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<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri","sans-serif";color:#1F497D">Hi Ali,<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri","sans-serif";color:#1F497D"><o:p> </o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri","sans-serif";color:#1F497D">Thanks very much for providing those instructions, which explain the format of the RMCProfile Bragg input files.<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri","sans-serif";color:#1F497D"><o:p> </o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri","sans-serif";color:#1F497D">I would like to note that if using neutron data the program data2config can be used instead of get_gsas_bragg to produce the necessary files (there are instructions
in the manual). This program sometimes has bugs of its own, but is definitely worth a try.<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri","sans-serif";color:#1F497D"><o:p> </o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri","sans-serif";color:#1F497D">Since Ali is primarily a neutron user, I would also add that (understandably) his instructions don’t cover the format of the .xray file which is required if
you are using RMCProfile with X-ray data. The format of this file is incredibly specific and I do not recommend trying to create it manually. If bugs in get_gsas_bragg cause issues with X-ray data I would urge the person to get in touch with us via the mailing
list.<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri","sans-serif";color:#1F497D"><o:p> </o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri","sans-serif";color:#1F497D">Best wishes,<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri","sans-serif";color:#1F497D">Helen<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri","sans-serif";color:#1F497D"><o:p> </o:p></span></p>
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<p class="MsoNormal"><b><span lang="EN-US" style="font-size:10.0pt;font-family:"Tahoma","sans-serif"">From:</span></b><span lang="EN-US" style="font-size:10.0pt;font-family:"Tahoma","sans-serif""> rmcprofile-users [mailto:rmcprofile-users-bounces@rmcprofile.org]
<b>On Behalf Of </b>Ali Shehu<br>
<b>Sent:</b> 11 June 2015 10:12<br>
<b>To:</b> rmcprofile-users@rmcprofile.org<br>
<b>Subject:</b> Re: [RMCProfile-users] R: Re: R: Re: get_gsas_bragg<o:p></o:p></span></p>
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<p class="MsoNormal"><o:p> </o:p></p>
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<p style="background:white"><span style="font-family:"Calibri","sans-serif";color:black">Dear all,<o:p></o:p></span></p>
<p style="background:white"><span style="font-family:"Calibri","sans-serif";color:black"><o:p> </o:p></span></p>
<p style="background:white"><span style="font-family:"Calibri","sans-serif";color:black">As an alternative to the get_gsas_bragg.exe program, constructing the gsas bragg files manually, following a few simple instructions (attached), proved rather easy to do
and more beneficial in terms of understanding.<o:p></o:p></span></p>
<p style="background:white"><span style="font-family:"Calibri","sans-serif";color:black"><o:p> </o:p></span></p>
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<p class="MsoNormal" style="background:white"><i><span style="font-family:"Georgia","serif";color:black">Regards
</span></i><span style="font-family:"Calibri","sans-serif";color:black"><o:p></o:p></span></p>
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<p class="MsoNormal" style="background:white"><span style="font-family:"Calibri","sans-serif";color:black"><o:p> </o:p></span></p>
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<p class="MsoNormal" style="background:white"><span style="font-family:"Calibri","sans-serif";color:black"><o:p> </o:p></span></p>
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<p class="MsoNormal" style="background:white"><u><span style="font-family:"Calibri","sans-serif";color:black"> </span></u><span style="font-family:"Calibri","sans-serif";color:black"> <u> </u> <u> </u> <u> </u> <u> </u> <u> </u> <u> </u> <u> </u> <u> </u> <u> </u> <u> </u> <o:p></o:p></span></p>
