*
************************************************************************
*
*    Material input file of program package CONUSS
*
*     it contains data of .. 
*         material         : Fe0.1Mg0.9SiO3, noncryst.
*         resonant isotope : 57Fe
* 
****+****1****+****2****+****3****+****4****+****5****+****6****+****7**
*
*  fit parameters
*  ==============
*
*   the first number gives the start value for each parameter
*   the second number gives the parameter variation when
*    the derivatives are calculated
*
% @ &wght21 := 0.25 0.2
% @ &quad21 := 2.48  0.5
@ &iso21  := 0
@ &dist21 := 0
*
% @ &wght22 := 0.25 0.2
% @ &quad22 := 1.53  0.5
@ &iso22  := 0
% @ &dist22 := 0.3  0.2
*
% @ &wght3 := 0.5  0.3
% @ &quad3 := 0.6   0.3
% @ &iso3  := -0.7 0.3
% @ &dist3 := 0.45  0.2
*
*---+----1----+----2----+----3----+----4----+----5----+----6----+----7->
*
*  MB isotope and MB transition
*  ============================
*
 (1) mass number   :: 57
*
*    ground state
 (2) spin                     :: 0.5
 (3) g-factor                 :: 0.18121
 (4) quadrupole moment / barn :: 0
*
*    excited state
 (5) spin                        ::  1.5
 (6) g-factor                    :: -0.10348
 (7) quadrupole moment / barn    ::  0.187
 (8) half life time   / ns       :: 97.81
 (9) internal conversion factor  ::  8.21
*
*    transition
 (10) energy / keV              :: 14.4125
 (11) multipolarity             :: M1
 (12) interference coefficient  :: 0
*
****+****1****+****2****+****3****+****4****+****5****+****6****+****7**
*
*  Lattice parameters
*  ==================
*
 (13) Debye temperature of the material / K  :: 385
 (14) real temperature of the material  / K  :: 300
*
*
*  size and angles of the unit cell of the material
*   artificial unit cell, matches density of iron
*
*  length of base vectors
 (15) length of #1 / Angstroem :: 2.277
 (16)           #2 / Angstroem :: 2.277
 (17)           #3 / Angstroem :: 2.277
*
*  angles between base vectors
 (18) angle between     #2,#3  / degrees  :: 90
 (19)                   #3,#1  / degrees  :: 90
 (20)                   #1,#2  / degrees  :: 90
*
****+****1****+****2****+****3****+****4****+****5****+****6****+****7**
*
*  defining the lattice of the MB atom
*  ===================================
*
*
 (21) name of the MB atom                  :: iron
 (22) abundance of the MB atom             :: 0.95
 (23) atomic charge number of the MB atom  :: 26
 (24) number of sites of the MB atom       ::  3
*
****************************************************
*
*  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. :: poly
*
***************************************************
*
*  defining MB site #1
*
 (26.1.1)  memo name for the site         :: 1-Fe2+
 (26.1.2)  number of MB atoms in the site :: 1
 (26.1.3)  ionization number              :: 0
 (26.1.4)  weight of the sublattice       :: @&wght21
*
 (26.1.5)  isomer shift             / mm/s       :: @&iso21
*
 (26.1.6)  magnetic hyperfine field / T          ::  0
 (26.1.7)  magnetic polar anisotropy             ::  0
 (26.1.8)  magnetic azimuthal anisotropy         ::  0
 (26.1.9)  magn.hyp.field dir. angle theta / deg ::  0
 (26.1.10) magn.hyp.field dir. angle phi   / deg ::  0
*
 (26.1.11) quadrupole splitting     / mm/s       ::  @&quad21
 (26.1.12) asymmetry parameter                   ::  0
 (26.1.13) euler angle alpha for efg=>xtal /deg  ::  0
 (26.1.14) euler angle beta  for efg=>xtal /deg  ::  0
 (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 / %      ::  0
 (26.1.19) reserved for later versions  ::
*
* (26.1.20 etc.) positions of the MB atoms of site #1
*
  0 0 0
*
***************************************************
*
*  defining MB site #2
*
 (26.2.1)  memo name for the site         :: 2-Fe2+
 (26.2.2)  number of MB atoms in the site :: 1
 (26.2.3)  ionization number              :: 0
 (26.2.4)  weight of the sublattice       :: @&wght22
*
 (26.2.5)  isomer shift             / mm/s       :: @&iso22
*
 (26.2.6)  magnetic hyperfine field / T          ::  0
 (26.2.7)  magnetic polar anisotropy             ::  0
 (26.2.8)  magnetic azimuthal anisotropy         ::  0
 (26.2.9)  magn.hyp.field dir. angle theta / deg ::  0
 (26.2.10) magn.hyp.field dir. angle phi   / deg ::  0
*
 (26.2.11) quadrupole splitting     / mm/s       ::  @&quad22
 (26.2.12) asymmetry parameter                   ::  0
 (26.2.13) euler angle alpha for efg=>xtal /deg  ::  0
 (26.2.14) euler angle beta  for efg=>xtal /deg  ::  0
 (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 :: <!
***
  Target  isomer shift
  Make Gaussian 80 @&dist22
***
!
 (26.2.18) texture coefficient / %      ::  0
 (26.2.19) reserved for later versions  ::
*
* (26.2.20 etc.) positions of the MB atoms of site #2
*
  0 0 0
*
***************************************************
*
*  defining MB site #3
*
 (26.3.1)  memo name for the site         :: Fe3+
 (26.3.2)  number of MB atoms in the site :: 1
 (26.3.3)  ionization number              :: 0
 (26.3.4)  weight of the sublattice       :: @&wght3
*
 (26.3.5)  isomer shift             / mm/s       :: @&iso3
*
 (26.3.6)  magnetic hyperfine field / T          ::  0
 (26.3.7)  magnetic polar anisotropy             ::  0
 (26.3.8)  magnetic azimuthal anisotropy         ::  0
 (26.3.9)  magn.hyp.field dir. angle theta / deg ::  0
 (26.3.10) magn.hyp.field dir. angle phi   / deg ::  0
*
 (26.3.11) quadrupole splitting     / mm/s       ::  @&quad3
 (26.3.12) asymmetry parameter                   ::  0
 (26.3.13) euler angle alpha for efg=>xtal /deg  ::  0
 (26.3.14) euler angle beta  for efg=>xtal /deg  ::  0
 (26.3.15) euler angle gamma for efg=>xtal /deg  ::  0
*
 (26.3.16) name of the relaxation input file   ::
 (26.3.17) name of the distribution input file :: <!
***
  Target  isomer shift
  Make Gaussian 80 @&dist3
***
!
 (26.3.18) texture coefficient / %      ::  0
 (26.3.19) reserved for later versions  ::
*
* (26.3.20 etc.) positions of the MB atoms of site #3
*
  0 0 0
*
****+****1****+****2****+****3****+****4****+****5****+****6****+****7**
*
*  defining the lattices of the non MB atoms
*  =========================================
*
 (27) number of lattices of non MB atoms :: 0
*
****+****1****+****2****+****3****+****4****+****5****+****6****+****7**
*
