[Date Prev][Date Next][Thread Prev][Thread Next][Date Index][Thread Index]

Fw: [sdpd] Seeking for a genius in phase transition/structure prediction

<x-html>



<!DOCTYPE HTML PUBLIC "-//W3C//DTD HTML 4.01//EN" "http://www.w3.org/TR/html4/strict.dtd";>
<html>
<head>
</head>







<body style="background-color: #fff;">
<span style="display:none">&nbsp;</span>

<!--~-|**|PrettyHtmlStartT|**|-~-->
<div id="ygrp-mlmsg" style="position:relative;">
  <div id="ygrp-msg" style="z-index: 1;">
<!--~-|**|PrettyHtmlEndT|**|-~-->

    <div id="ygrp-text" >
      
      
      <p>Hi Armel.<br>
<br>
Could I have the 300 deg C structure and the ambient temperature diffractogram <br>
please?<br>
<br>
Also, which indexing programs did you try, and did you try relaxing the <br>
tolerance in 2 theta at all with any?<br>
<br>
Stuart Atkinson<br>
<br>
Hi,<br>
<br>
Here is the problem :<br>
<br>
Inorganic phase containing K/P/O.<br>
<br>
Crystal structure determined by SDPD at 300°C.<br>
<br>
Phase transition at 270°C, powder diffraction diagrams available<br>
<br>
from room temperatute to 700°C. But indexing at room temperature<br>
<br>
failed (this is conventional X-ray, low resolution).<br>
<br>
Then, there could be two possibilities, either recording a high<br>
<br>
resolution powder pattern, or predicting the low temperature phase.<br>
<br>
Any expert in phase transition wanting to attempt to solve that problem ?<br>
<br>
Best regards,<br>
<br>
Armel Le Bail<br>
<br>
(happy New Year to the SDPD mailing list subscribers)<br>
<br>
[Non-text portions of this message have been removed]<br>
<br>
[Non-text portions of this message have been removed]<br>
<br>
[Non-text portions of this message have been removed]<br>
<br>
</p>

    </div>
     

    <!--~-|**|PrettyHtmlStart|**|-~-->
    <div style="color: #fff; height: 0;">__._,_.___</div>

        
  
   
    <div id="ygrp-actbar" style="clear: both; margin-bottom: 10px; white-space: nowrap; color: #666; padding-top: 15px;">
      <div>
        <a href="mailto:atkinsonstuart...@yahoo.co.uk?subject=Re%3A%20Fw%3A%20%5Bsdpd%5D%20Seeking%20for%20a%20genius%20in%20phase%20transition%2Fstructure%20prediction"; style="margin-right: 0; padding-right: 0;">
	  Reply to <span style="font-weight: 700;">sender</span></a> |
        <a href="mailto:sdpd...@yahoogroups.com?subject=Re%3A%20Fw%3A%20%5Bsdpd%5D%20Seeking%20for%20a%20genius%20in%20phase%20transition%2Fstructure%20prediction";>
	  Reply to <span style="font-weight: 700;">group</span></a> |
        	  <a href="http://groups.yahoo.com/group/sdpd/post;_ylc=X3oDMTJwZ2VndXBxBF9TAzk3MzU5NzE0BGdycElkAzEwNTI1NDgEZ3Jwc3BJZAMxNzA1MDgzNDEyBG1zZ0lkAzI2MDcEc2VjA2Z0cgRzbGsDcnBseQRzdGltZQMxMjk0MzQ1Mjk2?act=reply&messageNum=2607";>Reply <span style="font-weight: 700;">via web post</span></a> |
            	<a href="http://groups.yahoo.com/group/sdpd/post;_ylc=X3oDMTJlb3JvYmJhBF9TAzk3MzU5NzE0BGdycElkAzEwNTI1NDgEZ3Jwc3BJZAMxNzA1MDgzNDEyBHNlYwNmdHIEc2xrA250cGMEc3RpbWUDMTI5NDM0NTI5Ng--"; style="font-weight: 700;">Start a New Topic</a>
      </div>

                <a href="http://groups.yahoo.com/group/sdpd/message/2607;_ylc=X3oDMTM0NDVlZmRiBF9TAzk3MzU5NzE0BGdycElkAzEwNTI1NDgEZ3Jwc3BJZAMxNzA1MDgzNDEyBG1zZ0lkAzI2MDcEc2VjA2Z0cgRzbGsDdnRwYwRzdGltZQMxMjk0MzQ1Mjk2BHRwY0lkAzI2MDc-";>Messages in this topic</a>
          (<span style="font-weight: 700;">1</span>)
          </div> 
<!------- Start Nav Bar ------>
<!-- |**|begin egp html banner|**| -->
<!-- |**|end egp html banner|**| -->