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<p class="MsoNormal" style="background:white"><span style="font-family:"Calibri","sans-serif";color:black"><o:p> </o:p></span></p>
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<p class="MsoNormal" style="background:white"><span style="font-family:"Cambria","serif";color:navy">Ali Shehu</span><span style="font-family:"Calibri","sans-serif";color:black"><o:p></o:p></span></p>
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<p class="MsoNormal" style="background:white"><span style="font-family:"Cambria","serif";color:navy">2nd Year PhD Student</span><span style="font-family:"Calibri","sans-serif";color:black"><o:p></o:p></span></p>
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<p class="MsoNormal" style="background:white"><span style="font-family:"Cambria","serif";color:navy">Group of Dr Isaac Abrahams & Prof Martin Dove</span><span style="font-family:"Calibri","sans-serif";color:black"><o:p></o:p></span></p>
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<p style="line-height:20.2pt;background:white"><span style="font-family:"Cambria","serif";color:navy">SBCS and The School of Physics & Astronomy<br>
Queen Mary University of London<br>
Mile End Road, London, E1 4NS</span><span style="font-family:"Calibri","sans-serif";color:black"><o:p></o:p></span></p>
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<p class="MsoNormal" style="background:white"><b><span style="font-size:11.0pt;font-family:"Calibri","sans-serif";color:black">From:</span></b><span style="font-size:11.0pt;font-family:"Calibri","sans-serif";color:black"> rmcprofile-users <rmcprofile-users-bounces@rmcprofile.org>
on behalf of helen.playford@stfc.ac.uk <helen.playford@stfc.ac.uk><br>
<b>Sent:</b> 11 June 2015 09:45<br>
<b>To:</b> rmcprofile-users@rmcprofile.org<br>
<b>Subject:</b> Re: [RMCProfile-users] R: Re: R: Re: get_gsas_bragg</span><span style="font-family:"Calibri","sans-serif";color:black">
<o:p></o:p></span></p>
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<p class="MsoNormal" style="background:white"><span style="font-family:"Calibri","sans-serif";color:black"> <o:p></o:p></span></p>
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<p style="background:white"><span style="font-size:11.0pt;font-family:"Calibri","sans-serif";color:#1F497D">Dear all,</span><span style="color:black"><o:p></o:p></span></p>
<p style="background:white"><span style="font-size:11.0pt;font-family:"Calibri","sans-serif";color:#1F497D"> </span><span style="color:black"><o:p></o:p></span></p>
<p style="background:white"><span style="font-size:11.0pt;font-family:"Calibri","sans-serif";color:#1F497D">It seems like this is more common than I had realised – several people have emailed me as a result of this discussion to say they are also having this
problem.</span><span style="color:black"><o:p></o:p></span></p>
<p style="background:white"><span style="font-size:11.0pt;font-family:"Calibri","sans-serif";color:#1F497D"> </span><span style="color:black"><o:p></o:p></span></p>
<p style="background:white"><span style="font-size:11.0pt;font-family:"Calibri","sans-serif";color:#1F497D">On Windows it seems that the version of GSAS/EXPGUI used may be causing problems. On my machine I am running revision 1225, which seems to work, and
indeed the tutorial files would have originated from my version. Another user reports that revision 1188 does not work, so this is definitely something to check. You can go to Help > About in EXPGUI to find which revision you are using. (It’s possible that
this is an issue on Mac too, with revision 1175 reported to work and revision 1251 reported not to work).</span><span style="color:black"><o:p></o:p></span></p>
<p style="background:white"><span style="font-size:11.0pt;font-family:"Calibri","sans-serif";color:#1F497D"> </span><span style="color:black"><o:p></o:p></span></p>
<p style="background:white"><span style="font-size:11.0pt;font-family:"Calibri","sans-serif";color:#1F497D">Other things that can cause problems is if the program finds unexpected characters in the file, such as if your element symbols are of the type “O-2“,
and I’ve heard some reports that choosing too small a value for minimum d-spacing can cause crashes. I’m sorry that I can’t give more specific advice.
