Changeset 3050


Ignore:
Timestamp:
Sep 6, 2017 2:39:45 PM (4 years ago)
Author:
vondreele
Message:

update to 2 frame version

Location:
Tutorials/CWCombined
Files:
27 added
13 deleted
2 edited

Legend:

Unmodified
Added
Removed
  • Tutorials/CWCombined/Combined refinement.htm

    r2387 r3050  
    2222 <o:DocumentProperties>
    2323  <o:Author>Von Dreele</o:Author>
    24   <o:LastAuthor>Von Dreele</o:LastAuthor>
    25   <o:Revision>11</o:Revision>
    26   <o:TotalTime>1574</o:TotalTime>
     24  <o:LastAuthor>vondreele</o:LastAuthor>
     25  <o:Revision>12</o:Revision>
     26  <o:TotalTime>1732</o:TotalTime>
    2727  <o:Created>2012-05-10T13:32:00Z</o:Created>
    28   <o:LastSaved>2016-07-28T18:39:00Z</o:LastSaved>
    29   <o:Pages>1</o:Pages>
    30   <o:Words>2471</o:Words>
    31   <o:Characters>14087</o:Characters>
     28  <o:LastSaved>2017-09-06T19:38:00Z</o:LastSaved>
     29  <o:Pages>15</o:Pages>
     30  <o:Words>2559</o:Words>
     31  <o:Characters>14591</o:Characters>
    3232  <o:Company>Argonne National Laboratory</o:Company>
    33   <o:Lines>117</o:Lines>
    34   <o:Paragraphs>33</o:Paragraphs>
    35   <o:CharactersWithSpaces>16525</o:CharactersWithSpaces>
     33  <o:Lines>121</o:Lines>
     34  <o:Paragraphs>34</o:Paragraphs>
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    3636  <o:Version>16.00</o:Version>
    3737 </o:DocumentProperties>
     
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    15571559<p class=MsoNormal>In this training exercise you will refine the structure of
    15581560lead <span class=SpellE>sulphate</span> using both constant wavelength X-ray
    1559 and neutron data. The problem here is that the two experiments were done at different
    1560 temperatures (X-ray at room temperature &amp; neutron at low temperature) so
    1561 the patterns don’t correspond to the same lattice parameters. The structure is
    1562 orthorhombic with five different atomic sites. The exercise will finish with
    1563 the generation of the two Fourier maps and you can then see the effects the
    1564 different neutron scattering lengths and x-ray scattering factors have on the
    1565 maps. The neutron data was taken on the D1a powder diffractometer at the ILL,
    1566 Grenoble, France using 1.909Å wavelength neutrons, while the x-ray data was
    1567 taken on a standard laboratory Bragg-Brentano diffractometer with Cu K<span
    1568 style='font-family:Symbol'>a</span> radiation.</p>
     1561and neutron data. The problem here is that the two experiments were done at
     1562different temperatures (X-ray at room temperature &amp; neutron at low
     1563temperature) so the patterns don’t correspond to the same lattice parameters.
     1564The structure is orthorhombic with five different atomic sites. The exercise
     1565will finish with the generation of the two Fourier maps and you can then see
     1566the effects the different neutron scattering lengths and x-ray scattering
     1567factors have on the maps. The neutron data was taken on the D1a powder
     1568diffractometer at the ILL, Grenoble, France using 1.909Å wavelength neutrons, while
     1569the x-ray data was taken on a standard laboratory Bragg-Brentano diffractometer
     1570with Cu K<span style='font-family:Symbol'>a</span> radiation.</p>
    15691571
    15701572<p class=MsoNormal>We recommend that you do the two exercises <strong><span
     
    15861588style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Use
    15871589the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    1588 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
    1589 Calibri;mso-bidi-theme-font:minor-latin'>Import/Powder Data/from GSAS powder
    1590 data file</span></b> menu item to read the first data file into GSAS-II. This
    1591 read option is set to read any of the powder data formats defined for GSAS
    1592 (angles in <span class=SpellE>centidegrees</span>). Other submenu items will
    1593 read the <span class=SpellE><b style='mso-bidi-font-weight:normal'><span
    1594 style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    1595 mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
    1596 minor-latin'>cif</span></b></span> format or the <span class=SpellE><b
    1597 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    1598 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
    1599 Calibri;mso-bidi-theme-font:minor-latin'>xye</span></b></span> format (angles
    1600 in degrees) used by <span class=SpellE>Topas</span>, etc.<span
     1590mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
     1591minor-latin'>Import/Powder Data/from GSAS powder data file</span></b> menu item
     1592to read the first data file into GSAS-II. This read option is set to read any
     1593of the powder data formats defined for GSAS (angles in <span class=SpellE>centidegrees</span>).
     1594Other submenu items will read the <span class=SpellE><b style='mso-bidi-font-weight:
     1595normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
     1596minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>cif</span></b></span>
     1597format or the <span class=SpellE><b style='mso-bidi-font-weight:normal'><span
     1598style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
     1599mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>xye</span></b></span>
     1600format (angles in degrees) used by <span class=SpellE>Topas</span>, etc.<span
    16011601style='mso-spacerun:yes'>  </span>Change the file directory to <span
    16021602class=SpellE><b style='mso-bidi-font-weight:normal'><span style='font-family:
    16031603"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
    1604 minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin'>CWCombined</span></b></span><b
     1604minor-latin;mso-bidi-theme-font:minor-latin'>CWCombined</span></b></span><b
    16051605style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    1606 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
    1607 Calibri;mso-bidi-theme-font:minor-latin'>/data</span></b><span
    1608 style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    1609 mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
     1606mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
     1607minor-latin'>/data</span></b><span style='font-family:"Calibri",sans-serif;
     1608mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
    16101609minor-latin'> to find the file; you will need to change the file type to <b
    1611 style='mso-bidi-font-weight:normal'>All files (<span class=GramE>*.*</span>)</b>
    1612 to find the desired file.</span></p>
     1610style='mso-bidi-font-weight:normal'>All files (*.*)</b> to find the desired
     1611file.</span></p>
    16131612
    16141613<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l2 level1 lfo2'><![if !supportLists]><span
     
    16161615style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Select
    16171616the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    1618 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
    1619 Calibri;mso-bidi-theme-font:minor-latin'>PBSO4.CWN</span></b><span
    1620 style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    1621 mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
     1617mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
     1618minor-latin'>PBSO4.CWN</span></b><span style='font-family:"Calibri",sans-serif;
     1619mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
    16221620minor-latin'> data</span> file in the file dialog and press <b
    16231621style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    1624 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
    1625 Calibri;mso-bidi-theme-font:minor-latin'>Open</span></b>. There will be a
    1626 Dialog box asking <b style='mso-bidi-font-weight:normal'><span
    1627 style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    1628 mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
    1629 minor-latin'>Is this the file you want?</span></b> Press <b style='mso-bidi-font-weight:
    1630 normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
    1631 minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;
    1632 mso-bidi-theme-font:minor-latin'>Yes</span></b> button to proceed.</p>
     1622mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
     1623minor-latin'>Open</span></b>. There will be a Dialog box asking <b
     1624style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
     1625mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
     1626minor-latin'>Is this the file you want?</span></b> Press <span class=GramE><b
     1627style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
     1628mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
     1629minor-latin'>Yes</span></b></span> button to proceed. NB: don’t be tempted to
     1630also read in the PBSO4.XRA file at the same time; GSAS-II will apply the same
     1631instrument parameter file (next step) to both!</p>
    16331632
    16341633<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l2 level1 lfo2'><![if !supportLists]><span
     
    16361635style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Select
    16371636the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    1638 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
    1639 Calibri;mso-bidi-theme-font:minor-latin'>inst_d1a.prm</span></b> instrument
    1640 parameter file in the second dialog and press <b style='mso-bidi-font-weight:
    1641 normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
    1642 minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;
    1643 mso-bidi-theme-font:minor-latin'>Open</span></b>. The plot will show the
    1644 neutron powder data.</p>
     1637mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
     1638minor-latin'>inst_d1a.prm</span></b> instrument parameter file in the second
     1639dialog and press <b style='mso-bidi-font-weight:normal'><span style='font-family:
     1640"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
     1641minor-latin;mso-bidi-theme-font:minor-latin'>Open</span></b>. The plot will
     1642show the neutron powder data.</p>
    16451643
    16461644<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l2 level1 lfo2'><![if !supportLists]><span
     
    16481646style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Again
    16491647use <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    1650 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
    1651 Calibri;mso-bidi-theme-font:minor-latin'>Import/Powder Data/from GSAS powder
    1652 data file</span></b> menu item to read the second data file into GSAS-II; <span
    1653 style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    1654 mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
     1648mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
     1649minor-latin'>Import/Powder Data/from GSAS powder data file</span></b> menu item
     1650to read the second data file into GSAS-II; <span style='font-family:"Calibri",sans-serif;
     1651mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
    16551652minor-latin'>; you will need to change the file type to <b style='mso-bidi-font-weight:
    16561653normal'>All files (*.*)</b> to find the desired file.</span></p>
     
    16601657style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Select
    16611658the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    1662 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
    1663 Calibri;mso-bidi-theme-font:minor-latin'>PBSO4.XRA</span></b><span
    1664 style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    1665 mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
     1659mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
     1660minor-latin'>PBSO4.XRA</span></b><span style='font-family:"Calibri",sans-serif;
     1661mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
    16661662minor-latin'> data</span> file in the file dialog and press <b
    16671663style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    1668 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
    1669 Calibri;mso-bidi-theme-font:minor-latin'>Open</span></b>. There will be a
    1670 Dialog box asking <b style='mso-bidi-font-weight:normal'><span
    1671 style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    1672 mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
     1664mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
     1665minor-latin'>Open</span></b>. There will be a Dialog box asking <b
     1666style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
     1667mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
    16731668minor-latin'>Is this the file you want?</span></b> Press <b style='mso-bidi-font-weight:
    16741669normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
    1675 minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;
    1676 mso-bidi-theme-font:minor-latin'>Yes</span></b> button to proceed.</p>
     1670minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Yes</span></b>
     1671button to proceed.</p>
    16771672
    16781673<p class=MsoListParagraphCxSpLast style='text-indent:-.25in;mso-list:l2 level1 lfo2'><![if !supportLists]><span
     
    16801675style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Select
    16811676the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    1682 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
    1683 Calibri;mso-bidi-theme-font:minor-latin'>INST_XRY.PRM</span></b> instrument
    1684 parameter file in the second dialog and press <b style='mso-bidi-font-weight:
    1685 normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
    1686 minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;
    1687 mso-bidi-theme-font:minor-latin'>Open</span></b>. On the plot press the m key;
    1688 the plot will show both data sets; the x-ray one as green ‘<b style='mso-bidi-font-weight:
    1689 normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
    1690 minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;
    1691 mso-bidi-theme-font:minor-latin'>+</span></b>’ marks and the neutron one as a
    1692 blue curve.</p>
     1677mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
     1678minor-latin'>INST_XRY.PRM</span></b> instrument parameter file in the second
     1679dialog and press <b style='mso-bidi-font-weight:normal'><span style='font-family:
     1680"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
     1681minor-latin;mso-bidi-theme-font:minor-latin'>Open</span></b>. On the plot press
     1682the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
     1683mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
     1684minor-latin'>m</span></b> key; the plot will show both data sets; the x-ray one
     1685as blue ‘<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
     1686mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
     1687minor-latin'>+</span></b>’ marks and the neutron one as a blue curve.</p>
    16931688
    16941689<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shapetype
     
    17121707 <v:path o:extrusionok="f" gradientshapeok="t" o:connecttype="rect"/>
    17131708 <o:lock v:ext="edit" aspectratio="t"/>
    1714 </v:shapetype><v:shape id="Picture_x0020_14" o:spid="_x0000_i1037" type="#_x0000_t75"
    1715  style='width:525pt;height:450pt;visibility:visible;mso-wrap-style:square'>
    1716  <v:imagedata src="Combined%20refinement_files/image001.png" o:title=""/>
    1717 </v:shape><![endif]--><![if !vml]><img width=700 height=600
    1718 src="Combined%20refinement_files/image001.png" v:shapes="Picture_x0020_14"><![endif]></span></p>
     1709</v:shapetype><v:shape id="Picture_x0020_14" o:spid="_x0000_i1038" type="#_x0000_t75"
     1710 style='width:468pt;height:401.25pt;visibility:visible;mso-wrap-style:square'>
     1711 <v:imagedata src="Combined%20refinement_files/image014.png" o:title=""/>
     1712</v:shape><![endif]--><![if !vml]><img width=624 height=535
     1713src="Combined%20refinement_files/image015.png" v:shapes="Picture_x0020_14"><![endif]></span></p>
    17191714
    17201715<p class=MsoNormal>If you set the focus on the plot (press a mouse button with
    17211716the cursor in the plot frame) and then press ‘<b style='mso-bidi-font-weight:
    17221717normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
    1723 minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;
    1724 mso-bidi-theme-font:minor-latin'>q</span></b>’, the plot will be redrawn with
    1725 q(=2<span style='font-family:Symbol'>p</span>/d) as the x-axis putting both
    1726 data sets on the same scale for easier comparison.</p>
     1718minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>q</span></b>’,
     1719the plot will be redrawn with q(=2<span style='font-family:Symbol'>p</span>/d)
     1720as the x-axis putting both data sets on the same scale for easier comparison.</p>
    17271721
    17281722<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    1729  id="Picture_x0020_15" o:spid="_x0000_i1036" type="#_x0000_t75" style='width:525pt;
    1730  height:450pt;visibility:visible;mso-wrap-style:square'>
    1731  <v:imagedata src="Combined%20refinement_files/image002.png" o:title=""/>
    1732 </v:shape><![endif]--><![if !vml]><img width=700 height=600
    1733 src="Combined%20refinement_files/image002.png" v:shapes="Picture_x0020_15"><![endif]></span></p>
     1723 id="Picture_x0020_15" o:spid="_x0000_i1037" type="#_x0000_t75" style='width:468pt;
     1724 height:401.25pt;visibility:visible;mso-wrap-style:square'>
     1725 <v:imagedata src="Combined%20refinement_files/image016.png" o:title=""/>
     1726</v:shape><![endif]--><![if !vml]><img width=624 height=535
     1727src="Combined%20refinement_files/image017.png" v:shapes="Picture_x0020_15"><![endif]></span></p>
    17341728
    17351729<p class=MsoNormal>The <b style='mso-bidi-font-weight:normal'><span
    17361730style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    1737 mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
    1738 minor-latin'>GSAS-II data tree</span></b> now has two sets of <b
    1739 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    1740 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
    1741 Calibri;mso-bidi-theme-font:minor-latin'>PWDR</span></b> entries; they can be
    1742 distinguished by their different data set names. I’ve expanded the window so
    1743 the entire data tree is shown here.</p>
     1731mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>GSAS-II data
     1732tree</span></b> now has two sets of <b style='mso-bidi-font-weight:normal'><span
     1733style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
     1734mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>PWDR</span></b>
     1735entries; they can be distinguished by their different data set names. I’ve
     1736expanded the window so the entire data tree is shown here.</p>
    17441737
    17451738<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    1746  id="Picture_x0020_16" o:spid="_x0000_i1035" type="#_x0000_t75" style='width:300pt;
    1747  height:434.25pt;visibility:visible;mso-wrap-style:square'>
    1748  <v:imagedata src="Combined%20refinement_files/image003.png" o:title=""/>
    1749 </v:shape><![endif]--><![if !vml]><img width=400 height=579
    1750 src="Combined%20refinement_files/image003.png" v:shapes="Picture_x0020_16"><![endif]></span></p>
     1739 id="Picture_x0020_16" o:spid="_x0000_i1036" type="#_x0000_t75" style='width:312pt;
     1740 height:445.5pt;visibility:visible;mso-wrap-style:square'>
     1741 <v:imagedata src="Combined%20refinement_files/image018.png" o:title=""/>
     1742</v:shape><![endif]--><![if !vml]><img width=416 height=594
     1743src="Combined%20refinement_files/image018.png" v:shapes="Picture_x0020_16"><![endif]></span></p>
    17511744
    17521745<h2>Step 2. Enter the phase information for PbSO<sub>4</sub></h2>
     
