[sdpd] Powder files .rtv at IUCr

[Armel Le Bail <armel... @fluo.univ-lemans.fr>]

Powder data at the IUCr Journals Web site are available as .rtv
files (not CIF). 

Below are examples of deposited data. I have found a Babel Tower
there too.

Some (very few) are CIF files as built by GSAS :

loop_
      _pd_meas_intensity_total
      _pd_calc_intensity_total
      _pd_proc_intensity_calc_bkg
      _pd_proc_ls_weight
6.40000e+2     7.82000e+2     0.0  1.56300e-3
6.35000e+2     7.79000e+2     0.0  1.57500e-3
6.47000e+2     7.76000e+2     0.0  1.54600e-3
6.56000e+2     7.73000e+2     0.0  1.52400e-3



or another format :

_pd_proc_2theta_range_min              4.371875
_pd_proc_2theta_range_max              51.36375
_pd_proc_2theta_range_inc              .003

loop_
      _pd_meas_intensity_total
      _pd_proc_ls_weight
      _pd_proc_intensity_calc_bkg
      _pd_calc_intensity_total
        1.03    306.7100        0.00        1.00
        1.02    330.5800        0.00        1.00
        1.01    317.7400        0.00        1.00

Those files may be as large as 700Ko, Which I don't
want to manage (the 90 files in Powbase have a total
size of 1Mo, including some VRML 3D)



Other format in .rtv files :

#
#  Two-theta    Counts
 8.00      256
 8.01      335
 8.02      278
 8.03      339

Another one :

loop_
      _pd_proc_point_id                           
      _pd_proc_2theta_corrected           
      _pd_proc_intensity_net                     
      _pd_calc_intensity_net                     
      _pd_proc_ls_weight                  # x10
    1   4.000    58.4    69.5   .4566
    2   4.004    73.5    69.5   .3656
    3   4.008    76.2    69.5   .3614


Another one :

          step by step  0.02 theta,  preset time of counting - 10s
<2theta start      -   2theta finish>
          20.00       -    126.98
The data one ought to read line by line

  248.00  235.00  238.00  244.00  278.00  249.00  219.00  215.00  228.00  
229.00
  267.00  219.00  191.00  240.00  225.00  229.00  238.00  210.00  227.00  
232.00

Another one :

&FIRSTX= 12.000
&LASTX= 94.000
&MAXY=  10359.
&NPOINTS=  4101
&XYDATA=(X++(Y..Y))
 12.000    380.    397.    363.    359.    358.    365.    352.    361.
 12.160    345.    352.    352.    343.    342.    361.    388.    333.
 12.320    354.    363.    362.    369.    334.    340.    329.    338.
 12.480    347.    366.    342.    377.    376.    384.    364.    369.

A different one :

loop_
_pd_meas_time_of_flight
_pd_proc_intensity_bkg_calc
_pd_proc_intensity_total
_pd_calc_intensity_bkg_calc
5200.021     2.759  6.566 5.947
5205.219     2.769  6.349 5.917
5210.417     2.779  6.256 5.972


Another one :

#2theta(min), step, 2theta(max), monitor
#Int1 number of counter, Int2 number of counter, .... 
1 1
10.00 0.05 149.95 17987
    30  6    32  6    32  6    32  6    32  6    30  6    31  6    32  6    31 
6    33  6
    36  6    29  6    30  6    31  6    34  6    33  6    31  6    31  6    33 
6    31  6

Another one :

    2thetamin = 6.00
    2thetamax = 125.70
    step = 0.05
 angle count  angle count  angle count  angle count  angle count
  6.00  20.    6.05  23.    6.10  22.    6.15  20.    6.20  20.
  6.25  21.    6.30  18.    6.35  23.    6.40  20.    6.45  21.
  6.50  20.    6.55  19.    6.60  21.    6.65  19.    6.70  18.

Another one :

loop_
         _pd_meas_intensity_total
         _pd_calc_intensity_total
 
1169   1137  
1266   1135  
1129   1132  

The last one :

    Q (A-1)      Counts
    1.0017      88.0000 
    1.0039      91.0000 
    1.0061      89.0000 
    1.0084      93.0000 
    1.0106      96.0000 
    1.0129      98.0000 
    1.0151      93.0000 
    1.0174      90.0000 
    1.0196      93.0000 
    1.0219      92.0000 



So, if all that above is CIF-compatible (??), I understand
that programmers of converting programs have difficulties.
In fact, I did not find two identical format in IUCr
powder deposited data...

So that it seems that PowBase is now the biggest available
database of powder patterns (90) that may all be read and
displayed by the same software (WinPlotr).

Best

Armel

PS - Of course, I ask authors permission to take their
data at the IUCr site.