<!-- |**|begin egp html banner|**| -->
<div id="ygrp-vital" style="background-color: #e0ecee; font-family: Verdana; font-size: 10px; margin-bottom: 10px; padding: 10px;">
      <span id="vithd" style="font-weight: bold; color: #333; text-transform: uppercase; ">Recent Activity:</span>

    <ul style="list-style-type: none; margin: 0; padding: 0; display: inline;">
            <li style="border-right: 1px solid #000; font-weight: 700; display: inline; padding: 0 5px; margin-left: 0;">
      <span class="cat"><a href="http://groups.yahoo.com/group/sdpd/members;_ylc=X3oDMTJmOHR1MjVmBF9TAzk3MzU5NzE0BGdycElkAzEwNTI1NDgEZ3Jwc3BJZAMxNzA1MDgzNDEyBHNlYwN2dGwEc2xrA3ZtYnJzBHN0aW1lAzEyOTQzNDUyOTY-?o=6"; style="text-decoration: none;">New Members</a></span>
      <span class="ct" style="color: #ff7900;">5</span>
    </li>
                                              </ul>
    
  <div style="clear: both; padding-top: 2px; color: #1e66ae;">
    <a href="http://groups.yahoo.com/group/sdpd;_ylc=X3oDMTJlODh0NWFiBF9TAzk3MzU5NzE0BGdycElkAzEwNTI1NDgEZ3Jwc3BJZAMxNzA1MDgzNDEyBHNlYwN2dGwEc2xrA3ZnaHAEc3RpbWUDMTI5NDM0NTI5Ng--"; style="text-decoration: none;">Visit Your Group</a>
  </div>
</div>

  
<div id="ft" style="font-family: Arial; font-size: 11px; margin-top: 5px; padding: 0 2px 0 0; clear: both;">
  <a href="http://groups.yahoo.com/;_ylc=X3oDMTJkYzEwcHFuBF9TAzk3MzU5NzE0BGdycElkAzEwNTI1NDgEZ3Jwc3BJZAMxNzA1MDgzNDEyBHNlYwNmdHIEc2xrA2dmcARzdGltZQMxMjk0MzQ1Mjk2"; style="float: left;"><img src="http://l.yimg.com/a/i/us/yg/logo/us.gif"; height="15" width="137" alt="Yahoo! Groups" style="border: 0;"/></a>
  <div style="color: #747575; float: right;">Switch to: <a href="mailto:sdpd-traditional...@yahoogroups.com?subject=Change Delivery Format: Traditional" style="text-decoration: none;">Text-Only</a>, <a href="mailto:sdpd-digest...@yahoogroups.com?subject=Email Delivery: Digest" class="margin-rt" style="text-decoration: none;">Daily Digest</a> &bull; <a href="mailto:sdpd-unsubscribe...@yahoogroups.com?subject=Unsubscribe"; style="text-decoration: none;">Unsubscribe</a> &bull; <a href="http://docs.yahoo.com/info/terms/"; style="text-decoration: none;">Terms of Use</a></div>
</div>

<!-- |**|end egp html banner|**| -->

  </div> <!-- ygrp-msg -->

  <!-- Sponsor -->
  <!-- |**|begin egp html banner|**| -->
  <div id="ygrp-sponsor" style="width:160px; float:right; clear:none; margin:0 0 25px 0; background: #fff;">

<!-- Start Recommendations -->
<div id="ygrp-reco">
     </div>
<!-- End Recommendations -->



  </div>   <!-- |**|end egp html banner|**| -->

  <div style="clear:both; color: #FFF; font-size:1px;">.</div>
</div>

  <img src="http://geo.yahoo.com/serv?s=97359714/grpId=1052548/grpspId=1705083412/msgId=2607/stime=1294345296/nc1=1/nc2=2/nc3=3"; width="1" height="1"> <br>

<div style="color: #fff; height: 0;">__,_._,___</div>
<!--~-|**|PrettyHtmlEnd|**|-~-->

</body>

<!--~-|**|PrettyHtmlStart|**|-~-->
<head>
  <style type="text/css">
  <!--
  #ygrp-mkp {
  border: 1px solid #d8d8d8;
  font-family: Arial;
  margin: 10px 0;
  padding: 0 10px;
}

#ygrp-mkp hr {
  border: 1px solid #d8d8d8;
}

#ygrp-mkp #hd {
  color: #628c2a;
  font-size: 85%;
  font-weight: 700;
  line-height: 122%;
  margin: 10px 0;
}

#ygrp-mkp #ads {
  margin-bottom: 10px;
}

#ygrp-mkp .ad {
  padding: 0 0;
}

#ygrp-mkp .ad p {
  margin: 0;
}

#ygrp-mkp .ad a {
  color: #0000ff;
  text-decoration: none;
}
  #ygrp-sponsor #ygrp-lc {
  font-family: Arial;
}

#ygrp-sponsor #ygrp-lc #hd {
  margin: 10px 0px;
  font-weight: 700;
  font-size: 78%;
  line-height: 122%;
}

