*! Version 1.5
*
************************************************************************
*
*    Material input file of program package CONUSS
*
*     it contains data of ..
*         material         : hematite  Fe2O3
*         resonant isotope : 57Fe
*
*    created     :   May 12, 1996  by W.Sturhahn
*
************************************************************************
*
*    Lines which first character is an asterisk (*) are
*    supposed to be comments and can occur anywhere
*    in the input stream.
*
*    Lines which first character is the escape char. (@)
*    will be interpreted as commands. They must match a
*    simple pattern :
*    beg.of line>@ variable_name := string
*    In the following input stream @variable_name will
*    be substituted by string. variable_name may be up
*    to 8 chars long. Continuation lines are not allowed.
*
*    Lines which first character is a percent sign (%)
*    identify parameters that will be fitted on request.
*
*    Every valid input line (begins not with *) looks like
*          <comment> :: <data> :: <comment>
*    or like
*          <comment> :: <data>
*    and <data> is read by CONUSS with free format.
*
*    The positions of the atoms in each lattice or site
*    must be specified in the following manner :
*     x1 y1 z1  x2 y2 z3
*     x3 y3 z3 ...
*       ..      xN yN zN
*    the corresponding READ uses free format. Note
*    that numbers must be separated by spaces.
*    N represents the number of atoms in the (sub)lattice.
*    The number of position coordinates must fit
*    the value of N.
*
************************************************************************
*
*  fit parameters
*  ==============
*
*   the first number gives the start value for each parameter
*   the second number gives the parameter variation when
*    the derivatives are calculated
*
% @ &Abd.     :=   0.88  0.01
% @ &Bhf.     :=  51.5   0.05
% @ &Bangle.  :=  85     1
% @ &Quad.    :=  -0.4   0.01
*
************************************************************************
*
*  MB isotope and MB transition
*  ============================
*
 (1) mass number   :: 57
*
*    ground state
 (2) spin                     :: 0.5
 (3) g-factor                 :: 0.18121
 (4) qudrupole moment / barn  :: 0
*
*    excited state
 (5) spin                        ::  1.5
 (6) g-factor                    :: -0.10348
 (7) qudrupole moment / barn     ::  0.187
 (8) half life time   / ns       :: 97.81
 (9) internal conversion factor  ::  8.21
*
*    transition
 (10) energy / keV              :: 14.41303
 (11) multipolarity             :: M1
 (12) interference coefficient  :: 0
*
************************************************************************
*
*  Lattice parameters
*  ==================
*
 (13) Debye temperature of the material / K  :: 99999
 (14) real temperature of the material  / K  ::     0
*
*
*  size and angles of the unit cell of the material
*   this is a rhomboedric unit cell
*
*  length of base vectors
 (15) length of #1 / Angstroem :: 5.21
 (16)           #2 / Angstroem :: 5.21
 (17)           #3 / Angstroem :: 5.21
*
*  angles between base vectors
 (18) angle between     #2,#3  / degrees  :: 55.28
 (19)                   #3,#1  / degrees  :: 55.28
 (20)                   #1,#2  / degrees  :: 55.28
*
************************************************************************
*
*  defining the lattice of the MB atom
*  ===================================
*
*
 (21) name of the MB atom                  :: iron
 (22) abundance of the MB atom             :: @&Abd.
 (23) atomic charge number of the MB atom  :: 26
 (24) number of sites of the MB atom       ::  2
*
****************************************************
*
*  defining the hyperfine interactions
*  ===================================
*
*   the following modes are supported :
*
*    'poly'           averaging over all directions
*                     and polarizations of the incident photon
*                     while keeping the angles between magnetic
*                     hyperfine field (Bhf) and electric field
*                     gradient (EFG) fixed. The texture of a
*                     sample is given in input lines 26.*.1.18
*                     for each individual site. This is a good
*                     approximation for forward scattering from
*                     textured powder samples without external
*                     fields.
*
*    'random_efg<N>'  averaging over all directions of
*                     the EFG while keeping the directions
*                     of Bhf and incident photon fixed.
*                     This is a good approximation for
*                     forward scattering of none texture
*                     powder samples with an external
*                     magnetic field applied.
*                     <N>*24 specifies the number of grid
*                     points used for averaging.
*                     Note: The procedure gives wrong results
*                     in case of an axially asymmetric EFG.