    175717503, p 46). The space group is <b style='mso-bidi-font-weight:normal'><span
    17581751style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    1759 mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
    1760 minor-latin'>P n m a</span></b> (don’t forget the spaces between the axial
    1761 fields) with a = <b style='mso-bidi-font-weight:normal'><span style='font-family:
    1762 "Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
    1763 minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin'>8.480</span></b>,
    1764 b = <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    1765 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
    1766 Calibri;mso-bidi-theme-font:minor-latin'>5.398</span></b> and c = <b
     1752mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>P n m a</span></b>
     1753(don’t forget the spaces between the axial fields) with a = <b
    17671754style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    1768 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
    1769 Calibri;mso-bidi-theme-font:minor-latin'>6.958</span></b>. The coordinates
    1770 given by <span class=SpellE>Wycoff</span> are</p>
     1755mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
     1756minor-latin'>8.480</span></b>, b = <b style='mso-bidi-font-weight:normal'><span
     1757style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
     1758mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>5.398</span></b>
     1759and c = <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
     1760mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
     1761minor-latin'>6.958</span></b>. The coordinates given by <span class=SpellE>Wycoff</span>
     1762are</p>
    17711763
    17721764<table class=MsoTableGrid border=1 cellspacing=0 cellpadding=0
     
    19231915<p class=MsoNormal>Begin by selecting <b style='mso-bidi-font-weight:normal'><span
    19241916style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    1925 mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
    1926 minor-latin'>Data/Add phase</span></b> in the <b style='mso-bidi-font-weight:
     1917mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Data/Add new phase</span></b>
     1918in the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
     1919mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
     1920minor-latin'>GSAS-II data tree</span></b> menu, use <b style='mso-bidi-font-weight:
    19271921normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
    1928 minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;
    1929 mso-bidi-theme-font:minor-latin'>GSAS-II data tree</span></b> menu, use <b
     1922minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>PbSO4</span></b>
     1923for the phase name and then fill in the space group and lattice parameters in
     1924the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
     1925mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
     1926minor-latin'>General</span></b> tab of the <b style='mso-bidi-font-weight:normal'><span
     1927style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
     1928mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Phase data
     1929for PbSO4</span></b> window. When done, you should have</p>
     1930
     1931<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
     1932 id="Picture_x0020_17" o:spid="_x0000_i1035" type="#_x0000_t75" style='width:468pt;
     1933 height:272.25pt;visibility:visible;mso-wrap-style:square'>
     1934 <v:imagedata src="Combined%20refinement_files/image019.png" o:title=""/>
     1935</v:shape><![endif]--><![if !vml]><img width=624 height=363
     1936src="Combined%20refinement_files/image020.png" v:shapes="Picture_x0020_17"><![endif]></span></p>
     1937
     1938<p class=MsoNormal>Next select the <b style='mso-bidi-font-weight:normal'><span
     1939style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
     1940mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Atoms</span></b>
     1941tab, select <b style='mso-bidi-font-weight:normal'><span style='font-family:
     1942"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
     1943minor-latin;mso-bidi-theme-font:minor-latin'>Edit Atoms/Append</span></b> <b
    19301944style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    1931 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
    1932 Calibri;mso-bidi-theme-font:minor-latin'>PbSO4</span></b> for the phase name
    1933 and then fill in the space group and lattice parameters in the <b
    1934 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    1935 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
    1936 Calibri;mso-bidi-theme-font:minor-latin'>General</span></b> tab of the <b
    1937 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    1938 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
    1939 Calibri;mso-bidi-theme-font:minor-latin'>Phase data for PbSO4</span></b>
    1940 window. When done, you should have</p>
    1941 
    1942 <p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    1943  id="Picture_x0020_17" o:spid="_x0000_i1034" type="#_x0000_t75" style='width:487.5pt;
    1944  height:375pt;visibility:visible;mso-wrap-style:square'>
    1945  <v:imagedata src="Combined%20refinement_files/image004.png" o:title=""/>
    1946 </v:shape><![endif]--><![if !vml]><img width=650 height=500
    1947 src="Combined%20refinement_files/image004.png" v:shapes="Picture_x0020_17"><![endif]></span></p>
    1948 
    1949 <p class=MsoNormal>Next select the <b style='mso-bidi-font-weight:normal'><span
    1950 style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    1951 mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
    1952 minor-latin'>Atoms</span></b> tab, select <b style='mso-bidi-font-weight:normal'><span
    1953 style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    1954 mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
    1955 minor-latin'>Edit/Append</span></b> atom 5 times to fill in sufficient blank
    1956 atoms for this structure. Then fill in the atom <b style='mso-bidi-font-weight:
    1957 normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
    1958 minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;
    1959 mso-bidi-theme-font:minor-latin'>Type</span></b> and <b style='mso-bidi-font-weight:
    1960 normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
    1961 minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;
    1962 mso-bidi-theme-font:minor-latin'>xyz</span></b> positions. When done, you
    1963 should have</p>
     1945mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
     1946minor-latin'>atom</span></b> 5 times to fill in sufficient blank atoms for this
     1947structure. Then fill in the atom <b style='mso-bidi-font-weight:normal'><span
     1948style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
     1949mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Type</span></b>
     1950and <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
     1951mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
     1952minor-latin'>xyz</span></b> positions. When done, you should have</p>
    19641953
    19651954<p class=MsoNormal><span style='mso-spacerun:yes'> </span><span
    19661955style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_18"
    1967  o:spid="_x0000_i1033" type="#_x0000_t75" style='width:525pt;height:225pt;
     1956 o:spid="_x0000_i1034" type="#_x0000_t75" style='width:468pt;height:187.5pt;
    19681957 visibility:visible;mso-wrap-style:square'>
    1969  <v:imagedata src="Combined%20refinement_files/image005.png" o:title=""/>
    1970 </v:shape><![endif]--><![if !vml]><img width=700 height=300
    1971 src="Combined%20refinement_files/image005.png" v:shapes="Picture_x0020_18"><![endif]></span></p>
     1958 <v:imagedata src="Combined%20refinement_files/image021.png" o:title=""/>
     1959</v:shape><![endif]--><![if !vml]><img width=624 height=250
     1960src="Combined%20refinement_files/image022.png" v:shapes="Picture_x0020_18"><![endif]></span></p>
    19721961
    19731962<h2>Step 3. Add data to the phase</h2>
    19741963
    1975 <p class=MsoNormal>Next you have to select the powder patterns to be used for
    1976 the PbSO<sub>4</sub> phase. To start select the <b style='mso-bidi-font-weight:
     1964<p class=MsoNormal>Next you have to select the powder patterns to be used for the
     1965PbSO<sub>4</sub> phase. To start select the <b style='mso-bidi-font-weight:
    19771966normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
    1978 minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;
    1979 mso-bidi-theme-font:minor-latin'>Data</span></b> tab of the <b
     1967minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Data</span></b>
     1968tab of the <b style='mso-bidi-font-weight:normal'><span style='font-family:
     1969"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
     1970minor-latin;mso-bidi-theme-font:minor-latin'>Phase data for PbSO4</span></b>
     1971window. Then select the <b style='mso-bidi-font-weight:normal'><span
     1972style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
     1973mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Edit Phase/Add
     1974powder histograms</span></b> menu item; select <span class=SpellE><b
    19801975style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    1981 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
    1982 Calibri;mso-bidi-theme-font:minor-latin'>Phase data for PbSO4</span></b>
    1983 window. Then select the <b style='mso-bidi-font-weight:normal'><span
    1984 style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    1985 mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
    1986 minor-latin'>Edit/Add powder histograms</span></b> menu item; select <b
     1976mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
     1977minor-latin'>SetAll</span></b></span> to include both patterns and press <b
    19871978style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    1988 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
    1989 Calibri;mso-bidi-theme-font:minor-latin'>All PWDR</span></b> to include both
    1990 patterns and press <b style='mso-bidi-font-weight:normal'><span
    1991 style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    1992 mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
     1979mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
    19931980minor-latin'>OK</span></b>. The <b style='mso-bidi-font-weight:normal'><span
    19941981style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    1995 mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
    1996 minor-latin'>Phase data for PBSO4</span></b> window will list both patterns </p>
     1982mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Phase data
     1983for PBSO4</span></b> window will list both patterns </p>
    19971984
    19981985<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    1999  id="Picture_x0020_19" o:spid="_x0000_i1032" type="#_x0000_t75" style='width:359.25pt;
    2000  height:375pt;visibility:visible;mso-wrap-style:square'>
    2001  <v:imagedata src="Combined%20refinement_files/image006.png" o:title=""/>
    2002 </v:shape><![endif]--><![if !vml]><img width=479 height=500
    2003 src="Combined%20refinement_files/image006.png" v:shapes="Picture_x0020_19"><![endif]></span></p>
     1986 id="Picture_x0020_19" o:spid="_x0000_i1033" type="#_x0000_t75" style='width:468pt;
     1987 height:323.25pt;visibility:visible;mso-wrap-style:square'>
     1988 <v:imagedata src="Combined%20refinement_files/image023.png" o:title=""/>
     1989</v:shape><![endif]--><![if !vml]><img width=624 height=431
     1990src="Combined%20refinement_files/image024.png" v:shapes="Picture_x0020_19"><![endif]></span></p>
    20041991
    20051992<h2>Step 4. 1<sup>st</sup> Rietveld refinement</h2>
     
    20091996style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    20101997mso-hansi-theme-font:minor-latin'>NXPbSO4</span></b>.gpx is used (don’t put in
    2011 the extension). The refinement will finish with Rwp~26% for the neutron data
     1998the extension). The refinement will finish with Rwp~18% for the neutron data
    20121999and Rwp~41% for the X-ray pattern. Now look closely at the fit. The plot should
    20132000be in q and with just one pattern selected (use ‘<b style='mso-bidi-font-weight:
    20142001normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
    2015 minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;
    2016 mso-bidi-theme-font:minor-latin'>q</span></b>’ and ‘<b style='mso-bidi-font-weight:
    2017 normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
    2018 minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;
    2019 mso-bidi-theme-font:minor-latin'>m</span></b>’ options on the plot to get
    2020 there). Although the fit is poor, the calculated peaks appear to be close to
    2021 the right positions in the x-ray pattern</p>
     2002minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>q</span></b>’
     2003and ‘<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
     2004mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
     2005minor-latin'>m</span></b>’ options on the plot to get there). Although the fit
     2006is poor, the calculated peaks appear to be close to the right positions in the
     2007x-ray pattern</p>
    20222008
    20232009<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    2024  id="Picture_x0020_20" o:spid="_x0000_i1031" type="#_x0000_t75" style='width:525pt;
    2025  height:450pt;visibility:visible;mso-wrap-style:square'>
    2026  <v:imagedata src="Combined%20refinement_files/image007.png" o:title=""/>
    2027 </v:shape><![endif]--><![if !vml]><img width=700 height=600
    2028 src="Combined%20refinement_files/image007.png" v:shapes="Picture_x0020_20"><![endif]></span></p>
    2029 
    2030 <p class=MsoNormal>but are shifted to lower q in the neutron pattern.</p>
     2010 id="Picture_x0020_20" o:spid="_x0000_i1032" type="#_x0000_t75" style='width:468pt;
     2011 height:401.25pt;visibility:visible;mso-wrap-style:square'>
     2012 <v:imagedata src="Combined%20refinement_files/image025.png" o:title=""/>
     2013</v:shape><![endif]--><![if !vml]><img width=624 height=535
     2014src="Combined%20refinement_files/image026.png" v:shapes="Picture_x0020_20"><![endif]></span></p>
     2015
     2016<p class=MsoNormal><span class=GramE>but</span> are shifted to lower q in the
     2017neutron pattern.</p>
    20312018
    20322019<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    2033  id="Picture_x0020_21" o:spid="_x0000_i1030" type="#_x0000_t75" style='width:525pt;
    2034  height:450pt;visibility:visible;mso-wrap-style:square'>
    2035  <v:imagedata src="Combined%20refinement_files/image008.png" o:title=""/>
    2036 </v:shape><![endif]--><![if !vml]><img width=700 height=600
    2037 src="Combined%20refinement_files/image008.png" v:shapes="Picture_x0020_21"><![endif]></span></p>
     2020 id="Picture_x0020_21" o:spid="_x0000_i1031" type="#_x0000_t75" style='width:468pt;
     2021 height:401.25pt;visibility:visible;mso-wrap-style:square'>
     2022 <v:imagedata src="Combined%20refinement_files/image027.png" o:title=""/>
     2023</v:shape><![endif]--><![if !vml]><img width=624 height=535
     2024src="Combined%20refinement_files/image028.png" v:shapes="Picture_x0020_21"><![endif]></span></p>
    20382025
    20392026<p class=MsoNormal>This is the result of thermal expansion of PbSO<sub>4</sub>
     
    20442031<p class=MsoNormal>To improve the refinement you should first select the <b
    20452032style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    2046 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
    2047 Calibri;mso-bidi-theme-font:minor-latin'>Refine unit cell</span></b> in the <b
    2048 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    2049 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
    2050 Calibri;mso-bidi-theme-font:minor-latin'>General</span></b> tab of the <b
    2051 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    2052 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
    2053 Calibri;mso-bidi-theme-font:minor-latin'>Phase data for PbSO4</span></b> window
    2054 and then select <b style='mso-bidi-font-weight:normal'><span style='font-family:
     2033mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
     2034minor-latin'>Refine unit cell</span></b> in the <b style='mso-bidi-font-weight:
     2035normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
     2036minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>General</span></b>
     2037tab of the <b style='mso-bidi-font-weight:normal'><span style='font-family:
    20552038"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
    2056 minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin'>Calculate/Refine</span></b>
     2039minor-latin;mso-bidi-theme-font:minor-latin'>Phase data for PbSO4</span></b>
     2040window and then select <b style='mso-bidi-font-weight:normal'><span
     2041style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
     2042mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Calculate/Refine</span></b>
    20572043in the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    2058 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
    2059 Calibri;mso-bidi-theme-font:minor-latin'>GSAS-II data tree</span></b> window.
    2060 The neutron <span class=SpellE>Rwp</span> will improve (~25%) but the x-ray <span
    2061 class=SpellE>Rwp</span> will be a bit worse (~43%) as the least squares seeks a
    2062 global minimum.</p>
     2044mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
     2045minor-latin'>GSAS-II data tree</span></b> window. The x-ray <span class=SpellE>Rwp</span>
     2046will improve (~38%) but the neutron <span class=SpellE>Rwp</span> will be a bit
     2047worse (~20%) as the least squares seeks a global minimum.</p>
    20632048
    20642049<h2>Step 6. Allow for thermal expansion and 3<sup>rd</sup> Rietveld refinement</h2>
     