</span><span style="color:black"><o:p></o:p></span></p>
<p style="background:white"><span style="font-size:11.0pt;font-family:"Calibri","sans-serif";color:#1F497D"> </span><span style="color:black"><o:p></o:p></span></p>
<p style="background:white"><span style="font-size:11.0pt;font-family:"Calibri","sans-serif";color:#1F497D">If anyone has specific examples of non-working files I’d be very happy to field them and see if they run successfully on my setup. To avoid clogging
up the list pages it might be best if you send them directly to me, or to <a href="mailto:rmcprofile-users-owner@rmcprofile.org">
rmcprofile-users-owner@rmcprofile.org</a>. </span><span style="color:black"><o:p></o:p></span></p>
<p style="background:white"><span style="font-size:11.0pt;font-family:"Calibri","sans-serif";color:#1F497D"> </span><span style="color:black"><o:p></o:p></span></p>
<p style="background:white"><span style="font-size:11.0pt;font-family:"Calibri","sans-serif";color:#1F497D">Best wishes,</span><span style="color:black"><o:p></o:p></span></p>
<p style="background:white"><span style="font-size:11.0pt;font-family:"Calibri","sans-serif";color:#1F497D">Helen</span><span style="color:black"><o:p></o:p></span></p>
<p style="background:white"><span style="font-size:11.0pt;font-family:"Calibri","sans-serif";color:#1F497D"> </span><span style="color:black"><o:p></o:p></span></p>
<p style="background:white"><b><span lang="EN-US" style="font-size:10.0pt;font-family:"Tahoma","sans-serif";color:black">From:</span></b><span lang="EN-US" style="font-size:10.0pt;font-family:"Tahoma","sans-serif";color:black"> rmcprofile-users [mailto:rmcprofile-users-bounces@rmcprofile.org]
<b>On Behalf Of </b>Giorgia Confalonieri<br>
<b>Sent:</b> 09 June 2015 10:55<br>
<b>To:</b> rmcprofile-users@rmcprofile.org<br>
<b>Subject:</b> [RMCProfile-users] R: Re: R: Re: get_gsas_bragg</span><span style="color:black"><o:p></o:p></span></p>
<p style="background:white"><span style="color:black"> <o:p></o:p></span></p>
<p style="background:white"><span style="color:black">I think that this could be the problem, but I don't know how to solve it (I'm running on windows7).<o:p></o:p></span></p>
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<p style="background:white"><span style="color:black">Exactly as in the tutorial, Gsas is in a C folder so it should be rather simple to "find" it.<o:p></o:p></span></p>
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<p style="background:white"><span style="color:black"> <o:p></o:p></span></p>
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<p style="background:white"><span style="color:black">Now I have copied get_gsas_bragg.exe in the example folder, it has seemed to work but at the end it returned me the same error (attached).<o:p></o:p></span></p>
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<p style="background:white"><span style="color:black"> <o:p></o:p></span></p>
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<p style="background:white"><span style="color:black"> <o:p></o:p></span></p>
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<p style="background:white"><span style="color:black">Thank you<o:p></o:p></span></p>
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<p style="background:white"><span style="color:black">Giorgia<o:p></o:p></span></p>
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<p style="background:white"><span style="color:black"><br>
Il 09/06/15 10:49, <a href="mailto:helen.playford@stfc.ac.uk">helen.playford@stfc.ac.uk</a> ha scritto:<o:p></o:p></span></p>
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<p><span style="font-size:11.0pt;font-family:"Calibri","sans-serif";color:#1F497D">Dear Giorgia,</span><o:p></o:p></p>
<p><span style="font-size:11.0pt;font-family:"Calibri","sans-serif";color:#1F497D"> </span><o:p></o:p></p>
<p><span style="font-size:11.0pt;font-family:"Calibri","sans-serif";color:#1F497D">That’s strange. The files from example 6 work fine on my computer, so I’m not sure what could be wrong!
</span><o:p></o:p></p>
<p><span style="font-size:11.0pt;font-family:"Calibri","sans-serif";color:#1F497D"> </span><o:p></o:p></p>
<p><span style="font-size:11.0pt;font-family:"Calibri","sans-serif";color:#1F497D">Is it possible that the get_gsas_bragg.exe is not finding the GSAS program itself? What OS are you running on?