*
*    'mono', 'none'   no averaging, resort to texture=100%
*
*    'btrelax'        the Blume-Tjon relaxation model is
*                     applied. The relaxation rates must be
*                     given in a file. The file name is given
*                     in input fields 26.*.1.16 for each indi-
*                     vidual site. Note the reduced data fields
*                     that define the relaxation subsites.
*                     No averaging, resort to texture=100%
*
*    'btrelaxP'       the Blume-Tjon relaxation model is applied.
*                     Textured powder samples can be treated
*                     by a texture in input fields 26.*.1.18.
*                     The same rules as in the case 'poly' apply.
*
 (25) mode to run on hyperfine int. :: none
*
***************************************************
*
*  defining MB site #1
*
 (26.1.1)  memo name for the site         :: up
 (26.1.2)  number of MB atoms in the site :: 2
 (26.1.3)  ionization number              :: 3
 (26.1.4)  weight of the site             :: 1
*
 (26.1.5)  isomer shift             / mm/s       :: 0
*
 (26.1.6)  magnetic hyperfine field / T          :: @&Bhf.
 (26.1.7)  magnetic polar anisotropy             ::  0
 (26.1.8)  magnetic azimuthal anisotropy         ::  0
 (26.1.9)  magn.hyp.field dir. angle theta / deg :: @&Bangle.
 (26.1.10) magn.hyp.field dir. angle phi   / deg ::  0
*
 (26.1.11) quadrupole splitting     / mm/s       :: @&Quad.
 (26.1.12) asymmetry parameter                   ::   0
 (26.1.13) euler angle alpha for efg=>xtal /deg  ::  27.64
 (26.1.14) euler angle beta  for efg=>xtal /deg  ::  72.402
 (26.1.15) euler angle gamma for efg=>xtal /deg  ::   0
*
 (26.1.16) name of the relaxation input file   ::
 (26.1.17) name of the distribution input file ::
 (26.1.18) texture coefficient / %      ::  100
 (26.1.19) reserved for later versions  ::
*
* (26.1.20 etc.) positions of the MB atoms of site #1
*
  0.355 0.355 0.355  -.355 -.355 -.355
*
***************************************************
*
*  defining MB site #2
*
 (26.2.1)  memo name for the site         :: down
 (26.2.2)  number of MB atoms in the site :: 2
 (26.2.3)  ionization number              :: 3
 (26.2.4)  weight of the site             :: 1
*
 (26.2.5)  isomer shift             / mm/s       :: 0
*
 (26.2.6)  magnetic hyperfine field / T          :: @&Bhf.
 (26.2.7)  magnetic polar anisotropy             ::   0
 (26.2.8)  magnetic azimuthal anisotropy         ::   0
 (26.2.9)  magn.hyp.field dir. angle theta / deg :: @&Bangle.
 (26.2.10) magn.hyp.field dir. angle phi   / deg :: 180
*
 (26.2.11) quadrupole splitting     / mm/s       :: @&Quad.
 (26.2.12) asymmetry parameter                   ::   0
 (26.2.13) euler angle alpha for efg=>xtal /deg  ::  27.64
 (26.2.14) euler angle beta  for efg=>xtal /deg  ::  72.402
 (26.2.15) euler angle gamma for efg=>xtal /deg  ::   0
*
 (26.2.16) name of the relaxation input file   ::
 (26.2.17) name of the distribution input file ::
 (26.2.18) texture coefficient / %      ::  100
 (26.2.19) reserved for later versions  ::
*
* (26.2.20 etc.) positions of the MB atoms of site #2
*
  0.855 0.855 0.855  -.855 -.855 -.855
*
************************************************************************
*
*  defining the lattices of the non MB atoms
*  =========================================
*
 (27) number of lattices of non MB atoms :: 1
*
****************************************************
*
*  defining non MB lattice #1
*
 (28.1.1) name of the atom                  :: oxygen
 (28.1.2) atomic charge number of the atom  :: 8
 (28.1.3) number of atoms in the lattice    :: 6
 (28.1.4) ionization number                 :: -2
 (28.1.5) weight of the lattice             :: 1
 (28.1.6) reserved for later versions :: 
 (28.1.7) reserved for later versions :: 
 (28.1.8) reserved for later versions :: 
*
* (28.1.9 etc.) positions of the atoms of non MB lattice #1
*
  0.550 -.050 0.250  -.050 0.250 0.550
  0.250 0.550 -.050  -.250 -.550 0.050
  -.550 0.050 -.250  0.050 -.250 -.550
*
************************************************************************
*