    20672052“strain”; find them in the <b style='mso-bidi-font-weight:normal'><span
    20682053style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    2069 mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
    2070 minor-latin'>Data</span></b> tab in the <b style='mso-bidi-font-weight:normal'><span
    2071 style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    2072 mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
    2073 minor-latin'>Phase data for PbSO4</span></b> window. Select the <b
    2074 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    2075 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>PWDR
    2076 PBSO4.CWN</span></b> entry for the neutron data. I’ve expanded the window
    2077 slightly to see everything</p>
     2054mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Data</span></b>
     2055tab in the <b style='mso-bidi-font-weight:normal'><span style='font-family:
     2056"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
     2057minor-latin;mso-bidi-theme-font:minor-latin'>Phase data for PbSO4</span></b> window.
     2058Select the <b style='mso-bidi-font-weight:normal'><span style='font-family:
     2059"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
     2060minor-latin'>PWDR PBSO4.CWN</span></b> entry for the neutron data. I’ve
     2061expanded the window slightly to see everything</p>
    20782062
    20792063<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    2080  id="Picture_x0020_22" o:spid="_x0000_i1029" type="#_x0000_t75" style='width:359.25pt;
    2081  height:375pt;visibility:visible;mso-wrap-style:square'>
    2082  <v:imagedata src="Combined%20refinement_files/image009.png" o:title=""/>
    2083 </v:shape><![endif]--><![if !vml]><img width=479 height=500
    2084 src="Combined%20refinement_files/image009.png" v:shapes="Picture_x0020_22"><![endif]></span></p>
     2064 id="Picture_x0020_22" o:spid="_x0000_i1030" type="#_x0000_t75" style='width:468pt;
     2065 height:323.25pt;visibility:visible;mso-wrap-style:square'>
     2066 <v:imagedata src="Combined%20refinement_files/image029.png" o:title=""/>
     2067</v:shape><![endif]--><![if !vml]><img width=624 height=431
     2068src="Combined%20refinement_files/image030.png" v:shapes="Picture_x0020_22"><![endif]></span></p>
    20852069
    20862070<p class=MsoNormal>Select the three parameters (<b style='mso-bidi-font-weight:
    20872071normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
    2088 minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;
    2089 mso-bidi-theme-font:minor-latin'>D11</span></b>, <b style='mso-bidi-font-weight:
    2090 normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
    2091 minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;
    2092 mso-bidi-theme-font:minor-latin'>D22</span></b> and <b style='mso-bidi-font-weight:
    2093 normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
    2094 minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;
    2095 mso-bidi-theme-font:minor-latin'>D33</span></b>) under <b style='mso-bidi-font-weight:
    2096 normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
    2097 minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;
    2098 mso-bidi-theme-font:minor-latin'>Hydrostatic/Elastic strain</span></b> for
    2099 refinement and do another Rietveld refinement. There is immediate improvement
    2100 for both data sets; the neutron Rwp~11% and the x-ray Rwp~31%. Moreover, the
    2101 peaks are in the right places for both data sets, although the shapes aren’t
    2102 right. We will deal with them next.</p>
     2072minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>D11</span></b>,
     2073<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
     2074mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
     2075minor-latin'>D22</span></b> and <b style='mso-bidi-font-weight:normal'><span
     2076style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
     2077mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>D33</span></b>)
     2078under <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
     2079mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
     2080minor-latin'>Hydrostatic/Elastic strain</span></b> for refinement and do
     2081another Rietveld refinement. There is immediate improvement for both data sets;
     2082the neutron Rwp~15% and the x-ray Rwp~31%. Moreover, the peaks are in the right
     2083places for both data sets, although the shapes aren’t right. We will deal with
     2084them next.</p>
    21032085
    21042086<h2>Step 7. Crystallite size and <span class=SpellE>mustrain</span> selection
     
    21082090relevant parameters are found in the <b style='mso-bidi-font-weight:normal'><span
    21092091style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    2110 mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
    2111 minor-latin'>Data</span></b> tab of <b style='mso-bidi-font-weight:normal'><span
    2112 style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    2113 mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
     2092mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Data</span></b>
     2093tab of <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
     2094mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
    21142095minor-latin'>Phase data for PbSO4</span></b> window. There is a set for each
    21152096powder pattern. However, the neutron data is of much lower resolution than the
     
    21172098class=SpellE><b style='mso-bidi-font-weight:normal'><span style='font-family:
    21182099"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
    2119 minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin'>Cryst</span></b></span><b
     2100minor-latin;mso-bidi-theme-font:minor-latin'>Cryst</span></b></span><b
    21202101style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    2121 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
    2122 Calibri;mso-bidi-theme-font:minor-latin'>. size(</span></b><b style='mso-bidi-font-weight:
    2123 normal'><span style='font-family:Symbol;mso-bidi-font-family:Calibri;
    2124 mso-bidi-theme-font:minor-latin'>m</span></b><b style='mso-bidi-font-weight:
    2125 normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
    2126 minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;
    2127 mso-bidi-theme-font:minor-latin'>m)</span></b> and <span class=SpellE><b
    2128 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    2129 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
    2130 Calibri;mso-bidi-theme-font:minor-latin'>microstrain</span></b></span> only for
    2131 the x-ray data (2 parameters) and then do another Rietveld refinement. The
    2132 x-ray fit is significantly improved (Rwp~24%) while the neutron fit is
    2133 unchanged (Rwp~11%). Examine the two plots in detail; the neutron plot shows
     2102mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
     2103minor-latin'>. size(</span></b><b style='mso-bidi-font-weight:normal'><span
     2104style='font-family:Symbol;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
     2105minor-latin'>m</span></b><b style='mso-bidi-font-weight:normal'><span
     2106style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
     2107mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>m)</span></b>
     2108and <span class=SpellE><b style='mso-bidi-font-weight:normal'><span
     2109style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
     2110mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>microstrain</span></b></span>
     2111only for the x-ray data (2 parameters) and then do another Rietveld refinement.
     2112The x-ray fit is significantly improved (Rwp~26%) while the neutron fit is
     2113unchanged (Rwp~15%). Examine the two plots in detail; the neutron plot shows
    21342114mostly differences in peak intensity and the x-ray data shows differences in
    21352115peak positions.</p>
     
    21422122the neutron scattering, while the <span class=SpellE>Pb</span> atom dominates
    21432123the x-ray pattern. On the other hand, the sample position in a Bragg-Brentano
    2144 diffractometer is almost never properly located tangent to the focusing circle.
    2145 So we’ll refine these things next.</p>
     2124diffractometer is almost never properly located tangent to the focusing circle
     2125and the sample position for something inside a cryostat on a neutron
     2126diffractometer isn’t very well known either <span class=GramE>So</span> we’ll
     2127refine these things next.</p>
    21462128
    21472129<p class=MsoListParagraphCxSpFirst style='text-indent:-.25in;mso-list:l1 level1 lfo4'><![if !supportLists]><span
     
    21492131style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Select
    21502132the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    2151 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
    2152 Calibri;mso-bidi-theme-font:minor-latin'>PWDR PBSO4.XRA: BANK1</span></b> item
    2153 in the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    2154 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
    2155 Calibri;mso-bidi-theme-font:minor-latin'>GSAS-II data tree</span></b> and
    2156 select <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    2157 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
    2158 Calibri;mso-bidi-theme-font:minor-latin'>Sample Parameters</span></b>. Check <b
    2159 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    2160 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
    2161 Calibri;mso-bidi-theme-font:minor-latin'>Sample displacement</span></b> for
    2162 refinement and make sure <b style='mso-bidi-font-weight:normal'><span
    2163 style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    2164 mso-hansi-theme-font:minor-latin'>Bragg-Brentano</span></b> is the <b
     2133mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
     2134minor-latin'>PWDR PBSO4.XRA BANK 1</span></b> item in the <b style='mso-bidi-font-weight:
     2135normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
     2136minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>GSAS-II
     2137data tree</span></b> and select <b style='mso-bidi-font-weight:normal'><span
     2138style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
     2139mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Sample
     2140Parameters</span></b>. Check <b style='mso-bidi-font-weight:normal'><span
     2141style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
     2142mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Sample
     2143displacement</span></b> for refinement and make sure <b style='mso-bidi-font-weight:
     2144normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
     2145minor-latin;mso-hansi-theme-font:minor-latin'>Bragg-Brentano</span></b> is the <b
    21652146style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    21662147mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Diffractometer
     
    21702151style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>2.<span
    21712152style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Select
     2153the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
     2154mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
     2155minor-latin'>PWDR PbSO4.CWN Bank 1</span></b> item and select <b
     2156style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
     2157mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
     2158minor-latin'>Sample Parameters</span></b>. Make sure Diffractometer type is <b
     2159style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
     2160mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
     2161minor-latin'>Debye-<span class=SpellE>Scherrer</span></span></b> then change <b
     2162style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
     2163mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
     2164minor-latin'>Goniometer radius</span></b> to <b style='mso-bidi-font-weight:
     2165normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
     2166minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>650</span></b>
     2167mm and check both <b style='mso-bidi-font-weight:normal'><span
     2168style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
     2169mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Sample X</span></b>
     2170&amp; <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
     2171mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
     2172minor-latin'>Sample Y <span class=SpellE>displ</span>.</span></b> <span
     2173class=GramE>parameters</span> for refinement. </p>
     2174
     2175<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l1 level1 lfo4'><![if !supportLists]><span
     2176style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>3.<span
     2177style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Select
    21722178<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    2173 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
    2174 Calibri;mso-bidi-theme-font:minor-latin'>Phases/PbSO4</span></b> in the <b
    2175 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    2176 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
    2177 Calibri;mso-bidi-theme-font:minor-latin'>GSAS-II data tree</span></b> and
    2178 select the <b style='mso-bidi-font-weight:normal'><span style='font-family:
    2179 "Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
    2180 minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin'>Atoms</span></b>
     2179mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
     2180minor-latin'>Phases/PbSO4</span></b> in the <b style='mso-bidi-font-weight:
     2181normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
     2182minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>GSAS-II
     2183data tree</span></b> and select the <b style='mso-bidi-font-weight:normal'><span
     2184style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
     2185mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Atoms</span></b>
    21812186tab. Double click the <b style='mso-bidi-font-weight:normal'><span
    21822187style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    2183 mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
    2184 minor-latin'>refine</span></b> column heading. Select <b style='mso-bidi-font-weight:
     2188mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>refine</span></b>
     2189column heading. Select <b style='mso-bidi-font-weight:normal'><span
     2190style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
     2191mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>X</span></b>
     2192and <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
     2193mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
     2194minor-latin'>U</span></b> for refinement and press <b style='mso-bidi-font-weight:
    21852195normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
    2186 minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;
    2187 mso-bidi-theme-font:minor-latin'>X</span></b> and <b style='mso-bidi-font-weight:
    2188 normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
    2189 minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;
    2190 mso-bidi-theme-font:minor-latin'>U</span></b> for refinement and press <b
    2191 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    2192 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
    2193 Calibri;mso-bidi-theme-font:minor-latin'>OK</span></b>.</p>
     2196minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>OK</span></b>.</p>
    21942197
    21952198<p class=MsoListParagraphCxSpLast style='text-indent:-.25in;mso-list:l1 level1 lfo4'><![if !supportLists]><span
    2196 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>3.<span
     2199style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>4.<span
    21972200style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Do
    2198 the Rietveld refinement. The fit improves on both patterns; <span class=SpellE>Rwp</span>=8.05%
    2199 for the neutron data and <span class=SpellE>Rwp</span>=13.64% for the x-ray
     2201the Rietveld refinement. The fit improves on both patterns; <span class=SpellE>Rwp</span>=7.05%
     2202for the neutron data and <span class=SpellE>Rwp</span>=12.09% for the x-ray
    22002203data.</p>
     2204
     2205<p class=MsoNormal>If you look at <b style='mso-bidi-font-weight:normal'><span
     2206style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
     2207mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Sample
     2208Parameters</span></b> for the neutron pattern, you’ll see that the sample
     2209position is about 2mm off in the X-direction &amp; 1mm off in the Y-direction.
     2210Compare this to the X-ray data where the sample is displaced ~75&#956;m. Both
     2211had a substantial effect on the fit.</p>
    22012212
    22022213<h2>Step 9. Instrument parameters <span class=Heading2Char><span
     
    22052216<p class=MsoNormal>Finally (perhaps), we can do the refinement of the <b
    22062217style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    2207 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
    2208 Calibri;mso-bidi-theme-font:minor-latin'>U</span></b>, <b style='mso-bidi-font-weight:
     2218mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
     2219minor-latin'>U</span></b>, <b style='mso-bidi-font-weight:normal'><span
     2220style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
     2221mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>V</span></b>
     2222and &amp; <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
     2223mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
     2224minor-latin'>W</span></b> Gaussian profile parameters for both data sets. These
     2225are found in the Instrument Parameters item under each <b style='mso-bidi-font-weight:
    22092226normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
    2210 minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;
    2211 mso-bidi-theme-font:minor-latin'>V</span></b> and &amp; <b style='mso-bidi-font-weight:
    2212 normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
    2213 minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;
    2214 mso-bidi-theme-font:minor-latin'>W</span></b> Gaussian profile parameters for
    2215 both data sets and the neutron <b style='mso-bidi-font-weight:normal'><span
    2216 style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    2217 mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
    2218 minor-latin'>Zero</span></b> point. These are found in the Instrument
    2219 Parameters item under each <b style='mso-bidi-font-weight:normal'><span
    2220 style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    2221 mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
    2222 minor-latin'>PWDR</span></b> entry in the <b style='mso-bidi-font-weight:normal'><span
    2223 style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    2224 mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
    2225 minor-latin'>GSAS-II data tree</span></b>. Don’t refine the x-ray <b
    2226 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    2227 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
    2228 Calibri;mso-bidi-theme-font:minor-latin'>Zero</span></b>, that isn’t usually
    2229 the problem if the instrument is reasonably well cared for (zero calibration
    2230 makes it 0.001<span style='font-family:Symbol;mso-ascii-font-family:"Times New Roman";
    2231 mso-hansi-font-family:"Times New Roman";mso-char-type:symbol;mso-symbol-font-family:
    2232 Symbol'><span style='mso-char-type:symbol;mso-symbol-font-family:Symbol'>°</span></span>
    2233 or better). Additional changes to consider are to move the lower limit on the
    2234 x-ray and neutron data to just below the 1<sup>st</sup> peak, set the upper
    2235 limit to the gap just below the end of the neutron pattern. With this the final
    2236 <span class=SpellE>Rwp</span>=5.07% for the neutron data and <span
    2237 class=SpellE>Rwp</span>=10.80% for the x-ray data. The x-ray plot is</p>
     2227minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>PWDR</span></b>
     2228entry in the <b style='mso-bidi-font-weight:normal'><span style='font-family:
     2229"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
     2230minor-latin;mso-bidi-theme-font:minor-latin'>GSAS-II data tree</span></b>.
     2231Don’t refine the x-ray or neutron <b style='mso-bidi-font-weight:normal'><span
     2232style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
     2233mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Zero</span></b>,
     2234that isn’t usually the problem if the instrument is reasonably well cared for
     2235(zero calibration makes it 0.001<span style='font-family:Symbol;mso-ascii-font-family:
     2236"Times New Roman";mso-hansi-font-family:"Times New Roman";mso-char-type:symbol;
     2237mso-symbol-font-family:Symbol'><span style='mso-char-type:symbol;mso-symbol-font-family:
     2238Symbol'>°</span></span> or better); we’ve already dealt with peak offset issues
     2239by refining sample positions Additional changes to consider are to move the
     2240lower limit on the x-ray and neutron data to just below the 1<sup>st</sup>
     2241peak, set the upper limit to the gap just below the end of the neutron pattern.
     2242With this the final <span class=SpellE>Rwp</span>=4.53% for the neutron data
     2243and <span class=SpellE>Rwp</span>=10.99% for the x-ray data. The x-ray plot is</p>
    22382244
    22392245<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    2240  id="Picture_x0020_23" o:spid="_x0000_i1028" type="#_x0000_t75" style='width:525pt;
    2241  height:450pt;visibility:visible;mso-wrap-style:square'>
    2242  <v:imagedata src="Combined%20refinement_files/image010.png" o:title=""/>
    2243 </v:shape><![endif]--><![if !vml]><img width=700 height=600
    2244 src="Combined%20refinement_files/image010.png" v:shapes="Picture_x0020_23"><![endif]></span></p>
     2246 id="Picture_x0020_23" o:spid="_x0000_i1029" type="#_x0000_t75" style='width:468pt;
     2247 height:401.25pt;visibility:visible;mso-wrap-style:square'>
     2248 <v:imagedata src="Combined%20refinement_files/image031.png" o:title=""/>
     2249</v:shape><![endif]--><![if !vml]><img width=624 height=535
     2250src="Combined%20refinement_files/image032.png" v:shapes="Picture_x0020_23"><![endif]></span></p>
    22452251
    22462252<p class=MsoNormal>I adjusted the plot with the <b style='mso-bidi-font-weight:
    22472253normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
    2248 minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;
    2249 mso-bidi-theme-font:minor-latin'>Pan</span></b> button and repositioned the
    2250 reflection tick marks; they can be dragged anywhere with the mouse. The neutron
    2251 pattern looks like</p>
     2254minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Pan</span></b>
     2255<span class=GramE>button</span> and repositioned the reflection tick marks;
     2256they can be dragged anywhere with the mouse. The neutron pattern looks like</p>
    22522257
    22532258<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    2254  id="Picture_x0020_25" o:spid="_x0000_i1027" type="#_x0000_t75" style='width:525pt;
    2255  height:450pt;visibility:visible;mso-wrap-style:square'>
    2256  <v:imagedata src="Combined%20refinement_files/image011.png" o:title=""/>
    2257 </v:shape><![endif]--><![if !vml]><img width=700 height=600
    2258 src="Combined%20refinement_files/image011.png" v:shapes="Picture_x0020_25"><![endif]></span></p>
     2259 id="Picture_x0020_24" o:spid="_x0000_i1028" type="#_x0000_t75" style='width:468pt;
     2260 height:401.25pt;visibility:visible;mso-wrap-style:square'>
     2261 <v:imagedata src="Combined%20refinement_files/image033.png" o:title=""/>
     2262</v:shape><![endif]--><![if !vml]><img width=624 height=535
     2263src="Combined%20refinement_files/image034.png" v:shapes="Picture_x0020_24"><![endif]></span></p>
    22592264
    22602265<p class=MsoNormal>Again I repositioned the plot and the reflection tick marks.
     
