(elem[289], "Lu"); b[289] = 7.21;
  strcpy(elem[290], "175Lu"); b[290] = 7.24;
  strcpy(elem[292], "Hf"); b[292] = 7.7;
  strcpy(elem[293], "174Hf"); b[293] = 10.9;
  strcpy(elem[294], "176Hf"); b[294] = 6.61;
  strcpy(elem[295], "177Hf"); b[295] = 0.8;
  strcpy(elem[296], "178Hf"); b[296] = 5.9;
  strcpy(elem[297], "179Hf"); b[297] = 7.46;
  strcpy(elem[298], "180Hf"); b[298] = 13.2;
  strcpy(elem[299], "Ta"); b[299] = 6.91;
  strcpy(elem[300], "180Ta"); b[300] = 7.;
  strcpy(elem[301], "181Ta"); b[301] = 6.91;
  strcpy(elem[302], "W"); b[302] = 4.86;
  strcpy(elem[303], "180W"); b[303] = 5.;
  strcpy(elem[304], "182W"); b[304] = 6.97;
  strcpy(elem[305], "183W"); b[305] = 6.53;
  strcpy(elem[306], "184W"); b[306] = 7.48;
  strcpy(elem[307], "186W"); b[307] = -0.72;
  strcpy(elem[308], "Re"); b[308] = 9.2;
  strcpy(elem[309], "185Re"); b[309] = 9.0;
  strcpy(elem[310], "187Re"); b[310] = 9.3;
  strcpy(elem[311], "Os"); b[311] = 10.7;
  strcpy(elem[312], "184Os"); b[312] = 10.;
  strcpy(elem[313], "186Os"); b[313] = 11.6;
  strcpy(elem[314], "187Os"); b[314] = 10.;
  strcpy(elem[315], "188Os"); b[315] = 7.6;
  strcpy(elem[316], "189Os"); b[316] = 10.7;
  strcpy(elem[317], "190Os"); b[317] = 11.0;
  strcpy(elem[318], "192Os"); b[318] = 11.5;
  strcpy(elem[319], "Ir"); b[319] = 10.6;
  strcpy(elem[322], "Pt"); b[322] = 9.60;
  strcpy(elem[323], "190Pt"); b[323] = 9.0;
  strcpy(elem[324], "192Pt"); b[324] = 9.9;
  strcpy(elem[325], "194Pt"); b[325] = 10.55;
  strcpy(elem[326], "195Pt"); b[326] = 8.83;
  strcpy(elem[327], "196Pt"); b[327] = 9.89;
  strcpy(elem[328], "198Pt"); b[328] = 7.8;
  strcpy(elem[329], "Au"); b[329] = 7.63;
  strcpy(elem[330], "Hg"); b[330] = 12.692;
  strcpy(elem[331], "196Hg"); b[331] = 30.3;
  strcpy(elem[333], "199Hg"); b[333] = 16.9;
  strcpy(elem[338], "Tl"); b[338] = 8.776;
  strcpy(elem[339], "203Tl"); b[339] = 6.99;
  strcpy(elem[340], "205Tl"); b[340] = 9.52;
  strcpy(elem[341], "Pb"); b[341] = 9.405;
  strcpy(elem[342], "204Pb"); b[342] = 9.90;
  strcpy(elem[343], "206Pb"); b[343] = 9.22;
  strcpy(elem[344], "207Pb"); b[344] = 9.28;
  strcpy(elem[345], "208Pb"); b[345] = 9.50;
  strcpy(elem[346], "Bi"); b[346] = 8.532;
  strcpy(elem[351], "Ra"); b[351] = 0;
  strcpy(elem[353], "Th"); b[353] = 10.31;
  strcpy(elem[355], "U"); b[355] = 8.417;
  strcpy(elem[356], "233U"); b[356] = 1.;
  strcpy(elem[357], "234U"); b[357] = 12.4;
  strcpy(elem[358], "235U"); b[358] = 10.47;
  strcpy(elem[359], "238U"); b[359] = 8.402;
  strcpy(elem[362], "238Pu"); b[362] = 0;
  strcpy(elem[363], "239Pu"); b[363] = 1.3;
  strcpy(elem[364], "240Pu"); b[364] = 0;
  strcpy(elem[365], "242Pu"); b[365] = 0;
  strcpy(elem[366], "Am"); b[366] = 2.;
  strcpy(elem[368], "244Cm"); b[368] = 0;
  strcpy(elem[369], "246Cm"); b[369] = 0;
  strcpy(elem[370], "248Cm"); b[370] = 0;



  for (i=0; i<type->types; i++){
    p = -1;
    for (j=0; j<atoms; j++){
      if (strcmp(type->elem[i], elem[j])==0) {
	p = j;
	break;
      }
    }
    if (p == -1){
      printf("%s is nothing in ND database!!!\n", type->elem[i]);
      exit(1);
    }
    type->NDcoeff[i] = b[p];
  }
}