</span><o:p></o:p></p>
<p><span style="font-size:11.0pt;font-family:"Calibri","sans-serif";color:#1F497D"> </span><o:p></o:p></p>
<p><span style="font-size:11.0pt;font-family:"Calibri","sans-serif";color:#1F497D">Best wishes,</span><o:p></o:p></p>
<p><span style="font-size:11.0pt;font-family:"Calibri","sans-serif";color:#1F497D">Helen</span><o:p></o:p></p>
<p><span style="font-size:11.0pt;font-family:"Calibri","sans-serif";color:#1F497D"> </span><o:p></o:p></p>
<p><b><span lang="EN-US" style="font-size:10.0pt;font-family:"Tahoma","sans-serif"">From:</span></b><span lang="EN-US" style="font-size:10.0pt;font-family:"Tahoma","sans-serif""> rmcprofile-users [<a href="mailto:rmcprofile-users-bounces@rmcprofile.org">mailto:rmcprofile-users-bounces@rmcprofile.org</a>]
<b>On Behalf Of </b>Giorgia Confalonieri<br>
<b>Sent:</b> 09 June 2015 09:07<br>
<b>To:</b> <a href="mailto:rmcprofile-users@rmcprofile.org">rmcprofile-users@rmcprofile.org</a><br>
<b>Subject:</b> [RMCProfile-users] R: Re: get_gsas_bragg</span><o:p></o:p></p>
<p> <o:p></o:p></p>
<p>Dear Helen<o:p></o:p></p>
<p>Thank you for your answer. <o:p></o:p></p>
<p>I have the same problem with the example 6. Every time that I try to execute get_gsas_bragg, it creates get_bragg_tempy.hst and get_bragg_tempy.temp and then stops with the error:<o:p></o:p></p>
<p>forrt1: severe(24): end-ofofile during read, unit 11, file get_bragg_tempy.hst<o:p></o:p></p>
<p>In any case I have attached the files to this mail.<o:p></o:p></p>
<p> <o:p></o:p></p>
<p>Best regards<o:p></o:p></p>
<p>Giorgia<o:p></o:p></p>
<p><br>
<br>
Il 09/06/15 09:49, <a href="mailto:helen.playford@stfc.ac.uk">helen.playford@stfc.ac.uk</a> ha scritto:<o:p></o:p></p>
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<p><span style="font-size:11.0pt;font-family:"Calibri","sans-serif";color:#1F497D">Hi Giorgia,</span><o:p></o:p></p>
<p><span style="font-size:11.0pt;font-family:"Calibri","sans-serif";color:#1F497D">Looks like something is going wrong when the program tries to read your GSAS file. Could you please send me your files so I can try to see what’s going wrong?</span><o:p></o:p></p>
<p><span style="font-size:11.0pt;font-family:"Calibri","sans-serif";color:#1F497D">Best wishes,</span><o:p></o:p></p>
<p><span style="font-size:11.0pt;font-family:"Calibri","sans-serif";color:#1F497D">Helen</span><o:p></o:p></p>
<p><b><span lang="EN-US" style="font-size:10.0pt;font-family:"Tahoma","sans-serif"">From:</span></b><span lang="EN-US" style="font-size:10.0pt;font-family:"Tahoma","sans-serif""> rmcprofile-users [<a href="mailto:rmcprofile-users-bounces@rmcprofile.org">mailto:rmcprofile-users-bounces@rmcprofile.org</a>]
<b>On Behalf Of </b>Giorgia Confalonieri<br>
<b>Sent:</b> 08 June 2015 13:05<br>
<b>To:</b> <a href="mailto:rmcprofile-users@rmcprofile.org">rmcprofile-users@rmcprofile.org</a><br>
<b>Subject:</b> [RMCProfile-users] get_gsas_bragg</span><o:p></o:p></p>
<p> <o:p></o:p></p>
<p>Dear all<br>
I'm trying to perform my first rmc refinement, so obviously I'm not an expert.<br>
I have a big problem using get_gsas_bragg.exe (I have xray data) to extract .bragg,.back etc.<br>
The error message is: <br>
forrt1: severe(24): end-ofofile during read, unit 11, file get_bragg_tempy.hst<br>
<br>
Could you help me?<br>
Thank you<br>
<br>
-- <br>
Giorgia Confalonieri<o:p></o:p></p>
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<p>PhD Student<o:p></o:p></p>
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<p>Dept.: Scienze della Terra<o:p></o:p></p>
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<p>Università degli Studi di Milano<o:p></o:p></p>
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<p> <o:p></o:p></p>
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<p>email: <a href="mailto:giorgia.confalonieri@unimi.it">giorgia.confalonieri@unimi.it</a><o:p></o:p></p>
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<p><b><i><span style="font-size:10.0pt;font-family:"Verdana","sans-serif";color:#535354"><a href="http://www.unimi.it/13084.htm?utm_source=firmaMail&utm_medium=email&utm_content=linkFirmaEmail&utm_campaign=5xmille" target="1"><span style="color:#535354;text-decoration:none">La
tua firma per la sua idea. Per tutti noi</span></a></span></i></b><o:p></o:p></p>
<p><i><span style="font-size:10.0pt;font-family:"Verdana","sans-serif";color:#535354"><a href="http://www.unimi.it/13084.htm?utm_source=firmaMail&utm_medium=email&utm_content=linkFirmaEmail&utm_campaign=5xmille" target="1"><span style="color:#535354;text-decoration:none">Per
