Changeset 2387 for Tutorials

Timestamp:

Jul 28, 2016 2:17:29 PM (7 years ago)

Author:

vondreele

Message:

 

File:

• Tutorials/CWCombined/Combined refinement.htm (modified) (38 diffs)

Tutorials/CWCombined/Combined refinement.htm

@@ -23 +23 @@
   <o:Author>Von Dreele</o:Author>
   <o:LastAuthor>Von Dreele</o:LastAuthor>
-  <o:Revision>10</o:Revision>
-  <o:TotalTime>1573</o:TotalTime>
+  <o:Revision>11</o:Revision>
+  <o:TotalTime>1574</o:TotalTime>
   <o:Created>2012-05-10T13:32:00Z</o:Created>
-  <o:LastSaved>2015-03-18T16:55:00Z</o:LastSaved>
+  <o:LastSaved>2016-07-28T18:39:00Z</o:LastSaved>
   <o:Pages>1</o:Pages>
-  <o:Words>2472</o:Words>
-  <o:Characters>14091</o:Characters>
+  <o:Words>2471</o:Words>
+  <o:Characters>14087</o:Characters>
   <o:Company>Argonne National Laboratory</o:Company>
   <o:Lines>117</o:Lines>
   <o:Paragraphs>33</o:Paragraphs>
-  <o:CharactersWithSpaces>16530</o:CharactersWithSpaces>
-  <o:Version>15.00</o:Version>
+  <o:CharactersWithSpaces>16525</o:CharactersWithSpaces>
+  <o:Version>16.00</o:Version>
  </o:DocumentProperties>
  <o:OfficeDocumentSettings>
@@ -659 +659 @@
         {font-family:"Cambria Math";
         panose-1:2 4 5 3 5 4 6 3 2 4;
-        mso-font-charset:0;
+        mso-font-charset:1;
         mso-generic-font-family:roman;
         mso-font-pitch:variable;
-        mso-font-signature:-536870145 1107305727 0 0 415 0;}
+        mso-font-signature:0 0 0 0 0 0;}
 @font-face
         {font-family:Calibri;
@@ -1036 +1036 @@
         mso-hansi-font-family:"Courier New";
         mso-bidi-font-family:"Courier New";}
+p.msonormal0, li.msonormal0, div.msonormal0
+        {mso-style-name:msonormal;
+        mso-style-noshow:yes;
+        mso-style-priority:99;
+        mso-style-unhide:no;
+        mso-margin-top-alt:auto;
+        margin-right:0in;
+        mso-margin-bottom-alt:auto;
+        margin-left:0in;
+        mso-pagination:widow-orphan;
+        font-size:12.0pt;
+        font-family:"Times New Roman",serif;
+        mso-fareast-font-family:"Times New Roman";
+        mso-fareast-theme-font:minor-fareast;}
 span.DocumentMapChar
         {mso-style-name:"Document Map Char";
@@ -1543 +1557 @@
 <p class=MsoNormal>In this training exercise you will refine the structure of
 lead <span class=SpellE>sulphate</span> using both constant wavelength X-ray
-and neutron data. The problem here is that the two experiments were done at
-different temperatures (X-ray at room temperature &amp; neutron at low
-temperature) so the patterns don’t correspond to the same lattice parameters.
-The structure is orthorhombic with five different atomic sites. The exercise
-will finish with the generation of the two Fourier maps and you can then see
-the effects the different neutron scattering lengths and x-ray scattering
-factors have on the maps. The neutron data was taken on the D1a powder
-diffractometer at the ILL, Grenoble, France using 1.909Å wavelength neutrons, while
-the x-ray data was taken on a standard laboratory Bragg-Brentano diffractometer
-with Cu K<span style='font-family:Symbol'>a</span> radiation.</p>
+and neutron data. The problem here is that the two experiments were done at different
+temperatures (X-ray at room temperature &amp; neutron at low temperature) so
+the patterns don’t correspond to the same lattice parameters. The structure is
+orthorhombic with five different atomic sites. The exercise will finish with
+the generation of the two Fourier maps and you can then see the effects the
+different neutron scattering lengths and x-ray scattering factors have on the
+maps. The neutron data was taken on the D1a powder diffractometer at the ILL,
+Grenoble, France using 1.909Å wavelength neutrons, while the x-ray data was
+taken on a standard laboratory Bragg-Brentano diffractometer with Cu K<span
+style='font-family:Symbol'>a</span> radiation.</p>
 
