CFL Format

This is an example of input file as CFL format


Title  NiFePO5

!          a          b           c        alpha    beta   gamma

Cell   7.1882(2)   6.3924(2)   7.4847(3)  90.000  90.000  90.000

!

!     Space Group

Spgr  P n m a

!   label Spc      x           y          z          Biso     occ

Atom  Ni  NI2+  0.0000       0.0000     0.0000       0.74     0.5

Atom  Fe  FE+3  0.1443(9)    0.2500     0.7074(2)    0.63     0.5

Atom  P   P5+   0.3718(9)    0.2500     0.1424(2)    0.79     0.5

Atom  O1  O2-   0.3988(9)    0.2500     0.64585(2)   0.71     0.5

Atom  O2  O-2   0.19415(4)   0.2500     0.0253(4)    0.70     0.5

Atom  O3  O-2   0.0437(2)    0.2500     0.4728(2)    0.83     0.5

Atom  O4  O-2   0.3678(2)    0.0566(1)  0.2633(2)    0.77     1.0

! Instructions for Bond_STR

DISTANCE       ! Calculation and output of distances and angles

!RESTRAINS     ! Uncomment for restraints file for FullProf

DMAX  3.4 2.7  ! Fixing maximum distances dmax_dis and dmax_angl

               ! For angle calculations dmax_angl /= 0 (defaults: 3.2 0.0)



Giving the oxidation state of the ions

Name of the element followed by +/-n or n+/- being "n" the assumed valence.


Giving the standard deviations

The standard deviations can be given in parenthesis (as usual) but immediately following the last number. No space is permitted between the value and its standard deviation.


Comments

The symbol "!" is used as a comment.



FullProf Suite 2010