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[sdpd] Re: fullprof

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      <p>&gt; &gt;i have problem about .dat files in fullprof suite.<br>
&gt; &gt;how i can convert cif file to .dat file?or construct .dat file from cif file?<br>
&gt; <br>
&gt; If you really mean .dat (step by step intensity), you may use Mercury<br>
&gt; from CCDC which may calculate a theoretical powder pattern from a CIF.<br>
&gt; Some additions will be necessary to obtain a INSTRM=0 .dat file.<br>
&gt; <br>
&gt; Now if you mean CIF to .pcr, a copy-paste and some manual changes will<br>
&gt; work well. Boring but efficient.<br>
<br>
Or use EdPCR -- not faster but works with GUI.<br>
See e.g. <a href="http://www.dur.ac.uk/john.evans/topas_workshop/tutorial_fullprof.htm";>http://www.dur.ac.uk/john.evans/topas_workshop/tutorial_fullprof.htm</a> for details.<br>
<br>
Cheers,<br>
Jens.<br>
<br>
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