 <p class=MsoNormal>We recommend that you do the two exercises <strong><span
@@ -1585 +1599 @@
 Calibri;mso-bidi-theme-font:minor-latin'>xye</span></b></span> format (angles
 in degrees) used by <span class=SpellE>Topas</span>, etc.<span
-style='mso-spacerun:yes'>  </span>Change the file directory to <b
+style='mso-spacerun:yes'>  </span>Change the file directory to <span
+class=SpellE><b style='mso-bidi-font-weight:normal'><span style='font-family:
+"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
+minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin'>CWCombined</span></b></span><b
 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
-Calibri;mso-bidi-theme-font:minor-latin'>exercises/<span class=SpellE>CWCombined</span></span></b><span
+Calibri;mso-bidi-theme-font:minor-latin'>/data</span></b><span
 style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
 mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
 minor-latin'> to find the file; you will need to change the file type to <b
-style='mso-bidi-font-weight:normal'>All files (*.*)</b> to find the desired
-file.</span></p>
+style='mso-bidi-font-weight:normal'>All files (<span class=GramE>*.*</span>)</b>
+to find the desired file.</span></p>
 
 <p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l2 level1 lfo2'><![if !supportLists]><span
@@ -1607 +1624 @@
 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
 Calibri;mso-bidi-theme-font:minor-latin'>Open</span></b>. There will be a
-Dialog box asking <span class=GramE><b style='mso-bidi-font-weight:normal'><span
+Dialog box asking <b style='mso-bidi-font-weight:normal'><span
 style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
 mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
-minor-latin'>Is</span></b></span><b style='mso-bidi-font-weight:normal'><span
-style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
-mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
-minor-latin'> this the file you want?</span></b> Press <span class=GramE><b
-style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
-mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
-Calibri;mso-bidi-theme-font:minor-latin'>Yes</span></b></span> button to
-proceed.</p>
+minor-latin'>Is this the file you want?</span></b> Press <b style='mso-bidi-font-weight:
+normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
+minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;
+mso-bidi-theme-font:minor-latin'>Yes</span></b> button to proceed.</p>
 
 <p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l2 level1 lfo2'><![if !supportLists]><span
@@ -1655 +1668 @@
 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
 Calibri;mso-bidi-theme-font:minor-latin'>Open</span></b>. There will be a
-Dialog box asking <span class=GramE><b style='mso-bidi-font-weight:normal'><span
+Dialog box asking <b style='mso-bidi-font-weight:normal'><span
 style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
 mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
-minor-latin'>Is</span></b></span><b style='mso-bidi-font-weight:normal'><span
-style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
-mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
-minor-latin'> this the file you want?</span></b> Press <span class=GramE><b
-style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
-mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
-Calibri;mso-bidi-theme-font:minor-latin'>Yes</span></b></span> button to
-proceed.</p>
+minor-latin'>Is this the file you want?</span></b> Press <b style='mso-bidi-font-weight:
+normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
+minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;
+mso-bidi-theme-font:minor-latin'>Yes</span></b> button to proceed.</p>
 
 <p class=MsoListParagraphCxSpLast style='text-indent:-.25in;mso-list:l2 level1 lfo2'><![if !supportLists]><span
@@ -2019 +2028 @@
 src="Combined%20refinement_files/image007.png" v:shapes="Picture_x0020_20"><![endif]></span></p>
 
-<p class=MsoNormal><span class=GramE>but</span> are shifted to lower q in the neutron
-pattern.</p>
+<p class=MsoNormal>but are shifted to lower q in the neutron pattern.</p>
 