destinare il 5x1000 all'Università degli Studi di Milano: indicare nella dichiarazione dei redditi il codice fiscale
<b>80012650158</b>.</span></a></span></i><o:p></o:p></p>
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<div class="MsoNormal" align="center" style="text-align:center"><span class="MsoHyperlink"><span style="color:windowtext;text-decoration:none"><a href="http://www.unimi.it/13084.htm?utm_source=firmaMail&utm_medium=email&utm_content=linkFirmaEmail&utm_campaign=5xmille" target="1"><span style="color:windowtext;text-decoration:none">
<hr size="2" width="100%" align="center">
</span></a></span></span></div>
<p class="MsoNormal" align="center" style="text-align:center"><o:p> </o:p></p>
<p align="center" style="text-align:center"> <o:p></o:p></p>
<p><a href="http://www.unimi.it/13084.htm?utm_source=firmaMail&utm_medium=email&utm_content=linkFirmaEmail&utm_campaign=5xmille" target="1"><span style="color:windowtext;text-decoration:none">_______________________________________________<br>
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</span>rmcprofile-users@rmcprofile.org<span style="color:windowtext;text-decoration:none"><br>
</span>http://lists.rmcprofile.org/mailman/listinfo/rmcprofile-users</a><o:p></o:p></p>
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<p><a href="http://www.unimi.it/13084.htm?utm_source=firmaMail&utm_medium=email&utm_content=linkFirmaEmail&utm_campaign=5xmille" target="1"><span style="color:windowtext;text-decoration:none">--
<br>
Giorgia Confalonieri</span></a><o:p></o:p></p>
<div>
<p><a href="http://www.unimi.it/13084.htm?utm_source=firmaMail&utm_medium=email&utm_content=linkFirmaEmail&utm_campaign=5xmille" target="1"><span style="color:windowtext;text-decoration:none">PhD Student</span></a><o:p></o:p></p>
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<p><a href="http://www.unimi.it/13084.htm?utm_source=firmaMail&utm_medium=email&utm_content=linkFirmaEmail&utm_campaign=5xmille" target="1"><span style="color:windowtext;text-decoration:none">Dept.: Scienze della Terra</span></a><o:p></o:p></p>
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<p><a href="http://www.unimi.it/13084.htm?utm_source=firmaMail&utm_medium=email&utm_content=linkFirmaEmail&utm_campaign=5xmille" target="1"><span style="color:windowtext;text-decoration:none">Università degli Studi di Milano</span></a><o:p></o:p></p>
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<p><a href="http://www.unimi.it/13084.htm?utm_source=firmaMail&utm_medium=email&utm_content=linkFirmaEmail&utm_campaign=5xmille" target="1"><span style="color:windowtext;text-decoration:none"> </span></a><o:p></o:p></p>
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<p><a href="http://www.unimi.it/13084.htm?utm_source=firmaMail&utm_medium=email&utm_content=linkFirmaEmail&utm_campaign=5xmille" target="1"><span style="color:windowtext;text-decoration:none">email:
</span>giorgia.confalonieri@unimi.it</a><o:p></o:p></p>
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<div class="MsoNormal" align="center" style="text-align:center;background:white">
<span style="color:black">
<hr size="2" width="100%" align="center">
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<p style="background:white"><span style="font-family:"Calibri","sans-serif";color:black">_______________________________________________<br>
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<a href="mailto:rmcprofile-users@rmcprofile.org">rmcprofile-users@rmcprofile.org</a><br>
<a href="http://lists.rmcprofile.org/mailman/listinfo/rmcprofile-users" target="l">http://lists.rmcprofile.org/mailman/listinfo/rmcprofile-users</a><o:p></o:p></span></p>
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<p style="background:white"><span style="color:black">-- <br>
Giorgia Confalonieri<o:p></o:p></span></p>
<div>
<p style="background:white"><span style="color:black">PhD Student<o:p></o:p></span></p>
<div>
<p style="background:white"><span style="color:black">Dept.: Scienze della Terra<o:p></o:p></span></p>
</div>
<div>
<p style="background:white"><span style="color:black">Università degli Studi di Milano<o:p></o:p></span></p>
</div>
</div>
<div>
<p style="background:white"><span style="color:black"> <o:p></o:p></span></p>
</div>
<div>
<p style="background:white"><span style="color:black">email: <a href="mailto:giorgia.confalonieri@unimi.it">
giorgia.confalonieri@unimi.it</a><o:p></o:p></span></p>
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