material file definition v3.1 29 Jan 1996 MJF Both the xspect routines and the skeptic routines take their definition of a material from material files located in _materials which is usually set up as a part of a link in the initial portion of a script. The files are to have the following form. line 1: no. of elements in the material (limited to 10) line 2: atomic number (Z) of each element in the material line 3: either: a) No. of atoms per molecule (if integer entries) b) weight fraction per element (if fractions < 0) (1.0 if only one element is present) line 4: density. line 5: C or G : for condensed or gas line 6: Pressure for G in mmHg (only for G in line 5) The Chem/Phys handbook notes for the ideal gas law , R = (PV)/(nT), that R = 62,400 when P is in mmHg, V is in cm3 , n is in grams, and T is in Kelvin. We will need to keep this is mind when entering the fractions and density for the gases. Note: the xspect routines currently limit the number of different elements that can be present in a material to 10.