 <p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
@@ -2112 +2120 @@
 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
-Calibri;mso-bidi-theme-font:minor-latin'>. <span class=GramE>size(</span></span></b><b
-style='mso-bidi-font-weight:normal'><span style='font-family:Symbol;mso-bidi-font-family:
-Calibri;mso-bidi-theme-font:minor-latin'>m</span></b><b style='mso-bidi-font-weight:
+Calibri;mso-bidi-theme-font:minor-latin'>. size(</span></b><b style='mso-bidi-font-weight:
+normal'><span style='font-family:Symbol;mso-bidi-font-family:Calibri;
+mso-bidi-theme-font:minor-latin'>m</span></b><b style='mso-bidi-font-weight:
 normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
 minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;
@@ -2132 +2140 @@
 <p class=MsoNormal>The peak intensity differences in the neutron case are more
 apparent than in the x-ray case because all atoms contribute about equally to
-the neutron scattering, while the <span class=SpellE>Pb</span> atom dominates the
-x-ray pattern. On the other hand, the sample position in a Bragg-Brentano
+the neutron scattering, while the <span class=SpellE>Pb</span> atom dominates
+the x-ray pattern. On the other hand, the sample position in a Bragg-Brentano
 diffractometer is almost never properly located tangent to the focusing circle.
 So we’ll refine these things next.</p>
@@ -2239 +2247 @@
 normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
 minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;
-mso-bidi-theme-font:minor-latin'>Pan</span></b> <span class=GramE>button</span>
-and repositioned the reflection tick marks; they can be dragged anywhere with
-the mouse. The neutron pattern looks like</p>
+mso-bidi-theme-font:minor-latin'>Pan</span></b> button and repositioned the
+reflection tick marks; they can be dragged anywhere with the mouse. The neutron
+pattern looks like</p>
 
 <p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
@@ -2270 +2278 @@
 font-family:"Courier New";font-weight:normal'><span
 style='mso-spacerun:yes'> </span>Refinement time =<span
-style='mso-spacerun:yes'>   </span>23.557s,<span style='mso-spacerun:yes'>   
-</span>5.889s/cycle, for 4 cycles<o:p></o:p></span></h2>
-
-<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
-font-family:"Courier New";font-weight:normal'><span
-style='mso-spacerun:yes'> </span><span class=SpellE><span class=GramE>wR</span></span>
-=<span style='mso-spacerun:yes'>    </span>6.91%, chi**2 =<span
+style='mso-spacerun:yes'>   </span>23.557s,<span style='mso-spacerun:yes'>  
+</span><span style='mso-spacerun:yes'> </span>5.889s/cycle, for 4 cycles<o:p></o:p></span></h2>
+
+<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
+font-family:"Courier New";font-weight:normal'><span
+style='mso-spacerun:yes'> </span><span class=SpellE>wR</span> =<span
+style='mso-spacerun:yes'>    </span>6.91%, chi**2 =<span
 style='mso-spacerun:yes'>      </span>47803.1, reduced chi**2 =<span
 style='mso-spacerun:yes'>   </span>5.63<o:p></o:p></span></h2>
@@ -2307 +2315 @@
 
 <h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
-font-family:"Courier New";font-weight:normal'><span style='mso-spacerun:yes'> 
-</span><span class=GramE>values</span>:<span style='mso-spacerun:yes'>   
+font-family:"Courier New";font-weight:normal'><span
+style='mso-spacerun:yes'> </span><span
+style='mso-spacerun:yes'> </span>values:<span style='mso-spacerun:yes'>   
 </span>0.013905146<span style='mso-spacerun:yes'>    </span>0.034308990<span
 style='mso-spacerun:yes'>    </span>0.020642804<span
@@ -2333 +2342 @@
 style='mso-spacerun:yes'>           </span>a<span
 style='mso-spacerun:yes'>           </span>b<span
-style='mso-spacerun:yes'>           </span>c<span
-style='mso-spacerun:yes'>       </span>alpha<span
-style='mso-spacerun:yes'>        </span>beta<span
+style='mso-spacerun:yes'>        </span><span
+style='mso-spacerun:yes'>   </span>c<span style='mso-spacerun:yes'>      
+</span>alpha<span style='mso-spacerun:yes'>        </span>beta<span
 style='mso-spacerun:yes'>       </span>gamma<span
 style='mso-spacerun:yes'>      </span>Volume<o:p></o:p></span></h2>
@@ -2341 +2350 @@
 <h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
 font-family:"Courier New";font-weight:normal'><span style='mso-spacerun:yes'> 
-</span><span class=GramE>values</span>:<span style='mso-spacerun:yes'>   
-</span>8.480320<span style='mso-spacerun:yes'>    </span>5.398785<span
-style='mso-spacerun:yes'>    </span>6.960103<span style='mso-spacerun:yes'>    
-</span>90.0000<span style='mso-spacerun:yes'>     </span>90.0000<span
+</span>values:<span style='mso-spacerun:yes'>    </span>8.480320<span
+style='mso-spacerun:yes'>    </span>5.398785<span style='mso-spacerun:yes'>   
+</span>6.960103<span style='mso-spacerun:yes'>     </span>90.0000<span
 style='mso-spacerun:yes'>     </span>90.0000<span style='mso-spacerun:yes'>    
-</span>318.657<o:p></o:p></span></h2>
+</span>90.0000<span style='mso-spacerun:yes'>     </span>318.657<o:p></o:p></span></h2>
 
