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dump2sq/coefficient.c
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takahiro 87e8866309 first release
2022-03-12 18:23:22 +09:00

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#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];
}
}
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