#### Label used in Dice for a ghost atom dice_ghost_label = "Xx" #### Tuple of atom symbols atomsymb = ( "00", "H ", "He", "Li","Be", "B ","C ","N ","O ","F ","Ne", "Na","Mg", "Al","Si","P ","S ","Cl","Ar", "K ","Ca","Sc","Ti","V ","Cr","Mn","Fe","Co","Ni","Cu","Zn","Ga","Ge","As","Se","Br","Kr", "Rb","Sr","Y ","Zr","Nb","Mo","Tc","Ru","Rh","Pd","Ag","Cd","In","Sn","Sb","Te","I ","Xe", "Cs","Ba", "La","Ce","Pr","Nd","Pm","Sm","Eu","Gd","Tb","Dy","Ho","Er","Tm","Yb","Lu", "Hf","Ta","W ","Re","Os","Ir","Pt","Au","Hg","Ti","Pb","Bi","Po","At","Rn", "Fr","Ra", "Ac","Th","Pa","U ","Np","Pu","Am","Cm","Bk","Cf","Es","Fm","Md","No","Lr", dice_ghost_label ) #### Tuple of atom masses atommass = ( 0.0, 1.0079, 4.0026, 6.9410,9.0122, 10.811,12.011,14.007,15.999,18.998,20.180, 22.990,24.305, 26.982,28.086,30.974,32.065,35.453,39.948, 39.098,40.078,44.956,47.867,50.942,51.996,54.938,55.845,58.933,58.693,63.546,65.409,69.723,72.640,74.922,78.960,79.904,83.798, 85.468,87.620,88.906,91.224,92.906,95.940,98.000,101.07,102.91,106.42,107.87,112.41,114.82,118.71,121.76,127.60,126.90,131.29, 132.91,137.33, 138.91,140.12,140.91,144.24,145.00,150.36,151.96,157.25,158.93,162.50,164.93,167.26,168.93,173.04,174.97, 178.49,180.95,183.84,186.21,190.23,192.22,195.08,196.97,200.59,204.38,207.20,208.98,209.00,210.00,222.00, 223.00,226.00, 227.00,232.04,231.04,238.03,237.00,244.00,243.00,247.00,247.00,251.00,252.00,257.00,258.00,259.00,262.00, 0.000 ) #### Number of the ghost atom ghost_number = len(atomsymb) - 1