 <h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
@@ -2366 +2374 @@
 <h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
 font-family:"Courier New";font-weight:normal'><span style='mso-spacerun:yes'>  
-</span><span class=GramE>name</span><span style='mso-spacerun:yes'>     
-</span>x<span style='mso-spacerun:yes'>         </span>y<span
+</span>name<span style='mso-spacerun:yes'>      </span>x<span
+style='mso-spacerun:yes'>         </span>y<span
 style='mso-spacerun:yes'>         </span>z<span style='mso-spacerun:yes'>     
 </span><span class=SpellE>frac</span><span style='mso-spacerun:yes'>   </span><span
@@ -2386 +2394 @@
 <h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
 font-family:"Courier New";font-weight:normal'><span
-style='mso-spacerun:yes'> </span><span class=GramE>values</span>:<span
-style='mso-spacerun:yes'>   </span>0.18751<span style='mso-spacerun:yes'>  
-</span>0.25000<span style='mso-spacerun:yes'>   </span>0.16722<span
-style='mso-spacerun:yes'>   </span>1.000 0.02078<o:p></o:p></span></h2>
-
-<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
-font-family:"Courier New";font-weight:normal'><span
-style='mso-spacerun:yes'> </span><span class=GramE>sig</span><span
-style='mso-spacerun:yes'>   </span>:<span style='mso-spacerun:yes'>  
+style='mso-spacerun:yes'> </span>values:<span style='mso-spacerun:yes'> 
+</span><span style='mso-spacerun:yes'> </span>0.18751<span
+style='mso-spacerun:yes'>   </span>0.25000<span style='mso-spacerun:yes'>  
+</span>0.16722<span style='mso-spacerun:yes'>   </span>1.000 0.02078<o:p></o:p></span></h2>
+
+<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
+font-family:"Courier New";font-weight:normal'><span
+style='mso-spacerun:yes'> </span>sig <span class=GramE><span
+style='mso-spacerun:yes'>  </span>:</span><span style='mso-spacerun:yes'>  
 </span>0.00008<span style='mso-spacerun:yes'>             </span>0.00011<span
 style='mso-spacerun:yes'>         </span>0.00022<o:p></o:p></span></h2>
@@ -2405 +2413 @@
 <h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
 font-family:"Courier New";font-weight:normal'><span
-style='mso-spacerun:yes'> </span><span class=GramE>values</span>:<span
-style='mso-spacerun:yes'>   </span>0.06462<span style='mso-spacerun:yes'>  
-</span>0.25000<span style='mso-spacerun:yes'>   </span>0.68334<span
-style='mso-spacerun:yes'>   </span>1.000 0.00773<o:p></o:p></span></h2>
-
-<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
-font-family:"Courier New";font-weight:normal'><span
-style='mso-spacerun:yes'> </span><span class=GramE>sig</span><span
-style='mso-spacerun:yes'>   </span>:<span style='mso-spacerun:yes'>  
+style='mso-spacerun:yes'> </span>values:<span style='mso-spacerun:yes'>  
+</span>0.06462<span style='mso-spacerun:yes'>   </span>0.25000<span
+style='mso-spacerun:yes'>   </span>0.68334<span style='mso-spacerun:yes'>  
+</span>1.000 0.00773<o:p></o:p></span></h2>
+
+<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
+font-family:"Courier New";font-weight:normal'><span
+style='mso-spacerun:yes'> </span>sig <span class=GramE><span
+style='mso-spacerun:yes'>  </span>:</span><span style='mso-spacerun:yes'>  
 </span>0.00029<span style='mso-spacerun:yes'>             </span>0.00039<span
 style='mso-spacerun:yes'>         </span>0.00057<o:p></o:p></span></h2>
@@ -2424 +2432 @@
 <h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
 font-family:"Courier New";font-weight:normal'><span
-style='mso-spacerun:yes'> </span><span class=GramE>values</span>:<span
-style='mso-spacerun:yes'>  </span>-0.09299<span style='mso-spacerun:yes'>  
-</span>0.25000<span style='mso-spacerun:yes'>   </span>0.59540<span
-style='mso-spacerun:yes'>   </span>1.000 0.02549<o:p></o:p></span></h2>
-
-<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
-font-family:"Courier New";font-weight:normal'><span
-style='mso-spacerun:yes'> </span><span class=GramE>sig</span><span