    22622267been trimmed).</p>
    22632268
    2264 <h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
    2265 font-family:"Courier New";font-weight:normal'>Refinement results:<o:p></o:p></span></h2>
    2266 
    2267 <h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
    2268 font-family:"Courier New";font-weight:normal'>---------------------------------------------------------------------------------------------------------------------------------------<o:p></o:p></span></h2>
    2269 
    2270 <h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
    2271 font-family:"Courier New";font-weight:normal'><span
    2272 style='mso-spacerun:yes'> </span>Number of function calls: <span class=GramE>13<span
    2273 style='mso-spacerun:yes'>  </span>Number</span> of observations:<span
    2274 style='mso-spacerun:yes'>  </span>8528<span style='mso-spacerun:yes'> 
    2275 </span>Number of parameters:<span style='mso-spacerun:yes'>  </span>40<o:p></o:p></span></h2>
    2276 
    2277 <h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
    2278 font-family:"Courier New";font-weight:normal'><span
     2269<p class=MsoNormal><o:p>&nbsp;</o:p></p>
     2270
     2271<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'>Refinement
     2272results:<o:p></o:p></span></p>
     2273
     2274<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'>--------------------------------------------------------------------------------------<o:p></o:p></span></p>
     2275
     2276<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
     2277style='mso-spacerun:yes'> </span>Number of function calls: <span class=GramE>9<span
     2278style='mso-spacerun:yes'>  </span>No</span>. of observations:<span
     2279style='mso-spacerun:yes'>  </span>8870<span style='mso-spacerun:yes'> 
     2280</span>No. of parameters:<span style='mso-spacerun:yes'>  </span>41<span
     2281style='mso-spacerun:yes'>  </span><o:p></o:p></span></p>
     2282
     2283<p class=MsoNormal style='text-indent:.5in'><span style='font-size:8.0pt;
     2284font-family:"Courier New"'>User rejected:<span style='mso-spacerun:yes'> 
     2285</span><span class=GramE>0<span style='mso-spacerun:yes'>  </span>Sp</span>. <span
     2286class=SpellE>gp</span>. <span class=GramE>extinct</span>:<span
     2287style='mso-spacerun:yes'>  </span>0<o:p></o:p></span></p>
     2288
     2289<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
    22792290style='mso-spacerun:yes'> </span>Refinement time =<span
    2280 style='mso-spacerun:yes'>   </span>23.557s,<span style='mso-spacerun:yes'>  
    2281 </span><span style='mso-spacerun:yes'> </span>5.889s/cycle, for 4 cycles<o:p></o:p></span></h2>
    2282 
    2283 <h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
    2284 font-family:"Courier New";font-weight:normal'><span
    2285 style='mso-spacerun:yes'> </span><span class=SpellE>wR</span> =<span
    2286 style='mso-spacerun:yes'>    </span>6.91%, chi**2 =<span
    2287 style='mso-spacerun:yes'>      </span>47803.1, reduced chi**2 =<span
    2288 style='mso-spacerun:yes'>   </span>5.63<o:p></o:p></span></h2>
    2289 
    2290 <h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
    2291 font-family:"Courier New";font-weight:normal'><o:p>&nbsp;</o:p></span></h2>
    2292 
    2293 <h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
    2294 font-family:"Courier New";font-weight:normal'><span
    2295 style='mso-spacerun:yes'> </span>Phases:<o:p></o:p></span></h2>
    2296 
    2297 <h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
    2298 font-family:"Courier New";font-weight:normal'><span
     2291style='mso-spacerun:yes'>   </span>49.939s,<span style='mso-spacerun:yes'>  
     2292</span>24.969s/cycle, for 2 cycles<o:p></o:p></span></p>
     2293
     2294<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
     2295style='mso-spacerun:yes'> </span><span class=SpellE><span class=GramE>wR</span></span>
     2296=<span style='mso-spacerun:yes'>    </span>6.71%, chi**2 =<span
     2297style='mso-spacerun:yes'>      </span>45351.4, GOF =<span
     2298style='mso-spacerun:yes'>   </span>2.27<o:p></o:p></span></p>
     2299
     2300<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><o:p>&nbsp;</o:p></span></p>
     2301
     2302<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
     2303style='mso-spacerun:yes'> </span>Phases:<o:p></o:p></span></p>
     2304
     2305<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
    22992306style='mso-spacerun:yes'> </span>Result for phase:<span
    2300 style='mso-spacerun:yes'>  </span>PbSO4<o:p></o:p></span></h2>
    2301 
    2302 <h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
    2303 font-family:"Courier New";font-weight:normal'><span
    2304 style='mso-spacerun:yes'> </span>Reciprocal metric tensor: <o:p></o:p></span></h2>
    2305 
    2306 <h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
    2307 font-family:"Courier New";font-weight:normal'><span style='mso-spacerun:yes'> 
    2308 </span><span class=GramE>names :</span><span
     2307style='mso-spacerun:yes'>  </span>PbSO4<o:p></o:p></span></p>
     2308
     2309<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'>======================================================================================<o:p></o:p></span></p>
     2310
     2311<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
     2312style='mso-spacerun:yes'> </span>Reciprocal metric tensor: <o:p></o:p></span></p>
     2313
     2314<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
     2315style='mso-spacerun:yes'>  </span><span class=GramE>names :</span><span
    23092316style='mso-spacerun:yes'>            </span>A11<span
    23102317style='mso-spacerun:yes'>            </span>A22<span
     
