4.4. ADDPAT: Create powder pattern bdf

Authors: Gert Kruger, Syd Hall

Contact: Syd Hall, Crystallography Centre, University of Western Australia, Nedlands 6907, Australia

ADDPAT generates a powder diffraction pattern binary file from a variety of instrumental data files.

4.4.1. Description

Powder patterns can be read in from:

4.4.2. File assignments

4.4.3. Data Formats

4.4.3.1. RAW DATA FILE as of 12-DEC-91 16:23

PW1700 Automated Powder Diffractometer System 1
<newline>
Listed RD file name     :  [300,7]BARKH3.RD
Sample identification   :  kaapse hoop barb/sti
Measurement date/time   :  11-DEC-91  11:12
Generator settings      :  40 kV,  40 mA
Co alpha1,2 wavelengths :  1.78896,   1.79284 Ang
Step size, sample time  :  0.020 deg,  15.00 s,  750.00 s/deg
Monochromator used      :  Yes
Divergence slit         :  Fixed  (1/2 deg)
<newline>
Analysis program number :   7
File angle range        :   10.000 -  80.000 deg
Range in D spacing      :  1.39156 - 10.2630 Ang
Maximum intensity       :  473895. cts,  31593.0 cps
<newline>
   Angle     Counts
------------------------------------------------------------------------
 10.0000        437.         396.         416.         454.         433.
 10.1000        433.         458.         462.         433.         493.
 10.2000        449.         458.         433.         445.         480.
 10.3000        428.         424.         384.         412.         454.
 10.4000        400.         441.         437.         433.         388.
 10.5000        462.         441.         437.         462.         471.
 10.6000        441.         412.         412.         437.         462.
 10.7000        437.         408.         424.         441.         420.
 10.8000        445.         502.         433.         416.         428.
 10.9000        454.         396.         428.         420.         433.

4.4.3.2. APD

SampleIdent,qzstd8,/
Title1,J Gutzmer,/
Title2,PC-APD, Diffraction software,/
DiffrType,PW1710,/
DiffrNumber,1,/
Anode,Fe,/
LabdaAlpha1, 1.93604,/
LabdaAlpha2, 1.93998,/
RatioAlpha21, 0.50000,/
DivergenceSlit,Fixed,1/2,/
ReceivingSlit,0.2,/
MonochromatorUsed,YES ,/
GeneratorVoltage,  40,/
TubeCurrent,  40,/
FileDateTime, 3-mar-1994 18:04,/
DataAngleRange,   3.0000, 130.0000,/
ScanStepSize,   0.020,/
ScanType,STEP,/
ScanStepTime,    5.00,/
RawScan
     681,     640,     708,     692,     630,     625,     620,     615
     615,     595,     581,     576,     595,     595,     581,     581
     586,     586,     552,     529,     524,     552,     534,     538

4.4.3.3. RAW

  12.46      2.   1.  12.48      1.   1.  12.50      1.   1.  12.52      1.   1.
  12.54      3.   1.  12.56      3.   1.  12.58      3.   1.  12.60      5.   2.
  12.62      5.   2.  12.64     -2.   2.  12.66     -1.   2.  12.68      3.   2.
  12.70      3.   2.  12.72      5.   2.  12.74      9.   2.  12.76      5.   2.
  12.78     10.   3.  12.80     12.   3.  12.82      8.   3.  12.84      9.   3.
  12.86     14.   4.  12.88     26.   4.  12.90     22.   5.  12.92     35.   6.

4.4.3.4. WYR

 20.120    .020  60.100 PS999RF 24AP90  QUARTZ, 6-7-86  T=10     20.120
     30      34      44      37      35      25      29      46  20.260
     42      34      40      35      21      39      43      30  20.420
     48      44      52      44      50      46      47      56  20.580
     64      62      86      79     103     124     197     257  20.740
    484     831    1558    2478    3169    3185    2534    1828  20.900
   1217     661     263     173     128      79      88      68  21.060

4.4.3.5. UXD

; A:\AH-a26-9d.RAW(Diffrac Plus V1.01 file) converted by XCH V1.0
_FILEVERSION=2
_SAMPLE='[Co(NH3)6][Ce(dipic)3] RAW'
_+SAMPLE='Line 1Line 2'
_SITE='SRCAMMPChemistry Department, University of Western Australia'
_USER='SRCAMMP'
_GONIOMETER_CODE=0
; D5000 Theta/2Theta; Standard
_SAMPLE_CHANGER_CODE=0
_ATTACHMENTS_CODE=0
_GONIOMETER_RADIUS=217.500000
_FIXED_DIVSLIT=2.000000
_FIXED_SAMPLESLIT=2.000000
_SOLLER_SLITS='N'
_FIXED_DETSLIT=1.000000
_MONOCHROMATOR=0
; None
_SOLLER_SLITS_2='Y'
_THIN_FILM='N'
_BETA_FILTER='N'
_FIXED_ANTISLIT=1.000000
_RUNTIME=2752.000000
_WL_UNIT='A'
_WL1=1.540560
_WL2=1.544390
_WL3=1.392220
_WLRATIO=0.500000
_ANODE='Cu'
; (Data for Range number 1)
_DRIVE='COUPLED'
_STEPTIME=2.000000
_STEPSIZE=0.040000
_STEPMODE='C'
_START=5.000000
_THETA=2.500000
_2THETA=5.000000
_PHI=0.000000
_DIVERGENCE=1.000000
_ANTISCATTER=1.000000
_DETECTOR=1
; S.C.
_HV=950.000000
_GAIN=2.000000
_LLD=0.500000
_ULD=2.000000
_DETECTORSLIT='out'
_AUX1=0.000000
_AUX2=0.000000
_AUX3=0.000000
_TIMESTARTED=2.703000
_TEMPERATURE=299.839996
_TEMP_RATE=0.000000
_TEMP_DELAY=0.000000
_KV=40
_MA=35
_RANGE_WL=1.540560
_3DPLANE=1
_2THETACOUNTS
5.0000  121
5.0400  105
5.0800  124
5.1200  105
5.1600  99
...
59.8000 37
59.8400 35
59.8800 38
59.9200 34
59.9600 42
60.0000 37

4.4.4. Examples

title  Philips data
compid philip
master no
ADDPAT inp bpf out plt
end
finish

title  MnO2 full house
compid mno2
master no
ADDPAT
finish

title Test using Edingtonite structure ETH
compid ed
master no
ADDPAT type raw