-style='mso-spacerun:yes'>   </span>:<span style='mso-spacerun:yes'>  
+style='mso-spacerun:yes'> </span>values:<span style='mso-spacerun:yes'> 
+</span>-0.09299<span style='mso-spacerun:yes'>   </span>0.25000<span
+style='mso-spacerun:yes'>   </span>0.59540<span style='mso-spacerun:yes'>  
+</span>1.000 0.02549<o:p></o:p></span></h2>
+
+<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
+font-family:"Courier New";font-weight:normal'><span
+style='mso-spacerun:yes'> </span>sig <span class=GramE><span
+style='mso-spacerun:yes'>  </span>:</span><span style='mso-spacerun:yes'>  
 </span>0.00022<span style='mso-spacerun:yes'>             </span>0.00024<span
 style='mso-spacerun:yes'>         </span>0.00050<o:p></o:p></span></h2>
@@ -2443 +2451 @@
 <h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
 font-family:"Courier New";font-weight:normal'><span
-style='mso-spacerun:yes'> </span><span class=GramE>values</span>:<span
-style='mso-spacerun:yes'>   </span>0.19438<span style='mso-spacerun:yes'>  
-</span>0.25000<span style='mso-spacerun:yes'>   </span>0.54265<span
-style='mso-spacerun:yes'>   </span>1.000 0.01787<o:p></o:p></span></h2>
-
-<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
-font-family:"Courier New";font-weight:normal'><span
-style='mso-spacerun:yes'> </span><span class=GramE>sig</span><span
-style='mso-spacerun:yes'>   </span>:<span style='mso-spacerun:yes'>  
+style='mso-spacerun:yes'> </span>values:<span style='mso-spacerun:yes'>  
+</span>0.19438<span style='mso-spacerun:yes'>   </span>0.25000<span
+style='mso-spacerun:yes'>   </span>0.54265<span style='mso-spacerun:yes'>  
+</span>1.000 0.01787<o:p></o:p></span></h2>
+
+<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
+font-family:"Courier New";font-weight:normal'><span
+style='mso-spacerun:yes'> </span>sig <span class=GramE><span
+style='mso-spacerun:yes'>  </span>:</span><span style='mso-spacerun:yes'>  
 </span>0.00021<span style='mso-spacerun:yes'>             </span>0.00027<span
 style='mso-spacerun:yes'>         </span>0.00045<o:p></o:p></span></h2>
@@ -2462 +2470 @@
 <h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
 font-family:"Courier New";font-weight:normal'><span
-style='mso-spacerun:yes'> </span><span class=GramE>values</span>:<span
-style='mso-spacerun:yes'>   </span>0.08089<span style='mso-spacerun:yes'>  
-</span>0.02686<span style='mso-spacerun:yes'>   </span>0.80924<span
-style='mso-spacerun:yes'>   </span>1.000 0.01766<o:p></o:p></span></h2>
-
-<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
-font-family:"Courier New";font-weight:normal'><span
-style='mso-spacerun:yes'> </span><span class=GramE>sig</span><span
-style='mso-spacerun:yes'>   </span>:<span style='mso-spacerun:yes'>  
+style='mso-spacerun:yes'> </span>values:<span style='mso-spacerun:yes'>  
+</span>0.08089<span style='mso-spacerun:yes'>   </span>0.02686<span
+style='mso-spacerun:yes'>   </span>0.80924<span style='mso-spacerun:yes'>  
+</span>1.000 0.01766<o:p></o:p></span></h2>
+
+<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
+font-family:"Courier New";font-weight:normal'><span
+style='mso-spacerun:yes'> </span>sig <span class=GramE><span
+style='mso-spacerun:yes'>  </span>:</span><span style='mso-spacerun:yes'>  
 </span>0.00013<span style='mso-spacerun:yes'>   </span>0.00019<span
 style='mso-spacerun:yes'>   </span>0.00017<span
@@ -2480 +2488 @@
 <h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
 font-family:"Courier New";font-weight:normal'><span
-style='mso-spacerun:yes'> </span>Phase:<span style='mso-spacerun:yes'>  </span><span
-class=GramE>PbSO4<span style='mso-spacerun:yes'>  </span>in</span>
+style='mso-spacerun:yes'> </span>Phase:<span style='mso-spacerun:yes'> 
+</span>PbSO<span class=GramE>4<span style='mso-spacerun:yes'>  </span>in</span>
 histogram:<span style='mso-spacerun:yes'>  </span>PWDR PBSO4.CWN Bank 1<o:p></o:p></span></h2>
 