    23122319style='mso-spacerun:yes'>            </span>A12<span
    23132320style='mso-spacerun:yes'>            </span>A13<span
    2314 style='mso-spacerun:yes'>            </span>A23<o:p></o:p></span></h2>
    2315 
    2316 <h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
    2317 font-family:"Courier New";font-weight:normal'><span
    2318 style='mso-spacerun:yes'> </span><span
    2319 style='mso-spacerun:yes'> </span>values:<span style='mso-spacerun:yes'>   
    2320 </span>0.013905146<span style='mso-spacerun:yes'>    </span>0.034308990<span
    2321 style='mso-spacerun:yes'>    </span>0.020642804<span
     2321style='mso-spacerun:yes'>            </span>A23<o:p></o:p></span></p>
     2322
     2323<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
     2324style='mso-spacerun:yes'>  </span><span class=GramE>values</span>:<span
     2325style='mso-spacerun:yes'>    </span>0.013905220<span
     2326style='mso-spacerun:yes'>    </span>0.034311675<span
     2327style='mso-spacerun:yes'>    </span>0.020643344<span
    23222328style='mso-spacerun:yes'>    </span>0.000000000<span
    23232329style='mso-spacerun:yes'>    </span>0.000000000<span
    2324 style='mso-spacerun:yes'>    </span>0.000000000<o:p></o:p></span></h2>
    2325 
    2326 <h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
    2327 font-family:"Courier New";font-weight:normal'><span style='mso-spacerun:yes'> 
    2328 </span><span class=SpellE><span class=GramE>esds</span></span><span
     2330style='mso-spacerun:yes'>    </span>0.000000000<o:p></o:p></span></p>
     2331
     2332<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
     2333style='mso-spacerun:yes'>  </span><span class=SpellE><span class=GramE>esds</span></span><span
    23292334class=GramE><span style='mso-spacerun:yes'>  </span>:</span><span
    2330 style='mso-spacerun:yes'>    </span>0.000000343<span
    2331 style='mso-spacerun:yes'>    </span>0.000000851<span
    2332 style='mso-spacerun:yes'>    </span>0.000000517<span
    2333 style='mso-spacerun:yes'>                                             </span><o:p></o:p></span></h2>
    2334 
    2335 <h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
    2336 font-family:"Courier New";font-weight:normal'><span
    2337 style='mso-spacerun:yes'> </span>New unit cell:<o:p></o:p></span></h2>
    2338 
    2339 <h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
    2340 font-family:"Courier New";font-weight:normal'><span style='mso-spacerun:yes'> 
    2341 </span><span class=GramE>names :</span><span
     2335style='mso-spacerun:yes'>    </span>0.000000318<span
     2336style='mso-spacerun:yes'>    </span>0.000000782<span
     2337style='mso-spacerun:yes'>    </span>0.000000478<span
     2338style='mso-spacerun:yes'>                                             </span><o:p></o:p></span></p>
     2339
     2340<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
     2341style='mso-spacerun:yes'> </span>New unit cell:<o:p></o:p></span></p>
     2342
     2343<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
     2344style='mso-spacerun:yes'>  </span><span class=GramE>names :</span><span
    23422345style='mso-spacerun:yes'>           </span>a<span
    23432346style='mso-spacerun:yes'>           </span>b<span
    2344 style='mso-spacerun:yes'>        </span><span
    2345 style='mso-spacerun:yes'>   </span>c<span style='mso-spacerun:yes'>      
     2347style='mso-spacerun:yes'>       </span><span
     2348style='mso-spacerun:yes'>    </span>c<span style='mso-spacerun:yes'>      
    23462349</span>alpha<span style='mso-spacerun:yes'>        </span>beta<span
    23472350style='mso-spacerun:yes'>       </span>gamma<span
    2348 style='mso-spacerun:yes'>      </span>Volume<o:p></o:p></span></h2>
    2349 
    2350 <h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
    2351 font-family:"Courier New";font-weight:normal'><span style='mso-spacerun:yes'> 
    2352 </span>values:<span style='mso-spacerun:yes'>    </span>8.480320<span
    2353 style='mso-spacerun:yes'>    </span>5.398785<span style='mso-spacerun:yes'>   
    2354 </span>6.960103<span style='mso-spacerun:yes'>     </span>90.0000<span
     2351style='mso-spacerun:yes'>      </span>Volume<o:p></o:p></span></p>
     2352
     2353<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
     2354style='mso-spacerun:yes'>  </span><span class=GramE>values</span>:<span
     2355style='mso-spacerun:yes'>    </span>8.480297<span style='mso-spacerun:yes'>   
     2356</span>5.398574<span style='mso-spacerun:yes'>    </span>6.960012<span
    23552357style='mso-spacerun:yes'>     </span>90.0000<span style='mso-spacerun:yes'>    
    2356 </span>90.0000<span style='mso-spacerun:yes'>     </span>318.657<o:p></o:p></span></h2>
    2357 
    2358 <h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
    2359 font-family:"Courier New";font-weight:normal'><span style='mso-spacerun:yes'> 
    2360 </span><span class=SpellE><span class=GramE>esds</span></span><span
     2358</span>90.0000<span style='mso-spacerun:yes'>     </span>90.0000<span
     2359style='mso-spacerun:yes'>     </span>318.640<o:p></o:p></span></p>
     2360
     2361<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
     2362style='mso-spacerun:yes'>  </span><span class=SpellE><span class=GramE>esds</span></span><span
    23612363class=GramE><span style='mso-spacerun:yes'>  </span>:</span><span
    2362 style='mso-spacerun:yes'>    </span>0.000105<span style='mso-spacerun:yes'>   
    2363 </span>0.000067<span style='mso-spacerun:yes'>    </span>0.000087<span
     2364style='mso-spacerun:yes'>    </span>0.000097<span style='mso-spacerun:yes'>   
     2365</span>0.000062<span style='mso-spacerun:yes'>    </span>0.000081<span
    23642366style='mso-spacerun:yes'>                                          
    2365 </span>0.007<o:p></o:p></span></h2>
    2366 
    2367 <h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
    2368 font-family:"Courier New";font-weight:normal'><o:p>&nbsp;</o:p></span></h2>
    2369 
    2370 <h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
    2371 font-family:"Courier New";font-weight:normal'><span
    2372 style='mso-spacerun:yes'> </span>Atoms:<o:p></o:p></span></h2>
    2373 
    2374 <h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
    2375 font-family:"Courier New";font-weight:normal'><span style='mso-spacerun:yes'>  
    2376 </span>name<span style='mso-spacerun:yes'>      </span>x<span
    2377 style='mso-spacerun:yes'>         </span>y<span
    2378 style='mso-spacerun:yes'>         </span>z<span style='mso-spacerun:yes'>     
    2379 </span><span class=SpellE>frac</span><span style='mso-spacerun:yes'>   </span><span
    2380 class=SpellE>Uiso</span><span style='mso-spacerun:yes'>     </span>U11<span
    2381 style='mso-spacerun:yes'>     </span>U22<span style='mso-spacerun:yes'>    
    2382 </span>U33<span style='mso-spacerun:yes'>     </span>U12<span
    2383 style='mso-spacerun:yes'>     </span>U13<span style='mso-spacerun:yes'>    
    2384 </span>U23<o:p></o:p></span></h2>
    2385 
    2386 <h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
    2387 font-family:"Courier New";font-weight:normal'>---------------------------------------------------------------------------------------------------------------------------------------<o:p></o:p></span></h2>
    2388 
    2389 <h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
    2390 font-family:"Courier New";font-weight:normal'><span style='mso-spacerun:yes'> 
    2391 </span><span class=SpellE><span class=GramE>Pb</span></span><span class=GramE>(</span>1)<span
    2392 style='mso-spacerun:yes'>     </span><span class=SpellE>Pb</span>:<o:p></o:p></span></h2>
    2393 
    2394 <h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
    2395 font-family:"Courier New";font-weight:normal'><span
    2396 style='mso-spacerun:yes'> </span>values:<span style='mso-spacerun:yes'> 
    2397 </span><span style='mso-spacerun:yes'> </span>0.18751<span
    2398 style='mso-spacerun:yes'>   </span>0.25000<span style='mso-spacerun:yes'>  
    2399 </span>0.16722<span style='mso-spacerun:yes'>   </span>1.000 0.02078<o:p></o:p></span></h2>
    2400 
    2401 <h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
    2402 font-family:"Courier New";font-weight:normal'><span
    2403 style='mso-spacerun:yes'> </span>sig <span class=GramE><span
    2404 style='mso-spacerun:yes'>  </span>:</span><span style='mso-spacerun:yes'>  
    2405 </span>0.00008<span style='mso-spacerun:yes'>             </span>0.00011<span
    2406 style='mso-spacerun:yes'>         </span>0.00022<o:p></o:p></span></h2>
    2407 
    2408 <h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
    2409 font-family:"Courier New";font-weight:normal'><span style='mso-spacerun:yes'>  
    2410 </span><span class=GramE>S(</span>2)<span style='mso-spacerun:yes'>     
    2411 </span>S:<o:p></o:p></span></h2>
    2412 
    2413 <h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
    2414 font-family:"Courier New";font-weight:normal'><span
    2415 style='mso-spacerun:yes'> </span>values:<span style='mso-spacerun:yes'>  
    2416 </span>0.06462<span style='mso-spacerun:yes'>   </span>0.25000<span
    2417 style='mso-spacerun:yes'>   </span>0.68334<span style='mso-spacerun:yes'>  
    2418 </span>1.000 0.00773<o:p></o:p></span></h2>
    2419 
    2420 <h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
    2421 font-family:"Courier New";font-weight:normal'><span
    2422 style='mso-spacerun:yes'> </span>sig <span class=GramE><span
    2423 style='mso-spacerun:yes'>  </span>:</span><span style='mso-spacerun:yes'>  
    2424 </span>0.00029<span style='mso-spacerun:yes'>             </span>0.00039<span
    2425 style='mso-spacerun:yes'>         </span>0.00057<o:p></o:p></span></h2>
    2426 
    2427 <h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
    2428 font-family:"Courier New";font-weight:normal'><span style='mso-spacerun:yes'>  
    2429 </span><span class=GramE>O(</span>3)<span style='mso-spacerun:yes'>     
    2430 </span>O:<o:p></o:p></span></h2>
    2431 
    2432 <h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
    2433 font-family:"Courier New";font-weight:normal'><span
    2434 style='mso-spacerun:yes'> </span>values:<span style='mso-spacerun:yes'> 
    2435 </span>-0.09299<span style='mso-spacerun:yes'>   </span>0.25000<span
    2436 style='mso-spacerun:yes'>   </span>0.59540<span style='mso-spacerun:yes'>  
    2437 </span>1.000 0.02549<o:p></o:p></span></h2>
    2438 
    2439 <h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
    2440 font-family:"Courier New";font-weight:normal'><span
    2441 style='mso-spacerun:yes'> </span>sig <span class=GramE><span
    2442 style='mso-spacerun:yes'>  </span>:</span><span style='mso-spacerun:yes'>  
    2443 </span>0.00022<span style='mso-spacerun:yes'>             </span>0.00024<span
    2444 style='mso-spacerun:yes'>         </span>0.00050<o:p></o:p></span></h2>
    2445 
    2446 <h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
    2447 font-family:"Courier New";font-weight:normal'><span style='mso-spacerun:yes'>  
    2448 </span><span class=GramE>O(</span>4)<span style='mso-spacerun:yes'>     
    2449 </span>O:<o:p></o:p></span></h2>
    2450 
    2451 <h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
    2452 font-family:"Courier New";font-weight:normal'><span
    2453 style='mso-spacerun:yes'> </span>values:<span style='mso-spacerun:yes'>  
    2454 </span>0.19438<span style='mso-spacerun:yes'>   </span>0.25000<span
    2455 style='mso-spacerun:yes'>   </span>0.54265<span style='mso-spacerun:yes'>  
    2456 </span>1.000 0.01787<o:p></o:p></span></h2>
    2457 
    2458 <h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
    2459 font-family:"Courier New";font-weight:normal'><span
    2460 style='mso-spacerun:yes'> </span>sig <span class=GramE><span
    2461 style='mso-spacerun:yes'>  </span>:</span><span style='mso-spacerun:yes'>  
    2462 </span>0.00021<span style='mso-spacerun:yes'>             </span>0.00027<span
    2463 style='mso-spacerun:yes'>         </span>0.00045<o:p></o:p></span></h2>
    2464 
    2465 <h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
    2466 font-family:"Courier New";font-weight:normal'><span style='mso-spacerun:yes'>  
    2467 </span><span class=GramE>O(</span>5)<span style='mso-spacerun:yes'>     
    2468 </span>O:<o:p></o:p></span></h2>
    2469 
    2470 <h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
    2471 font-family:"Courier New";font-weight:normal'><span
    2472 style='mso-spacerun:yes'> </span>values:<span style='mso-spacerun:yes'>  
    2473 </span>0.08089<span style='mso-spacerun:yes'>   </span>0.02686<span
    2474 style='mso-spacerun:yes'>   </span>0.80924<span style='mso-spacerun:yes'>  
    2475 </span>1.000 0.01766<o:p></o:p></span></h2>
    2476 
    2477 <h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
    2478 font-family:"Courier New";font-weight:normal'><span
    2479 style='mso-spacerun:yes'> </span>sig <span class=GramE><span
    2480 style='mso-spacerun:yes'>  </span>:</span><span style='mso-spacerun:yes'>  
    2481 </span>0.00013<span style='mso-spacerun:yes'>   </span>0.00019<span
    2482 style='mso-spacerun:yes'>   </span>0.00017<span
    2483 style='mso-spacerun:yes'>         </span>0.00031<o:p></o:p></span></h2>
    2484 
    2485 <h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
    2486 font-family:"Courier New";font-weight:normal'><o:p>&nbsp;</o:p></span></h2>
    2487 
    2488 <h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
    2489 font-family:"Courier New";font-weight:normal'><span
    2490 style='mso-spacerun:yes'> </span>Phase:<span style='mso-spacerun:yes'> 
    2491 </span>PbSO<span class=GramE>4<span style='mso-spacerun:yes'>  </span>in</span>
    2492 histogram:<span style='mso-spacerun:yes'>  </span>PWDR PBSO4.CWN Bank 1<o:p></o:p></span></h2>
    2493 
    2494 <h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
    2495 font-family:"Courier New";font-weight:normal'>----------------------------------------------------------------------------------------------------------------------------------<o:p></o:p></span></h2>
    2496 
    2497 <h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
    2498 font-family:"Courier New";font-weight:normal'><span
    2499 style='mso-spacerun:yes'> </span>Final refinement RF, RF^2 = 4.21%, 6.31% on
    2500 198 reflections<o:p></o:p></span></h2>
    2501 
    2502 <h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
    2503 font-family:"Courier New";font-weight:normal'><span
    2504 style='mso-spacerun:yes'> </span>Bragg intensity sum = 4.36e+05<o:p></o:p></span></h2>
    2505 
    2506 <h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
    2507 font-family:"Courier New";font-weight:normal'><o:p>&nbsp;</o:p></span></h2>
    2508 
    2509 <h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
    2510 font-family:"Courier New";font-weight:normal'><span
    2511 style='mso-spacerun:yes'> </span>Hydrostatic/elastic strain: <o:p></o:p></span></h2>
    2512 
    2513 <h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
    2514 font-family:"Courier New";font-weight:normal'><span
     2367</span>0.007<o:p></o:p></span></p>
     2368
     2369<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><o:p>&nbsp;</o:p></span></p>
     2370
     2371<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
     2372style='mso-spacerun:yes'> </span>Atoms:<o:p></o:p></span></p>
     2373
     2374<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
     2375style='mso-spacerun:yes'>   </span><span class=GramE>name</span><span
     2376style='mso-spacerun:yes'>      </span>x<span style='mso-spacerun:yes'>        
     2377</span>y<span style='mso-spacerun:yes'>         </span>z<span
     2378style='mso-spacerun:yes'>      </span><span class=SpellE>frac</span><span
     2379style='mso-spacerun:yes'>   </span><span class=SpellE>Uiso</span><span
     2380style='mso-spacerun:yes'>     </span><o:p></o:p></span></p>
     2381
     2382<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'>--------------------------------------------------------------------------------------<o:p></o:p></span></p>
     2383
     2384<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
     2385style='mso-spacerun:yes'>    </span>Pb1<span style='mso-spacerun:yes'>    
     2386</span><span class=SpellE>Pb</span>:<o:p></o:p></span></p>
     2387
     2388<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
     2389style='mso-spacerun:yes'> </span><span class=GramE>values</span>: <span
     2390style='mso-spacerun:yes'>  </span>0.18754<span style='mso-spacerun:yes'>  
     2391</span>0.25000<span style='mso-spacerun:yes'>   </span>0.16717<span
     2392style='mso-spacerun:yes'>   </span>1.000 0.02079<o:p></o:p></span></p>
     2393
     2394<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
     2395style='mso-spacerun:yes'> </span><span class=GramE>sig</span><span
     2396style='mso-spacerun:yes'>   </span>:<span style='mso-spacerun:yes'>  
     2397</span>0.00008<span style='mso-spacerun:yes'>             </span>0.00012<span
     2398style='mso-spacerun:yes'>         </span>0.00023<o:p></o:p></span></p>
     2399
     2400<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
     2401style='mso-spacerun:yes'>     </span>S2<span style='mso-spacerun:yes'>     
     2402</span>S:<o:p></o:p></span></p>
     2403
     2404<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
     2405style='mso-spacerun:yes'> </span><span class=GramE>values</span>:<span
     2406style='mso-spacerun:yes'>   </span>0.06491<span style='mso-spacerun:yes'>  
     2407</span>0.25000<span style='mso-spacerun:yes'>   </span>0.68347<span
     2408style='mso-spacerun:yes'>   </span>1.000 0.00718<o:p></o:p></span></p>
     2409
     2410<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
     2411style='mso-spacerun:yes'> </span><span class=GramE>sig</span><span
     2412style='mso-spacerun:yes'>   </span>:<span style='mso-spacerun:yes'>  
     2413</span>0.00029<span style='mso-spacerun:yes'>             </span>0.00040<span
     2414style='mso-spacerun:yes'>         </span>0.00056<o:p></o:p></span></p>
     2415
     2416<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
     2417style='mso-spacerun:yes'>     </span>O3<span style='mso-spacerun:yes'>     
     2418</span>O:<o:p></o:p></span></p>
     2419
     2420<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
     2421style='mso-spacerun:yes'> </span><span class=GramE>values</span>:<span
     2422style='mso-spacerun:yes'>  </span>-0.09302<span style='mso-spacerun:yes'>  
     2423</span>0.25000<span style='mso-spacerun:yes'>   </span>0.59541<span
     2424style='mso-spacerun:yes'>   </span>1.000 0.02513<o:p></o:p></span></p>
     2425
     2426<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
     2427style='mso-spacerun:yes'> </span><span class=GramE>sig</span><span
     2428style='mso-spacerun:yes'>   </span>:<span style='mso-spacerun:yes'>  
     2429</span>0.00021<span style='mso-spacerun:yes'>             </span>0.00022<span
     2430style='mso-spacerun:yes'>         </span>0.00047<o:p></o:p></span></p>
     2431
     2432<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
     2433style='mso-spacerun:yes'>     </span>O4<span style='mso-spacerun:yes'>     
     2434</span>O:<o:p></o:p></span></p>
     2435
     2436<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
     2437style='mso-spacerun:yes'> </span><span class=GramE>values</span>:<span
     2438style='mso-spacerun:yes'>   </span>0.19366<span style='mso-spacerun:yes'>  
     2439</span>0.25000<span style='mso-spacerun:yes'>   </span>0.54264<span
     2440style='mso-spacerun:yes'>   </span>1.000 0.01767<o:p></o:p></span></p>
     2441
     2442<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
     2443style='mso-spacerun:yes'> </span><span class=GramE>sig</span><span
     2444style='mso-spacerun:yes'>   </span>:<span style='mso-spacerun:yes'>  
     2445</span>0.00020<span style='mso-spacerun:yes'>             </span>0.00026<span
     2446style='mso-spacerun:yes'>         </span>0.00043<o:p></o:p></span></p>
     2447
     2448<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
     2449style='mso-spacerun:yes'>     </span>O5<span style='mso-spacerun:yes'>     
     2450</span>O:<o:p></o:p></span></p>
     2451
     2452<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
     2453style='mso-spacerun:yes'> </span><span class=GramE>values</span>:<span
     2454style='mso-spacerun:yes'>   </span>0.08086<span style='mso-spacerun:yes'>  
     2455</span>0.02693<span style='mso-spacerun:yes'>   </span>0.80927<span
     2456style='mso-spacerun:yes'>   </span>1.000 0.01729<o:p></o:p></span></p>
     2457
     2458<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
     2459style='mso-spacerun:yes'> </span><span class=GramE>sig</span><span
     2460style='mso-spacerun:yes'>   </span>:<span style='mso-spacerun:yes'>  
     2461</span>0.00013<span style='mso-spacerun:yes'>   </span>0.00018<span
     2462style='mso-spacerun:yes'>   </span>0.00016<span
     2463style='mso-spacerun:yes'>         </span>0.00030<o:p></o:p></span></p>
     2464
     2465<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><o:p>&nbsp;</o:p></span></p>
     2466
     2467<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
     2468style='mso-spacerun:yes'> </span>Phase:<span style='mso-spacerun:yes'>  </span><span
     2469class=GramE>PbSO4<span style='mso-spacerun:yes'>  </span>in</span>
     2470histogram:<span style='mso-spacerun:yes'>  </span>PWDR PBSO4.CWN Bank 1<o:p></o:p></span></p>
     2471
     2472<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'>======================================================================================<o:p></o:p></span></p>
     2473
     2474<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
     2475style='mso-spacerun:yes'> </span>Final refinement RF, RF^2 = 3.91%, 5.31% on
     2476198 reflections<o:p></o:p></span></p>
     2477
     2478<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
     2479style='mso-spacerun:yes'> </span>Durbin-Watson statistic = 0.274<o:p></o:p></span></p>
     2480
     2481<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
     2482style='mso-spacerun:yes'> </span>Bragg intensity sum = 4.43e+05<o:p></o:p></span></p>
     2483
     2484<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><o:p>&nbsp;</o:p></span></p>
     2485
     2486<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
     2487style='mso-spacerun:yes'> </span>Hydrostatic/elastic strain: <o:p></o:p></span></p>
     2488
     2489<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
    25152490style='mso-spacerun:yes'> </span><span class=GramE>name<span
    25162491style='mso-spacerun:yes'>  </span>:</span><span
    25172492style='mso-spacerun:yes'>         </span>D11<span
    25182493style='mso-spacerun:yes'>         </span>D22<span
    2519 style='mso-spacerun:yes'>         </span>D33<o:p></o:p></span></h2>
    2520 
    2521 <h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
    2522 font-family:"Courier New";font-weight:normal'><span
     2494style='mso-spacerun:yes'>         </span>D33<o:p></o:p></span></p>
     2495
     2496<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
    25232497style='mso-spacerun:yes'> </span><span class=GramE>value :</span><span
    2524 style='mso-spacerun:yes'>   </span>5.144e-05<span style='mso-spacerun:yes'>  
    2525 </span>0.0001387<span style='mso-spacerun:yes'>   </span>8.052e-05<o:p></o:p></span></h2>
    2526 
    2527 <h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
    2528 font-family:"Courier New";font-weight:normal'><span
    2529 style='mso-spacerun:yes'> </span>sig <span class=GramE><span
    2530 style='mso-spacerun:yes'>  </span>:</span><span style='mso-spacerun:yes'>  
    2531 </span>4.895e-07 <span style='mso-spacerun:yes'>  </span>1.236e-06<span
    2532 style='mso-spacerun:yes'>   </span>7.712e-07<o:p></o:p></span></h2>
    2533 
    2534 <h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
    2535 font-family:"Courier New";font-weight:normal'><o:p>&nbsp;</o:p></span></h2>
    2536 
    2537 <h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
    2538 font-family:"Courier New";font-weight:normal'><span
    2539 style='mso-spacerun:yes'> </span>Phase:<span style='mso-spacerun:yes'> 
    2540 </span>PbSO<span class=GramE>4<span style='mso-spacerun:yes'>  </span>in</span>
    2541 histogram:<span style='mso-spacerun:yes'>  </span>PWDR PBSO4.XRA Bank 1<o:p></o:p></span></h2>
    2542 
    2543 <h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
    2544 font-family:"Courier New";font-weight:normal'>----------------------------------------------------------------------------------------------------------------------------------<o:p></o:p></span></h2>
    2545 
    2546 <h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
    2547 font-family:"Courier New";font-weight:normal'><span
    2548 style='mso-spacerun:yes'> </span>Final refinement RF, RF^2 = 4.48%, 8.32% on 384
    2549 reflections<o:p></o:p></span></h2>
    2550 