#ygrp-sponsor #ygrp-lc .ad {
  margin-bottom: 10px;
  padding: 0 0;
}

  a {
    color: #1e66ae;
  }

  #actions {
    font-family: Verdana;
    font-size: 11px;
    padding: 10px 0;
  }

  #activity {
    background-color: #e0ecee;
    float: left;
    font-family: Verdana;
    font-size: 10px;
    padding: 10px;
  }

  #activity span {
    font-weight: 700;
  }

  #activity span:first-child {
    text-transform: uppercase;
  }

  #activity span a {
    color: #5085b6;
    text-decoration: none;
  }

  #activity span span {
    color: #ff7900;
  }

  #activity span .underline {
    text-decoration: underline;
  }

  .attach {
    clear: both;
    display: table;
    font-family: Arial;
    font-size: 12px;
    padding: 10px 0;
    width: 400px;
  }

  .attach div a {
    text-decoration: none;
  }

  .attach img {
    border: none;
    padding-right: 5px;
  }

  .attach label {
    display: block;
    margin-bottom: 5px;
  }

  .attach label a {
    text-decoration: none;
  }
  
  blockquote {
    margin: 0 0 0 4px;
  }

  .bold {
    font-family: Arial;
    font-size: 13px;
    font-weight: 700;
  }

  .bold a {
    text-decoration: none;
  }

  dd.last p a {
    font-family: Verdana;
    font-weight: 700;
  }

  dd.last p span {
    margin-right: 10px;
    font-family: Verdana;
    font-weight: 700;
  }

  dd.last p span.yshortcuts {
    margin-right: 0;
  }

  div.attach-table div div a {
    text-decoration: none;
  }

  div.attach-table {
    width: 400px;
  }

  div.file-title a, div.file-title a:active, div.file-title a:hover, div.file-title a:visited {
    text-decoration: none;
  }

  div.photo-title a, div.photo-title a:active, div.photo-title a:hover, div.photo-title a:visited {
    text-decoration: none;
  }

  div#ygrp-mlmsg #ygrp-msg p a span.yshortcuts {
    font-family: Verdana;
    font-size: 10px;
    font-weight: normal;
  }

  .green {
    color: #628c2a;
  }

  .MsoNormal {
    margin: 0 0 0 0;
  }

  o {
    font-size: 0;
  }

  #photos div {
    float: left;
    width: 72px;
  }

  #photos div div {
    border: 1px solid #666666;
    height: 62px;
    overflow: hidden;
    width: 62px;
  }

  #photos div label {
    color: #666666;
    font-size: 10px;
    overflow: hidden;
    text-align: center;
    white-space: nowrap;
    width: 64px;
  }

  #reco-category {
    font-size: 77%;
  }

  #reco-desc {
    font-size: 77%;
  }

  .replbq {
    margin: 4px;
  }

  #ygrp-actbar div a:first-child {
   /* border-right: 0px solid #000;*/
    margin-right: 2px;
    padding-right: 5px;
  }

  #ygrp-mlmsg {
    font-size: 13px;
    font-family: Arial, helvetica,clean, sans-serif;
    *font-size: small;
    *font: x-small;
  }

  #ygrp-mlmsg table {
    font-size: inherit;
    font: 100%;
  }

  #ygrp-mlmsg select, input, textarea {
    font: 99% Arial, Helvetica, clean, sans-serif;
  }

  #ygrp-mlmsg pre, code {
    font:115% monospace;
    *font-size:100%;
  }

  #ygrp-mlmsg * {
    line-height: 1.22em;
  }

  #ygrp-mlmsg #logo {
    padding-bottom: 10px;
  }

  #ygrp-mlmsg a {
    color: #1E66AE;
  }

  #ygrp-msg p a {
    font-family: Verdana;
  }

  #ygrp-msg p#attach-count span {
    color: #1E66AE;
    font-weight: 700;
  }

  #ygrp-reco #reco-head {
    color: #ff7900;
    font-weight: 700;
  }

  #ygrp-reco {
    margin-bottom: 20px;
    padding: 0px;
  }

  #ygrp-sponsor #ov li a {
    font-size: 130%;
    text-decoration: none;
  }

  #ygrp-sponsor #ov li {
    font-size: 77%;
    list-style-type: square;
    padding: 6px 0;
  } 

  #ygrp-sponsor #ov ul {
    margin: 0;
    padding: 0 0 0 8px;
  }

  #ygrp-text {
    font-family: Georgia;
  }

  #ygrp-text p {
    margin: 0 0 1em 0;
  }

  #ygrp-text tt {
    font-size: 120%;
  }

  #ygrp-vital ul li:last-child {
    border-right: none !important; 
  } 
  -->
  </style>
</head>

<!--~-|**|PrettyHtmlEnd|**|-~-->
</html>
<!-- end group email -->


</x-html>