@@ -2519 +2527 @@
 <h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
 font-family:"Courier New";font-weight:normal'><span
-style='mso-spacerun:yes'> </span><span class=GramE>sig</span><span
-style='mso-spacerun:yes'>   </span>:<span style='mso-spacerun:yes'>  
-</span>4.895e-07<span style='mso-spacerun:yes'>   </span>1.236e-06<span
+style='mso-spacerun:yes'> </span>sig <span class=GramE><span
+style='mso-spacerun:yes'>  </span>:</span><span style='mso-spacerun:yes'>  
+</span>4.895e-07 <span style='mso-spacerun:yes'>  </span>1.236e-06<span
 style='mso-spacerun:yes'>   </span>7.712e-07<o:p></o:p></span></h2>
 
@@ -2529 +2537 @@
 <h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
 font-family:"Courier New";font-weight:normal'><span
-style='mso-spacerun:yes'> </span>Phase:<span style='mso-spacerun:yes'>  </span><span
-class=GramE>PbSO4<span style='mso-spacerun:yes'>  </span>in</span>
+style='mso-spacerun:yes'> </span>Phase:<span style='mso-spacerun:yes'> 
+</span>PbSO<span class=GramE>4<span style='mso-spacerun:yes'>  </span>in</span>
 histogram:<span style='mso-spacerun:yes'>  </span>PWDR PBSO4.XRA Bank 1<o:p></o:p></span></h2>
 
@@ -2538 +2546 @@
 <h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
 font-family:"Courier New";font-weight:normal'><span
-style='mso-spacerun:yes'> </span>Final refinement RF, RF^2 = 4.48%, 8.32% on
-384 reflections<o:p></o:p></span></h2>
+style='mso-spacerun:yes'> </span>Final refinement RF, RF^2 = 4.48%, 8.32% on 384
+reflections<o:p></o:p></span></h2>
 
 <h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
@@ -2552 +2560 @@
 style='mso-spacerun:yes'> </span>Size model:<span style='mso-spacerun:yes'>    
 </span>isotropic equatorial:<span style='mso-spacerun:yes'>     </span>0.24383,
-sig:<span style='mso-spacerun:yes'>  </span>0.1755 LG mix <span class=SpellE><span
-class=GramE>coeff</span></span><span class=GramE>.:</span><span
+sig:<span style='mso-spacerun:yes'>  </span>0.1755 LG mix <span class=SpellE>coeff</span>.:<span
 style='mso-spacerun:yes'>      </span>1.0000<o:p></o:p></span></h2>
 
@@ -2563 +2570 @@
 style='mso-spacerun:yes'> </span><span class=SpellE>Mustrain</span> model:
 isotropic equatorial:<span style='mso-spacerun:yes'>      </span>1753.9,
-sig:<span style='mso-spacerun:yes'>    </span>80.6 LG mix <span class=SpellE><span
-class=GramE>coeff</span></span><span class=GramE>.:</span><span
+sig:<span style='mso-spacerun:yes'>    </span>80.6 LG mix <span class=SpellE>coeff</span>.:<span
 style='mso-spacerun:yes'>      </span>1.0000<o:p></o:p></span></h2>
 