    2551 <h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
    2552 font-family:"Courier New";font-weight:normal'><span
    2553 style='mso-spacerun:yes'> </span>Bragg intensity sum = 1.6e+06<o:p></o:p></span></h2>
    2554 
    2555 <h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
    2556 font-family:"Courier New";font-weight:normal'><o:p>&nbsp;</o:p></span></h2>
    2557 
    2558 <h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
    2559 font-family:"Courier New";font-weight:normal'><span
     2498style='mso-spacerun:yes'>   </span>2.113e-05<span style='mso-spacerun:yes'>  
     2499</span>6.043e-05<span style='mso-spacerun:yes'>   </span>3.373e-05<o:p></o:p></span></p>
     2500
     2501<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
     2502style='mso-spacerun:yes'> </span><span class=GramE>sig</span><span
     2503style='mso-spacerun:yes'>   </span>:<span style='mso-spacerun:yes'>  
     2504</span>6.623e-07<span style='mso-spacerun:yes'>   </span>1.666e-06<span
     2505style='mso-spacerun:yes'>   </span>1.027e-06<o:p></o:p></span></p>
     2506
     2507<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><o:p>&nbsp;</o:p></span></p>
     2508
     2509<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
     2510style='mso-spacerun:yes'> </span>Phase:<span style='mso-spacerun:yes'>  </span><span
     2511class=GramE>PbSO4<span style='mso-spacerun:yes'>  </span>in</span>
     2512histogram:<span style='mso-spacerun:yes'>  </span>PWDR PBSO4.XRA Bank 1<o:p></o:p></span></p>
     2513
     2514<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'>======================================================================================<o:p></o:p></span></p>
     2515
     2516<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
     2517style='mso-spacerun:yes'> </span>Final refinement RF, RF^2 = 4.13%, 7.52% on
     2518384 reflections<o:p></o:p></span></p>
     2519
     2520<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
     2521style='mso-spacerun:yes'> </span>Durbin-Watson statistic = 0.591<o:p></o:p></span></p>
     2522
     2523<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
     2524style='mso-spacerun:yes'> </span>Bragg intensity sum = 1.62e+06<o:p></o:p></span></p>
     2525
     2526<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><o:p>&nbsp;</o:p></span></p>
     2527
     2528<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
    25602529style='mso-spacerun:yes'> </span>Size model:<span style='mso-spacerun:yes'>    
    2561 </span>isotropic equatorial:<span style='mso-spacerun:yes'>     </span>0.24383,
    2562 sig:<span style='mso-spacerun:yes'>  </span>0.1755 LG mix <span class=SpellE>coeff</span>.:<span
    2563 style='mso-spacerun:yes'>      </span>1.0000<o:p></o:p></span></h2>
    2564 
    2565 <h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
    2566 font-family:"Courier New";font-weight:normal'><o:p>&nbsp;</o:p></span></h2>
    2567 
    2568 <h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
    2569 font-family:"Courier New";font-weight:normal'><span
     2530</span>isotropic equatorial:<span style='mso-spacerun:yes'>     </span>0.41766,
     2531sig:<span style='mso-spacerun:yes'>  </span>0.1590 LG mix <span class=SpellE><span
     2532class=GramE>coeff</span></span><span class=GramE>.:</span><span
     2533style='mso-spacerun:yes'>      </span>1.0000<o:p></o:p></span></p>
     2534
     2535<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><o:p>&nbsp;</o:p></span></p>
     2536
     2537<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
    25702538style='mso-spacerun:yes'> </span><span class=SpellE>Mustrain</span> model:
    2571 isotropic equatorial:<span style='mso-spacerun:yes'>      </span>1753.9,
    2572 sig:<span style='mso-spacerun:yes'>    </span>80.6 LG mix <span class=SpellE>coeff</span>.:<span
    2573 style='mso-spacerun:yes'>      </span>1.0000<o:p></o:p></span></h2>
    2574 
    2575 <h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
    2576 font-family:"Courier New";font-weight:normal'><o:p>&nbsp;</o:p></span></h2>
    2577 
    2578 <h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
    2579 font-family:"Courier New";font-weight:normal'><span
     2539isotropic equatorial:<span style='mso-spacerun:yes'>      </span>2164.8,
     2540sig:<span style='mso-spacerun:yes'>    </span>76.2 LG mix <span class=SpellE><span
     2541class=GramE>coeff</span></span><span class=GramE>.:</span><span
     2542style='mso-spacerun:yes'>      </span>1.0000<o:p></o:p></span></p>
     2543
     2544<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><o:p>&nbsp;</o:p></span></p>
     2545
     2546<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
    25802547style='mso-spacerun:yes'> </span>Histogram:<span style='mso-spacerun:yes'> 
    25812548</span>PWDR PBSO4.CWN Bank <span class=GramE>1<span style='mso-spacerun:yes'> 
    2582 </span>histogram</span> Id:<span style='mso-spacerun:yes'>  </span>0<o:p></o:p></span></h2>
    2583 
    2584 <h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
    2585 font-family:"Courier New";font-weight:normal'>---------------------------------------------------------------------------------------------------------------------------------------<o:p></o:p></span></h2>
    2586 
    2587 <h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
    2588 font-family:"Courier New";font-weight:normal'><span
    2589 style='mso-spacerun:yes'> </span>PWDR histogram weight factor = 1.000<o:p></o:p></span></h2>
    2590 
    2591 <h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
    2592 font-family:"Courier New";font-weight:normal'><span
     2549</span>histogram</span> Id:<span style='mso-spacerun:yes'>  </span>0<o:p></o:p></span></p>
     2550
     2551<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'>======================================================================================<o:p></o:p></span></p>
     2552
     2553<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
     2554style='mso-spacerun:yes'> </span>PWDR histogram weight factor = 1.000<o:p></o:p></span></p>
     2555
     2556<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
    25932557style='mso-spacerun:yes'> </span>Final refinement <span class=SpellE>wR</span>
    2594 = 5.07% on 2731 observations in this histogram<o:p></o:p></span></h2>
    2595 
    2596 <h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
    2597 font-family:"Courier New";font-weight:normal'><span
    2598 style='mso-spacerun:yes'> </span>Other residuals: R = 4.18%, <span
    2599 class=SpellE>Rb</span> = 4.20%, <span class=SpellE>wRb</span> = 4.88% <span
    2600 class=SpellE>wRmin</span> = 1.90%<o:p></o:p></span></h2>
    2601 
    2602 <h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
    2603 font-family:"Courier New";font-weight:normal'><span
     2558= 4.53% on 2870 observations in this histogram<o:p></o:p></span></p>
     2559
     2560<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
     2561style='mso-spacerun:yes'> </span>Other residuals: R = 3.82%, R-<span
     2562class=SpellE>bkg</span> = 3.75%, <span class=SpellE>wR-bkg</span> = 4.53% <span
     2563class=SpellE>wRmin</span> = 1.94%<o:p></o:p></span></p>
     2564
     2565<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
    26042566style='mso-spacerun:yes'> </span>Instrument type:<span
    2605 style='mso-spacerun:yes'>  </span>Debye-<span class=SpellE>Scherrer</span><o:p></o:p></span></h2>
    2606 
    2607 <h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
    2608 font-family:"Courier New";font-weight:normal'><o:p>&nbsp;</o:p></span></h2>
    2609 
    2610 <h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
    2611 font-family:"Courier New";font-weight:normal'><span
    2612 style='mso-spacerun:yes'> </span>Sample Parameters:<o:p></o:p></span></h2>
    2613 
    2614 <h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
    2615 font-family:"Courier New";font-weight:normal'><span
     2567style='mso-spacerun:yes'>  </span>Debye-<span class=SpellE>Scherrer</span><o:p></o:p></span></p>
     2568
     2569<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><o:p>&nbsp;</o:p></span></p>
     2570
     2571<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
     2572style='mso-spacerun:yes'> </span>Sample Parameters:<o:p></o:p></span></p>
     2573
     2574<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
    26162575style='mso-spacerun:yes'> </span><span class=GramE>names :</span><span
    26172576style='mso-spacerun:yes'>         </span>Scale<span
    26182577style='mso-spacerun:yes'>    </span>Absorption<span
    26192578style='mso-spacerun:yes'>     </span><span class=SpellE>DisplaceX</span><span
    2620 style='mso-spacerun:yes'>     </span><span class=SpellE>DisplaceY</span><o:p></o:p></span></h2>
    2621 
    2622 <h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
    2623 font-family:"Courier New";font-weight:normal'><span
    2624 style='mso-spacerun:yes'> </span>values:<span style='mso-spacerun:yes'>    
    2625 </span>9063.9562<span style='mso-spacerun:yes'>        </span>0.0000<span
     2579style='mso-spacerun:yes'>     </span><span class=SpellE>DisplaceY</span><o:p></o:p></span></p>
     2580
     2581<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
     2582style='mso-spacerun:yes'> </span><span class=GramE>values</span>:<span
     2583style='mso-spacerun:yes'>     </span>9189.5293<span
    26262584style='mso-spacerun:yes'>        </span>0.0000<span
    2627 style='mso-spacerun:yes'>    </span><span
    2628 style='mso-spacerun:yes'>    </span>0.0000<o:p></o:p></span></h2>
    2629 
    2630 <h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
    2631 font-family:"Courier New";font-weight:normal'><span
    2632 style='mso-spacerun:yes'> </span>sig <span class=GramE><span
    2633 style='mso-spacerun:yes'>  </span>:</span><span style='mso-spacerun:yes'>      
    2634 </span>31.4611<span
    2635 style='mso-spacerun:yes'>                                          </span><o:p></o:p></span></h2>
    2636 
    2637 <h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
    2638 font-family:"Courier New";font-weight:normal'><o:p>&nbsp;</o:p></span></h2>
    2639 
    2640 <h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
    2641 font-family:"Courier New";font-weight:normal'><span
    2642 style='mso-spacerun:yes'> </span>Instrument Parameters:<o:p></o:p></span></h2>
    2643 
    2644 <h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
    2645 font-family:"Courier New";font-weight:normal'><span
     2585style='mso-spacerun:yes'>     </span>3127.7042<span
     2586style='mso-spacerun:yes'>      </span>139.4222<o:p></o:p></span></p>
     2587
     2588<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
     2589style='mso-spacerun:yes'> </span><span class=GramE>sig</span><span
     2590style='mso-spacerun:yes'>   </span>:<span style='mso-spacerun:yes'>      
     2591</span>30.7115<span style='mso-spacerun:yes'>                    
     2592</span>47.0350<span style='mso-spacerun:yes'>       </span>60.2256<o:p></o:p></span></p>
     2593
     2594<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><o:p>&nbsp;</o:p></span></p>
     2595
     2596<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
     2597style='mso-spacerun:yes'> </span>Instrument Parameters:<o:p></o:p></span></p>
     2598
     2599<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
    26462600style='mso-spacerun:yes'> </span><span class=GramE>names :</span><span
     2601style='mso-spacerun:yes'>        </span>Bank<span
    26472602style='mso-spacerun:yes'>         </span>Lam<span style='mso-spacerun:yes'>   
    26482603</span><span class=SpellE>Polariz</span>.<span style='mso-spacerun:yes'>       
    26492604</span>SH/L<span style='mso-spacerun:yes'>           </span>U<span
    2650 style='mso-spacerun:yes'>           </span>V<span
     2605style='mso-spacerun:yes'>           </span>V<o:p></o:p></span></p>
     2606
     2607<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
     2608style='mso-spacerun:yes'> </span><span class=GramE>value :</span><span
     2609style='mso-spacerun:yes'>    </span>1.000000<span style='mso-spacerun:yes'>   
     2610</span>1.909000<span style='mso-spacerun:yes'>    </span>0.000000<span
     2611style='mso-spacerun:yes'>    </span>0.002000<span style='mso-spacerun:yes'> 
     2612</span>278.278442 -835.168970<o:p></o:p></span></p>
     2613
     2614<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
     2615style='mso-spacerun:yes'> </span><span class=GramE>sig</span><span
     2616style='mso-spacerun:yes'>   </span>:<span
     2617style='mso-spacerun:yes'>                                                   
     2618</span>5.905522<span style='mso-spacerun:yes'>   </span>13.306485<o:p></o:p></span></p>
     2619
     2620<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><o:p>&nbsp;</o:p></span></p>
     2621
     2622<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
     2623style='mso-spacerun:yes'> </span>Instrument Parameters:<o:p></o:p></span></p>
     2624
     2625<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
     2626style='mso-spacerun:yes'> </span><span class=GramE>names :</span><span
    26512627style='mso-spacerun:yes'>           </span>W<span
    2652 style='mso-spacerun:yes'>           </span>X<o:p></o:p></span></h2>
    2653 
    2654 <h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
    2655 font-family:"Courier New";font-weight:normal'><span
     2628style='mso-spacerun:yes'>           </span>X<span
     2629style='mso-spacerun:yes'>           </span>Y<span
     2630style='mso-spacerun:yes'>        </span>Zero<o:p></o:p></span></p>
     2631
     2632<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
    26562633style='mso-spacerun:yes'> </span><span class=GramE>value :</span><span
    2657 style='mso-spacerun:yes'>    </span>1.909000<span style='mso-spacerun:yes'>   
    2658 </span>0.000000<span style='mso-spacerun:yes'>    </span>0.002000<span
    2659 style='mso-spacerun:yes'>  </span>243.888154 -772.500296<span
    2660 style='mso-spacerun:yes'>  </span>788.232160<span style='mso-spacerun:yes'>   
    2661 </span>0.000000<o:p></o:p></span></h2>
    2662 
    2663 <h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
    2664 font-family:"Courier New";font-weight:normal'><span
    2665 style='mso-spacerun:yes'> </span>sig <span class=GramE><span
    2666 style='mso-spacerun:yes'>  </span>:</span><span
    2667 style='mso-spacerun:yes'>                                       
    2668 </span>5.698494<span style='mso-spacerun:yes'>   </span>13.206780<span
    2669 style='mso-spacerun:yes'>    </span>6.946070<span
    2670 style='mso-spacerun:yes'>            </span><o:p></o:p></span></h2>
    2671 
    2672 <h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
    2673 font-family:"Courier New";font-weight:normal'><o:p>&nbsp;</o:p></span></h2>
    2674 
    2675 <h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
    2676 font-family:"Courier New";font-weight:normal'><span
    2677 style='mso-spacerun:yes'> </span>Instrument Parameters:<o:p></o:p></span></h2>
    2678 
    2679 <h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
    2680 font-family:"Courier New";font-weight:normal'><span
    2681 style='mso-spacerun:yes'> </span><span class=GramE>names :</span><span
    2682 style='mso-spacerun:yes'>           </span>Y<span
    2683 style='mso-spacerun:yes'>        </span>Zero<o:p></o:p></span></h2>
    2684 
    2685 <h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
    2686 font-family:"Courier New";font-weight:normal'><span
     2634style='mso-spacerun:yes'>  </span>818.353393<span style='mso-spacerun:yes'>   
     2635</span>0.000000<span style='mso-spacerun:yes'>    </span>0.000000<span
     2636style='mso-spacerun:yes'>   </span>-0.001000<o:p></o:p></span></p>
     2637
     2638<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
     2639style='mso-spacerun:yes'> </span><span class=GramE>sig</span><span
     2640style='mso-spacerun:yes'>   </span>:<span style='mso-spacerun:yes'>   
     2641</span>6.846250<span
     2642style='mso-spacerun:yes'>                                    </span><o:p></o:p></span></p>
     2643
     2644<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><o:p>&nbsp;</o:p></span></p>
     2645
     2646<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
     2647style='mso-spacerun:yes'> </span>Background function:<span
     2648style='mso-spacerun:yes'>  </span><span class=SpellE>chebyschev</span><o:p></o:p></span></p>
     2649
     2650<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
    26872651style='mso-spacerun:yes'> </span><span class=GramE>value :</span><span
    2688 style='mso-spacerun:yes'>    </span>0.000000<span style='mso-spacerun:yes'>  
    2689 </span>-0.144397<o:p></o:p></span></h2>
    2690 
    2691 <h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
    2692 font-family:"Courier New";font-weight:normal'><span
    2693 style='mso-spacerun:yes'> </span>sig <span class=GramE><span
    2694 style='mso-spacerun:yes'>  </span>:</span><span
    2695 style='mso-spacerun:yes'>                </span>0.001048<o:p></o:p></span></h2>
    2696 
    2697 <h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
    2698 font-family:"Courier New";font-weight:normal'><o:p>&nbsp;</o:p></span></h2>
    2699 
    2700 <h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
    2701 font-family:"Courier New";font-weight:normal'><span
    2702 style='mso-spacerun:yes'> </span>Background function:<span
    2703 style='mso-spacerun:yes'>  </span><span class=SpellE>chebyschev</span><o:p></o:p></span></h2>
    2704 
    2705 <h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
    2706 font-family:"Courier New";font-weight:normal'><span
    2707 style='mso-spacerun:yes'> </span><span class=GramE>value :</span><span
    2708 style='mso-spacerun:yes'>      </span>225.9<span style='mso-spacerun:yes'>    
    2709 </span>35.87<span style='mso-spacerun:yes'>     </span>1.165<o:p></o:p></span></h2>
    2710 
    2711 <h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
    2712 font-family:"Courier New";font-weight:normal'><span
    2713 style='mso-spacerun:yes'> </span>sig <span class=GramE><span
    2714 style='mso-spacerun:yes'>  </span>:</span><span style='mso-spacerun:yes'>    
    2715 </span>0.4873<span style='mso-spacerun:yes'>    </span>0.7957<span
    2716 style='mso-spacerun:yes'>     </span>1.272<o:p></o:p></span></h2>
    2717 
    2718 <h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
    2719 font-family:"Courier New";font-weight:normal'><span
    2720 style='mso-spacerun:yes'> </span>Background sums: empirical 1.06e+03, Debye 0,
    2721 peaks 0, Total 1.06e+03<o:p></o:p></span></h2>
    2722 
    2723 <h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
    2724 font-family:"Courier New";font-weight:normal'><o:p>&nbsp;</o:p></span></h2>
    2725 
    2726 <h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
    2727 font-family:"Courier New";font-weight:normal'><span
     2652style='mso-spacerun:yes'>      </span>221.8<span style='mso-spacerun:yes'>    
     2653</span>36.03<span style='mso-spacerun:yes'>      </span>3.89<o:p></o:p></span></p>
     2654
     2655<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
     2656style='mso-spacerun:yes'> </span><span class=GramE>sig</span><span
     2657style='mso-spacerun:yes'>   </span>:<span style='mso-spacerun:yes'>    
     2658</span>0.4588<span style='mso-spacerun:yes'>     </span>0.767<span
     2659style='mso-spacerun:yes'>     </span>1.254<o:p></o:p></span></p>
     2660
     2661<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
     2662style='mso-spacerun:yes'> </span>Background sums: empirical 6.4e+05, Debye 0,
     2663peaks 0, Total 6.4e+05<o:p></o:p></span></p>
     2664
     2665<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><o:p>&nbsp;</o:p></span></p>
     2666
     2667<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
    27282668style='mso-spacerun:yes'> </span>Histogram:<span style='mso-spacerun:yes'> 
    27292669</span>PWDR PBSO4.XRA Bank <span class=GramE>1<span style='mso-spacerun:yes'> 
    2730 </span>histogram</span> Id:<span style='mso-spacerun:yes'>  </span>1<o:p></o:p></span></h2>
    2731 
    2732 <h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
    2733 font-family:"Courier New";font-weight:normal'>---------------------------------------------------------------------------------------------------------------------------------------<o:p></o:p></span></h2>
    2734 
    2735 <h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
    2736 font-family:"Courier New";font-weight:normal'><span
    2737 style='mso-spacerun:yes'> </span>PWDR histogram weight factor = 1.000<o:p></o:p></span></h2>
    2738 
    2739 <h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
    2740 font-family:"Courier New";font-weight:normal'><span
     2670</span>histogram</span> Id:<span style='mso-spacerun:yes'>  </span>1<o:p></o:p></span></p>
     2671
     2672<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'>======================================================================================<o:p></o:p></span></p>
     2673
     2674<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
     2675style='mso-spacerun:yes'> </span>PWDR histogram weight factor = 1.000<o:p></o:p></span></p>
     2676
     2677<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
    27412678style='mso-spacerun:yes'> </span>Final refinement <span class=SpellE>wR</span>
    2742 = 10.80% on 5797 observations in this histogram<o:p></o:p></span></h2>
    2743 
    2744 <h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
    2745 font-family:"Courier New";font-weight:normal'><span
    2746 style='mso-spacerun:yes'> </span>Other residuals: R = 8.17%, <span
    2747 class=SpellE>Rb</span> = 8.17%, <span class=SpellE>wRb</span> = 10.95% <span
    2748 class=SpellE>wRmin</span> = 4.88%<o:p></o:p></span></h2>
    2749 
    2750 <h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
    2751 font-family:"Courier New";font-weight:normal'><span
     2679= 11.00% on 6000 observations in this histogram<o:p></o:p></span></p>
     2680
     2681<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
     2682style='mso-spacerun:yes'> </span>Other residuals: R = 8.21%, R-<span
     2683class=SpellE>bkg</span> = 8.17%, <span class=SpellE>wR-bkg</span> = 11.00% <span
     2684class=SpellE>wRmin</span> = 4.94%<o:p></o:p></span></p>
     2685
     2686<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
    27522687style='mso-spacerun:yes'> </span>Instrument type:<span
    2753 style='mso-spacerun:yes'>  </span>Bragg-Brentano<o:p></o:p></span></h2>
    2754 
    2755 <h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
    2756 font-family:"Courier New";font-weight:normal'><o:p>&nbsp;</o:p></span></h2>
    2757 
    2758 <h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
    2759 font-family:"Courier New";font-weight:normal'><span
    2760 style='mso-spacerun:yes'> </span>Sample Parameters:<o:p></o:p></span></h2>
    2761 
    2762 <h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
    2763 font-family:"Courier New";font-weight:normal'><span
     2688style='mso-spacerun:yes'>  </span>Bragg-Brentano<o:p></o:p></span></p>
     2689
     2690<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><o:p>&nbsp;</o:p></span></p>
     2691
     2692<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
     2693style='mso-spacerun:yes'> </span>Resonant form factors:<o:p></o:p></span></p>
     2694
     2695<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
     2696style='mso-spacerun:yes'> </span>Element:<span style='mso-spacerun:yes'>      
     2697</span><span class=SpellE>Pb</span><span style='mso-spacerun:yes'>       
     2698</span>S<span style='mso-spacerun:yes'>        </span>O<o:p></o:p></span></p>
     2699
     2700<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
     2701style='mso-spacerun:yes'> </span><span class=GramE>f</span>'<span
     2702style='mso-spacerun:yes'>     </span>:<span style='mso-spacerun:yes'>  
     2703</span>-4.078<span style='mso-spacerun:yes'>    </span>0.333<span
     2704style='mso-spacerun:yes'>    </span>0.049<o:p></o:p></span></p>
     2705
     2706<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
     2707style='mso-spacerun:yes'> </span><span class=GramE>f</span>&quot;<span
     2708style='mso-spacerun:yes'>     </span>:<span style='mso-spacerun:yes'>   
     2709</span>8.501<span style='mso-spacerun:yes'>    </span>0.557<span
     2710style='mso-spacerun:yes'>    </span>0.032<o:p></o:p></span></p>
     2711
     2712<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><o:p>&nbsp;</o:p></span></p>
     2713
     2714<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
     2715style='mso-spacerun:yes'> </span>Sample Parameters:<o:p></o:p></span></p>
     2716
     2717<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
    27642718style='mso-spacerun:yes'> </span><span class=GramE>names :</span><span
    27652719style='mso-spacerun:yes'>         </span>Scale<span
     