@@ -2616 +2622 @@
 <h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
 font-family:"Courier New";font-weight:normal'><span
-style='mso-spacerun:yes'> </span><span class=GramE>values</span>:<span
-style='mso-spacerun:yes'>     </span>9063.9562<span
+style='mso-spacerun:yes'> </span>values:<span style='mso-spacerun:yes'>    
+</span>9063.9562<span style='mso-spacerun:yes'>        </span>0.0000<span
 style='mso-spacerun:yes'>        </span>0.0000<span
-style='mso-spacerun:yes'>        </span>0.0000<span
-style='mso-spacerun:yes'>        </span>0.0000<o:p></o:p></span></h2>
-
-<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
-font-family:"Courier New";font-weight:normal'><span
-style='mso-spacerun:yes'> </span><span class=GramE>sig</span><span
-style='mso-spacerun:yes'>   </span>:<span style='mso-spacerun:yes'>      
-</span>31.4611<span style='mso-spacerun:yes'>             </span><span
-style='mso-spacerun:yes'>                             </span><o:p></o:p></span></h2>
+style='mso-spacerun:yes'>    </span><span
+style='mso-spacerun:yes'>    </span>0.0000<o:p></o:p></span></h2>
+
+<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
+font-family:"Courier New";font-weight:normal'><span
+style='mso-spacerun:yes'> </span>sig <span class=GramE><span
+style='mso-spacerun:yes'>  </span>:</span><span style='mso-spacerun:yes'>      
+</span>31.4611<span
+style='mso-spacerun:yes'>                                          </span><o:p></o:p></span></h2>
 
 <h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
@@ -2657 +2663 @@
 <h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
 font-family:"Courier New";font-weight:normal'><span
-style='mso-spacerun:yes'> </span><span class=GramE>sig</span><span
-style='mso-spacerun:yes'>   </span>:<span style='mso-spacerun:yes'>      
-</span><span
-style='mso-spacerun:yes'>                                 </span>5.698494<span
-style='mso-spacerun:yes'>   </span>13.206780<span style='mso-spacerun:yes'>   
-</span>6.946070<span style='mso-spacerun:yes'>            </span><o:p></o:p></span></h2>
+style='mso-spacerun:yes'> </span>sig <span class=GramE><span
+style='mso-spacerun:yes'>  </span>:</span><span
+style='mso-spacerun:yes'>                                       
+</span>5.698494<span style='mso-spacerun:yes'>   </span>13.206780<span
+style='mso-spacerun:yes'>    </span>6.946070<span
+style='mso-spacerun:yes'>            </span><o:p></o:p></span></h2>
 
 <h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
@@ -2685 +2691 @@
 <h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
 font-family:"Courier New";font-weight:normal'><span
-style='mso-spacerun:yes'> </span><span class=GramE>sig</span><span
-style='mso-spacerun:yes'>   </span>:<span
+style='mso-spacerun:yes'> </span>sig <span class=GramE><span
+style='mso-spacerun:yes'>  </span>:</span><span
 style='mso-spacerun:yes'>                </span>0.001048<o:p></o:p></span></h2>
 
@@ -2705 +2711 @@
 <h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
 font-family:"Courier New";font-weight:normal'><span
-style='mso-spacerun:yes'> </span><span class=GramE>sig</span><span
-style='mso-spacerun:yes'>   </span>:<span style='mso-spacerun:yes'>    
+style='mso-spacerun:yes'> </span>sig <span class=GramE><span
+style='mso-spacerun:yes'>  </span>:</span><span style='mso-spacerun:yes'>    
 </span>0.4873<span style='mso-spacerun:yes'>    </span>0.7957<span
 style='mso-spacerun:yes'>     </span>1.272<o:p></o:p></span></h2>
@@ -2765 +2771 @@
 <h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
 font-family:"Courier New";font-weight:normal'><span
-style='mso-spacerun:yes'> </span><span class=GramE>values</span>:<span
-style='mso-spacerun:yes'>       </span>10.1375<span
-style='mso-spacerun:yes'>       </span>74.6109<span
+style='mso-spacerun:yes'> </span>values:<span style='mso-spacerun:yes'>      
+</span>10.1375<span style='mso-spacerun:yes'>       </span>74.6109<span
 style='mso-spacerun:yes'>        </span>0.0000<span
 style='mso-spacerun:yes'>        </span>0.0000<span
@@ -2774 +2779 @@
 <h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
 font-family:"Courier New";font-weight:normal'><span
-style='mso-spacerun:yes'> </span><span class=GramE>sig</span><span
-style='mso-spacerun:yes'>   </span>:<span style='mso-spacerun:yes'>       
-</span>0.0318<span style='mso-spacerun:yes'>        </span>0.6693<span
-style='mso-spacerun:yes'>   </span><span
-style='mso-spacerun:yes'>                                       </span><o:p></o:p></span></h2>
+style='mso-spacerun:yes'> </span>sig <span class=GramE><span
+style='mso-spacerun:yes'>  </span>:</span><span style='mso-spacerun:yes'>   
+</span><span style='mso-spacerun:yes'>    </span>0.0318<span
+style='mso-spacerun:yes'>        </span>0.6693<span
+style='mso-spacerun:yes'>                                          </span><o:p></o:p></span></h2>
 