    27672721</span>Transparency<span style='mso-spacerun:yes'>    </span><span
    27682722class=SpellE>SurfRoughA</span><span style='mso-spacerun:yes'>    </span><span
    2769 class=SpellE>SurfRoughB</span><o:p></o:p></span></h2>
    2770 
    2771 <h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
    2772 font-family:"Courier New";font-weight:normal'><span
    2773 style='mso-spacerun:yes'> </span>values:<span style='mso-spacerun:yes'>      
    2774 </span>10.1375<span style='mso-spacerun:yes'>       </span>74.6109<span
     2723class=SpellE>SurfRoughB</span><o:p></o:p></span></p>
     2724
     2725<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
     2726style='mso-spacerun:yes'> </span><span class=GramE>values</span>:<span
     2727style='mso-spacerun:yes'>       </span>10.1966<span
     2728style='mso-spacerun:yes'>       </span>76.8708<span
    27752729style='mso-spacerun:yes'>        </span>0.0000<span
    27762730style='mso-spacerun:yes'>        </span>0.0000<span
    2777 style='mso-spacerun:yes'>        </span>0.0000<o:p></o:p></span></h2>
    2778 
    2779 <h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
    2780 font-family:"Courier New";font-weight:normal'><span
    2781 style='mso-spacerun:yes'> </span>sig <span class=GramE><span
    2782 style='mso-spacerun:yes'>  </span>:</span><span style='mso-spacerun:yes'>   
    2783 </span><span style='mso-spacerun:yes'>    </span>0.0318<span
    2784 style='mso-spacerun:yes'>        </span>0.6693<span
    2785 style='mso-spacerun:yes'>                                          </span><o:p></o:p></span></h2>
    2786 
    2787 <h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
    2788 font-family:"Courier New";font-weight:normal'><o:p>&nbsp;</o:p></span></h2>
    2789 
    2790 <h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
    2791 font-family:"Courier New";font-weight:normal'><span
    2792 style='mso-spacerun:yes'> </span>Instrument Parameters:<o:p></o:p></span></h2>
    2793 
    2794 <h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
    2795 font-family:"Courier New";font-weight:normal'><span
    2796 style='mso-spacerun:yes'> </span><span class=GramE>names :</span>
    2797 I(L2)/I(L1)<span style='mso-spacerun:yes'>    </span><span class=SpellE>Polariz</span>.<span
    2798 style='mso-spacerun:yes'>        </span>SH/L<span
    2799 style='mso-spacerun:yes'>           </span>U<o:p></o:p></span></h2>
    2800 
    2801 <h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
    2802 font-family:"Courier New";font-weight:normal'><span
    2803 style='mso-spacerun:yes'> </span><span class=GramE>value :</span><span
    2804 style='mso-spacerun:yes'>    </span>0.500000<span style='mso-spacerun:yes'>   
    2805 </span>0.700000<span style='mso-spacerun:yes'>    </span>0.002000<span
    2806 style='mso-spacerun:yes'>    </span>5.358953<o:p></o:p></span></h2>
    2807 
    2808 <h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
    2809 font-family:"Courier New";font-weight:normal'><span
    2810 style='mso-spacerun:yes'> </span>sig <span class=GramE><span
    2811 style='mso-spacerun:yes'>  </span>:</span><span
    2812 style='mso-spacerun:yes'>                                        </span>0.813447<o:p></o:p></span></h2>
    2813 
    2814 <h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
    2815 font-family:"Courier New";font-weight:normal'><o:p>&nbsp;</o:p></span></h2>
    2816 
    2817 <h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
    2818 font-family:"Courier New";font-weight:normal'><span
    2819 style='mso-spacerun:yes'> </span>Instrument Parameters:<o:p></o:p></span></h2>
    2820 
    2821 <h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
    2822 font-family:"Courier New";font-weight:normal'><span
     2731style='mso-spacerun:yes'>        </span>0.0000<o:p></o:p></span></p>
     2732
     2733<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
     2734style='mso-spacerun:yes'> </span><span class=GramE>sig</span><span
     2735style='mso-spacerun:yes'>   </span>:<span style='mso-spacerun:yes'>       
     2736</span>0.0271<span style='mso-spacerun:yes'>        </span>0.6243<span
     2737style='mso-spacerun:yes'>                                          </span><o:p></o:p></span></p>
     2738
     2739<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><o:p>&nbsp;</o:p></span></p>
     2740
     2741<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
     2742style='mso-spacerun:yes'> </span>Instrument Parameters:<o:p></o:p></span></p>
     2743
     2744<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
    28232745style='mso-spacerun:yes'> </span><span class=GramE>names :</span><span
     2746style='mso-spacerun:yes'>           </span>U<span
    28242747style='mso-spacerun:yes'>           </span>V<span
    28252748style='mso-spacerun:yes'>           </span>W<span
    28262749style='mso-spacerun:yes'>           </span>X<span
    2827 style='mso-spacerun:yes'>           </span>Y<span
    2828 style='mso-spacerun:yes'>        </span>Zero<o:p></o:p></span></h2>
    2829 
    2830 <h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
    2831 font-family:"Courier New";font-weight:normal'><span
     2750style='mso-spacerun:yes'>           </span>Y<span style='mso-spacerun:yes'>    
     2751</span><span style='mso-spacerun:yes'>   </span>Zero<o:p></o:p></span></p>
     2752
     2753<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
    28322754style='mso-spacerun:yes'> </span><span class=GramE>value :</span><span
    2833 style='mso-spacerun:yes'>  </span>-22.386449<span style='mso-spacerun:yes'>  
    2834 </span>12.608670<span style='mso-spacerun:yes'>    </span>0.000000<span
     2755style='mso-spacerun:yes'>  </span>-17.638706<span style='mso-spacerun:yes'> 
     2756</span>-18.652344<span style='mso-spacerun:yes'>   </span>16.038029<span
    28352757style='mso-spacerun:yes'>    </span>0.000000<span style='mso-spacerun:yes'>   
    2836 </span>0.000000<o:p></o:p></span></h2>
    2837 
    2838 <h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
    2839 font-family:"Courier New";font-weight:normal'><span
    2840 style='mso-spacerun:yes'> </span>sig <span class=GramE><span
    2841 style='mso-spacerun:yes'>  </span>:</span><span style='mso-spacerun:yes'>   
    2842 </span>1.520339<span style='mso-spacerun:yes'>    </span>0.579480<span
    2843 style='mso-spacerun:yes'>                                    </span><o:p></o:p></span></h2>
    2844 
    2845 <h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
    2846 font-family:"Courier New";font-weight:normal'><o:p>&nbsp;</o:p></span></h2>
    2847 
    2848 <h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
    2849 font-family:"Courier New";font-weight:normal'><span
     2758</span>0.000000<span style='mso-spacerun:yes'>    </span>0.000000<o:p></o:p></span></p>
     2759
     2760<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
     2761style='mso-spacerun:yes'> </span><span class=GramE>sig</span><span
     2762style='mso-spacerun:yes'>   </span>:<span style='mso-spacerun:yes'>   
     2763</span>0.560028<span style='mso-spacerun:yes'>    </span>1.188957<span
     2764style='mso-spacerun:yes'>    </span>0.504758<span
     2765style='mso-spacerun:yes'>                                    </span><o:p></o:p></span></p>
     2766
     2767<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><o:p>&nbsp;</o:p></span></p>
     2768
     2769<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
    28502770style='mso-spacerun:yes'> </span>Background function:<span
    2851 style='mso-spacerun:yes'>  </span><span class=SpellE>chebyschev</span><o:p></o:p></span></h2>
    2852 
    2853 <h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
    2854 font-family:"Courier New";font-weight:normal'><span
     2771style='mso-spacerun:yes'>  </span><span class=SpellE>chebyschev</span><o:p></o:p></span></p>
     2772
     2773<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
    28552774style='mso-spacerun:yes'> </span><span class=GramE>value :</span><span
    2856 style='mso-spacerun:yes'>      </span>118.1<span style='mso-spacerun:yes'>     
    2857 </span>75.7<span style='mso-spacerun:yes'>     </span>59.92<o:p></o:p></span></h2>
    2858 
    2859 <h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
    2860 font-family:"Courier New";font-weight:normal'><span
    2861 style='mso-spacerun:yes'> </span>sig <span class=GramE><span
    2862 style='mso-spacerun:yes'>  </span>:</span><span style='mso-spacerun:yes'>    
    2863 </span>0.9865<span style='mso-spacerun:yes'>    </span>0.9919<span
    2864 style='mso-spacerun:yes'>     </span>1.618<o:p></o:p></span></h2>
    2865 
    2866 <h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
    2867 font-family:"Courier New";font-weight:normal'><span
    2868 style='mso-spacerun:yes'> </span>Background sums: empirical 1.16e+05, Debye 0,
    2869 peaks 0, Total 1.16e+05 <o:p></o:p></span></h2>
    2870 
    2871 <h2 style='margin-top:12.0pt;margin-right:0in;margin-bottom:12.0pt;margin-left:
    2872 0in'>Step 10. Fourier calculations and display</h2>
     2775style='mso-spacerun:yes'>      </span>112.2<span style='mso-spacerun:yes'>     
     2776</span>74.3<span style='mso-spacerun:yes'>     </span>67.68<o:p></o:p></span></p>
     2777
     2778<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
     2779style='mso-spacerun:yes'> </span><span class=GramE>sig</span><span
     2780style='mso-spacerun:yes'>   </span>:<span style='mso-spacerun:yes'>   </span><span
     2781style='mso-spacerun:yes'>  </span>0.8828<span style='mso-spacerun:yes'>   
     2782</span>0.8594<span style='mso-spacerun:yes'>     </span>1.503<o:p></o:p></span></p>
     2783
     2784<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
     2785style='mso-spacerun:yes'> </span>Background sums: empirical 8.08e+05, Debye 0,
     2786peaks 0, Total 8.08e+05</span><b><span style='font-size:9.0pt;font-family:"Courier New"'><o:p></o:p></span></b></p>
     2787
     2788<h2>Step 10. Fourier calculations and display</h2>
    28732789
    28742790<p class=MsoNormal>At the completion of the Rietveld refinement, one of the
     