 <h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
@@ -2803 +2808 @@
 <h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
 font-family:"Courier New";font-weight:normal'><span
-style='mso-spacerun:yes'> </span><span class=GramE>sig</span><span
-style='mso-spacerun:yes'>   </span>:<span
-style='mso-spacerun:yes'>                                       
-</span>0.813447<o:p></o:p></span></h2>
+style='mso-spacerun:yes'> </span>sig <span class=GramE><span
+style='mso-spacerun:yes'>  </span>:</span><span
+style='mso-spacerun:yes'>                                        </span>0.813447<o:p></o:p></span></h2>
 
 <h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
@@ -2834 +2838 @@
 <h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
 font-family:"Courier New";font-weight:normal'><span
-style='mso-spacerun:yes'> </span><span class=GramE>sig</span><span
-style='mso-spacerun:yes'>   </span>:<span style='mso-spacerun:yes'>   
+style='mso-spacerun:yes'> </span>sig <span class=GramE><span
+style='mso-spacerun:yes'>  </span>:</span><span style='mso-spacerun:yes'>   
 </span>1.520339<span style='mso-spacerun:yes'>    </span>0.579480<span
 style='mso-spacerun:yes'>                                    </span><o:p></o:p></span></h2>
@@ -2849 +2853 @@
 <h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
 font-family:"Courier New";font-weight:normal'><span
-style='mso-spacerun:yes'> </span><span class=GramE>value :</span> <span
-style='mso-spacerun:yes'>     </span>118.1<span style='mso-spacerun:yes'>     
+style='mso-spacerun:yes'> </span><span class=GramE>value :</span><span
+style='mso-spacerun:yes'>      </span>118.1<span style='mso-spacerun:yes'>     
 </span>75.7<span style='mso-spacerun:yes'>     </span>59.92<o:p></o:p></span></h2>
 
 <h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
 font-family:"Courier New";font-weight:normal'><span
-style='mso-spacerun:yes'> </span><span class=GramE>sig</span><span
-style='mso-spacerun:yes'>   </span>:<span style='mso-spacerun:yes'>    
+style='mso-spacerun:yes'> </span>sig <span class=GramE><span
+style='mso-spacerun:yes'>  </span>:</span><span style='mso-spacerun:yes'>    
 </span>0.9865<span style='mso-spacerun:yes'>    </span>0.9919<span
 style='mso-spacerun:yes'>     </span>1.618<o:p></o:p></span></h2>
@@ -2939 +2943 @@
 <p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
 
-<p class=MsoListParagraphCxSpMiddle><span class=GramE>and</span> the plot shows
-the structure (4 atoms) and a green dot which is the highest density point in
-the map. NB: it might be hidden underneath at atom.</p>
+<p class=MsoListParagraphCxSpMiddle>and the plot shows the structure (4 atoms)
+and a green dot which is the highest density point in the map. NB: it might be
+hidden underneath at atom.</p>
 
 <p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l0 level1 lfo6'><![if !supportLists]><span
@@ -2962 +2966 @@
 
 <p class=MsoListParagraphCxSpMiddle>You can lower the contour level and then
-rotate the drawing around (hold down left mouse button or the mouse wheel) to see
-the neutron scattering density. It helps to reduce the van der Waals scale to
-see the density underneath the atoms. You can also slide the structure (hold
+rotate the drawing around (hold down left mouse button or the mouse wheel) to
+see the neutron scattering density. It helps to reduce the van der Waals scale
+to see the density underneath the atoms. You can also slide the structure (hold
 down right mouse button) to put it where the density is drawn and turning the
 mouse wheel controls the camera distance (e.g. zoom).</p>