    28792795
    28802796<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    2881  id="Picture_x0020_26" o:spid="_x0000_i1026" type="#_x0000_t75" style='width:681.75pt;
    2882  height:262.5pt;visibility:visible;mso-wrap-style:square'>
    2883  <v:imagedata src="Combined%20refinement_files/image012.png" o:title=""/>
    2884 </v:shape><![endif]--><![if !vml]><img width=909 height=350
    2885 src="Combined%20refinement_files/image012.png" v:shapes="Picture_x0020_26"><![endif]></span></p>
     2797 id="Picture_x0020_25" o:spid="_x0000_i1027" type="#_x0000_t75" style='width:468pt;
     2798 height:159pt;visibility:visible;mso-wrap-style:square'>
     2799 <v:imagedata src="Combined%20refinement_files/image035.png" o:title=""/>
     2800</v:shape><![endif]--><![if !vml]><img width=624 height=212
     2801src="Combined%20refinement_files/image036.png" v:shapes="Picture_x0020_25"><![endif]></span></p>
    28862802
    28872803<p class=MsoNormal>I’ve widened the window so you can see all the columns that
     
    28932809style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Select
    28942810<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    2895 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
    2896 Calibri;mso-bidi-theme-font:minor-latin'>Phases/PbSO4</span></b> from the <b
    2897 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    2898 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
    2899 Calibri;mso-bidi-theme-font:minor-latin'>GSAS-II data tree</span></b>. In the <b
    2900 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    2901 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
    2902 Calibri;mso-bidi-theme-font:minor-latin'>Fourier map controls</span></b>
    2903 section near the bottom, select <b style='mso-bidi-font-weight:normal'><span
    2904 style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    2905 mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
    2906 minor-latin'>Fobs</span></b> for the <b style='mso-bidi-font-weight:normal'><span
    2907 style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    2908 mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
     2811mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
     2812minor-latin'>Phases/PbSO4</span></b> from the <b style='mso-bidi-font-weight:
     2813normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
     2814minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>GSAS-II
     2815data tree</span></b>. In the <b style='mso-bidi-font-weight:normal'><span
     2816style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
     2817mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Fourier map
     2818controls</span></b> section near the bottom, select <b style='mso-bidi-font-weight:
     2819normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
     2820minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Fobs</span></b>
     2821for the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
     2822mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
    29092823minor-latin'>Map type</span></b>.</p>
    29102824
     
    29132827style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Select
    29142828<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    2915 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
    2916 Calibri;mso-bidi-theme-font:minor-latin'>PWDR PBSO4.CWN: BANK1</span></b> for
    2917 the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    2918 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
    2919 Calibri;mso-bidi-theme-font:minor-latin'>Reflection set</span></b>.</p>
     2829mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
     2830minor-latin'>PWDR PBSO4.CWN: BANK1</span></b> for the <b style='mso-bidi-font-weight:
     2831normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
     2832minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Reflection
     2833set</span></b>.</p>
    29202834
    29212835<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l0 level1 lfo6'><![if !supportLists]><span
     
    29232837style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Select
    29242838<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    2925 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
    2926 Calibri;mso-bidi-theme-font:minor-latin'>Compute/Fourier map</span></b> from
    2927 the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    2928 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
    2929 Calibri;mso-bidi-theme-font:minor-latin'>General</span></b> menu. A map will
    2930 immediately be calculated via fast Fourier transform techniques. If the project
    2931 is saved, this map will be included in the project file. The console gives a
    2932 few lines of output:</p>
    2933 
    2934 <p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
    2935 
    2936 <p class=MsoListParagraphCxSpMiddle><span style='font-size:8.0pt;font-family:
    2937 "Courier New"'>Fourier map time: 0.0470 no. elements: 30720<o:p></o:p></span></p>
    2938 
    2939 <p class=MsoListParagraphCxSpMiddle><span style='font-size:8.0pt;font-family:
    2940 "Courier New"'>Fobs computed: <span class=SpellE>rhomax</span> = 3.017 <span
    2941 class=SpellE>rhomin</span> = -0.437 sigma = 0.285<o:p></o:p></span></p>
    2942 
    2943 <p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
    2944 
    2945 <p class=MsoListParagraphCxSpMiddle>and the plot shows the structure (4 atoms)
    2946 and a green dot which is the highest density point in the map. NB: it might be
    2947 hidden underneath at atom.</p>
     2839mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
     2840minor-latin'>Compute/Fourier map</span></b> from the <b style='mso-bidi-font-weight:
     2841normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
     2842minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>General</span></b>
     2843menu. A map will immediately be calculated via fast Fourier transform
     2844techniques. If the project is saved, this map will be included in the project
     2845file. The console gives a few lines of output:</p>
     2846
     2847<p class=MsoListParagraphCxSpMiddle><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
     2848 id="Picture_x0020_26" o:spid="_x0000_i1026" type="#_x0000_t75" style='width:468pt;
     2849 height:71.25pt;visibility:visible;mso-wrap-style:square'>
     2850 <v:imagedata src="Combined%20refinement_files/image037.png" o:title=""/>
     2851</v:shape><![endif]--><![if !vml]><img width=624 height=95
     2852src="Combined%20refinement_files/image038.png" v:shapes="Picture_x0020_26"><![endif]></span><span
     2853class=GramE>and</span> the plot shows the structure (4 atoms) and a green dot
     2854which is the highest density point in the map. NB: it might be hidden
     2855underneath at atom.</p>
    29482856
    29492857<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l0 level1 lfo6'><![if !supportLists]><span
     
    29512859style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Select
    29522860<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    2953 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
    2954 Calibri;mso-bidi-theme-font:minor-latin'>Draw Options</span></b> in the <b
    2955 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    2956 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
    2957 Calibri;mso-bidi-theme-font:minor-latin'>Phase data for PbSO4</span></b>
    2958 window. Note the additional controls that have appeared</p>
     2861mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
     2862minor-latin'>Draw Options</span></b> in the <b style='mso-bidi-font-weight:
     2863normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
     2864minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Phase
     2865data for PbSO4</span></b> window. Note the additional controls that have
     2866appeared</p>
    29592867
    29602868<p class=MsoListParagraphCxSpMiddle><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    2961  id="Picture_x0020_27" o:spid="_x0000_i1025" type="#_x0000_t75" style='width:292.5pt;
    2962  height:363pt;visibility:visible;mso-wrap-style:square'>
    2963  <v:imagedata src="Combined%20refinement_files/image013.png" o:title=""/>
    2964 </v:shape><![endif]--><![if !vml]><img width=390 height=484
    2965 src="Combined%20refinement_files/image013.png" v:shapes="Picture_x0020_27"><![endif]></span></p>
     2869 id="Picture_x0020_28" o:spid="_x0000_i1025" type="#_x0000_t75" style='width:468pt;
     2870 height:252.75pt;visibility:visible;mso-wrap-style:square'>
     2871 <v:imagedata src="Combined%20refinement_files/image039.png" o:title=""/>
     2872</v:shape><![endif]--><![if !vml]><img width=624 height=337
     2873src="Combined%20refinement_files/image040.png" v:shapes="Picture_x0020_28"><![endif]></span></p>
    29662874
    29672875<p class=MsoListParagraphCxSpMiddle>You can lower the contour level and then
     
    29822890let’s try the same thing for the x-ray data. Select the <b style='mso-bidi-font-weight:
    29832891normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
    2984 minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;
    2985 mso-bidi-theme-font:minor-latin'>General</span></b> tab in <b style='mso-bidi-font-weight:
     2892minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>General</span></b>
     2893tab in <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
     2894mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
     2895minor-latin'>Phase data for PbSO4</span></b> window. Choose <b
     2896style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
     2897mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
     2898minor-latin'>PWDR PBSO4.XRA: BANK1</span></b> for the <b style='mso-bidi-font-weight:
    29862899normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
    2987 minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;
    2988 mso-bidi-theme-font:minor-latin'>Phase data for PbSO4</span></b> window. Choose
    2989 <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    2990 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
    2991 Calibri;mso-bidi-theme-font:minor-latin'>PWDR PBSO4.XRA: BANK1</span></b> for
    2992 the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    2993 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
    2994 Calibri;mso-bidi-theme-font:minor-latin'>Reflection set</span></b>. Then select
    2995 <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    2996 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
    2997 Calibri;mso-bidi-theme-font:minor-latin'>Compute/Fourier map</span></b> from
    2998 the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    2999 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
    3000 Calibri;mso-bidi-theme-font:minor-latin'>General</span></b> menu. A map will be
    3001 immediately calculated; this will replace the neutron map with the newly made
    3002 x-ray map. If the project is saved then this map will be in the project. The
    3003 plot will be redrawn showing the atoms and a small green dot.</p>
     2900minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Reflection
     2901set</span></b>. Then select <b style='mso-bidi-font-weight:normal'><span
     2902style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
     2903mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Compute/Fourier
     2904map</span></b> from the <b style='mso-bidi-font-weight:normal'><span
     2905style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
     2906mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>General</span></b>
     2907menu. A map will be immediately calculated; this will replace the neutron map
     2908with the newly made x-ray map. If the project is saved then this map will be in
     2909the project. The plot will be redrawn showing the atoms and a small green dot.</p>
    30042910
    30052911<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l0 level1 lfo6'><![if !supportLists]><span
     
    30072913style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Again
    30082914select <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    3009 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
    3010 Calibri;mso-bidi-theme-font:minor-latin'>Draw Options</span></b> tab, adjust
    3011 the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    3012 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
    3013 Calibri;mso-bidi-theme-font:minor-latin'>Contour level</span></b> and move the
    3014 drawing around to your liking.</p>
    3015 
    3016 <p class=MsoListParagraphCxSpMiddle>This time only the <span class=SpellE>Pb</span>
     2915mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
     2916minor-latin'>Draw Options</span></b> tab, adjust the <b style='mso-bidi-font-weight:
     2917normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
     2918minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Contour
     2919level</span></b> and move the drawing around to your liking.</p>
     2920
     2921<p class=MsoListParagraphCxSpLast>This time only the <span class=SpellE>Pb</span>
    30172922atoms can be seen in the density map, the S atoms are barely visible at the
    30182923lower contour level setting and the O atoms are almost invisible. This is also
     
    30212926and O (8 e<sup>-</sup>).</p>
    30222927
    3023 <p class=MsoListParagraphCxSpLast><o:p>&nbsp;</o:p></p>
    3024 
    30252928</div>
    30262929
  • Tutorials/CWCombined/Combined refinement_files/filelist.xml

    r1738 r3050  
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    1832 <o:File HRef="filelist.xml"/>
    1933</xml>
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