Changeset 2390 for Tutorials/LabData


Ignore:
Timestamp:
Jul 28, 2016 2:18:10 PM (5 years ago)
Author:
vondreele
Message:
 
Location:
Tutorials/LabData
Files:
2 edited

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  • Tutorials/LabData/Laboratory X.htm

    r1735 r2390  
    2323  <o:Author>Von Dreele</o:Author>
    2424  <o:LastAuthor>Von Dreele</o:LastAuthor>
    25   <o:Revision>20</o:Revision>
     25  <o:Revision>21</o:Revision>
    2626  <o:TotalTime>1666</o:TotalTime>
    2727  <o:Created>2012-05-08T16:04:00Z</o:Created>
    28   <o:LastSaved>2015-03-18T15:35:00Z</o:LastSaved>
     28  <o:LastSaved>2016-07-28T18:40:00Z</o:LastSaved>
    2929  <o:Pages>1</o:Pages>
    30   <o:Words>3164</o:Words>
    31   <o:Characters>18038</o:Characters>
     30  <o:Words>3163</o:Words>
     31  <o:Characters>18034</o:Characters>
    3232  <o:Company>Argonne National Laboratory</o:Company>
    3333  <o:Lines>150</o:Lines>
    3434  <o:Paragraphs>42</o:Paragraphs>
    35   <o:CharactersWithSpaces>21160</o:CharactersWithSpaces>
    36   <o:Version>15.00</o:Version>
     35  <o:CharactersWithSpaces>21155</o:CharactersWithSpaces>
     36  <o:Version>16.00</o:Version>
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    12921299Data - Fluroapatite</span><o:p></o:p></strong></h1>
    12931300
    1294 <p class=MsoNormal>In this tutorial you will refine the structure of <span
    1295 class=SpellE>fluoroapatite</span>, <span class=GramE>Ca<sub>5</sub>F(</span>PO<sub>4</sub>)<sub>3</sub>,
    1296 using constant wavelength laboratory X-ray powder diffraction data. At the
    1297 completion of the refinement you will then prepare a drawing of the <span
    1298 class=SpellE>fluoroapatite</span> structure. The structure is hexagonal with
    1299 four different kinds of atoms spread over seven different sites. The data was
    1300 taken on a conventional Bragg-Brentano powder diffractometer using <span
    1301 class=SpellE>CuK</span><sub><span style='font-family:Symbol'>a</span></sub>
     1301<p class=MsoNormal>In this tutorial you will refine the structure of
     1302fluoroapatite, Ca<sub>5</sub>F(PO<sub>4</sub>)<sub>3</sub>, using constant
     1303wavelength laboratory X-ray powder diffraction data. At the completion of the
     1304refinement you will then prepare a drawing of the fluoroapatite structure. The
     1305structure is hexagonal with four different kinds of atoms spread over seven
     1306different sites. The data was taken on a conventional Bragg-Brentano powder
     1307diffractometer using CuK<sub><span style='font-family:Symbol'>a</span></sub>
    13021308radiation.</p>
    13031309
     
    13201326file</span></b> menu item to read the data file into GSAS-II. This read option
    13211327is set to read any of the powder data formats (except neutron TOF time map
    1322 files) defined for GSAS (angles in <span class=SpellE>centidegrees</span>). The
    1323 <span class=SpellE><b style='mso-bidi-font-weight:normal'><span
     1328files) defined for GSAS (angles in centidegrees). The <b style='mso-bidi-font-weight:
     1329normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
     1330minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;
     1331mso-bidi-theme-font:minor-latin'>xye</span></b> format (angles in degrees) used
     1332by Topas, etc. can also be read via the <b style='mso-bidi-font-weight:normal'><span
    13241333style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    13251334mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
    1326 minor-latin'>xye</span></b></span> format (angles in degrees) used by <span
    1327 class=SpellE>Topas</span>, etc. can also be read via the <b style='mso-bidi-font-weight:
    1328 normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
    1329 minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;
    1330 mso-bidi-theme-font:minor-latin'>Import/Import Powder Data</span></b>
    1331 menus.<span style='mso-spacerun:yes'>  </span>Change the file directory to <b
    1332 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    1333 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
    1334 Calibri;mso-bidi-theme-font:minor-latin'>exercises/<span class=SpellE>LabData</span></span></b><span
     1335minor-latin'>Import/Import Powder Data</span></b> menus.<span
     1336style='mso-spacerun:yes'>  </span>Change the file directory to <b
     1337style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
     1338mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
     1339Calibri;mso-bidi-theme-font:minor-latin'>LabData/data</span></b><span
    13351340style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    13361341mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
     
    13511356mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
    13521357Calibri;mso-bidi-theme-font:minor-latin'>Open</span></b>. There will be a
    1353 Dialog box asking <span class=GramE><b style='mso-bidi-font-weight:normal'><span
     1358Dialog box asking <b style='mso-bidi-font-weight:normal'><span
    13541359style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    13551360mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
    1356 minor-latin'>Is</span></b></span><b style='mso-bidi-font-weight:normal'><span
    1357 style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    1358 mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
    1359 minor-latin'> this the file you want?</span></b> Press <span class=GramE><b
    1360 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    1361 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
    1362 Calibri;mso-bidi-theme-font:minor-latin'>Yes</span></b></span> button to
    1363 proceed.</p>
     1361minor-latin'>Is this the file you want?</span></b> Press <b style='mso-bidi-font-weight:
     1362normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
     1363minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;
     1364mso-bidi-theme-font:minor-latin'>Yes</span></b> button to proceed.</p>
    13641365
    13651366<p class=MsoListParagraphCxSpLast style='text-indent:-.25in;mso-list:l2 level1 lfo2'><![if !supportLists]><span
     
    14091410
    14101411<p class=MsoNormal>For this step we will take advantage of having an old GSAS
    1411 experiment file with all the parameters for <span class=SpellE>fluroapatite</span>
    1412 otherwise you’ll have to follow the steps used for the <a
    1413 href="Neutron%20CW%20Powder%20Data.htm">CW neutron example on garnet</a> with
    1414 the following information:</p>
    1415 
    1416 <p class=MsoNormal>Phase name = ‘<span class=SpellE>fap</span>’, Space group =
    1417 P 63/m, unit cell a = 9.372, c = 6.886</p>
     1412experiment file with all the parameters for fluroapatite otherwise you’ll have
     1413to follow the steps used for the <a href="Neutron%20CW%20Powder%20Data.htm">CW
     1414neutron example on garnet</a> with the following information:</p>
     1415
     1416<p class=MsoNormal>Phase name = ‘fap’, Space group = P 63/m, unit cell a =
     14179.372, c = 6.886</p>
    14181418
    14191419<p class=MsoNormal>Atom coordinates:</p>
     
    16521652</table>
    16531653
    1654 <p class=MsoNormal>To import the <span class=SpellE>fluroapatite</span> phase
    1655 information from the file FAP.EXP use the <b style='mso-bidi-font-weight:normal'><span
     1654<p class=MsoNormal>To import the fluroapatite phase information from the file
     1655FAP.EXP use the <b style='mso-bidi-font-weight:normal'><span style='font-family:
     1656"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
     1657minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin'>Import/Import
     1658Phase menu</span></b> menu to see a pulldown menu. Select <b style='mso-bidi-font-weight:
     1659normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
     1660minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;
     1661mso-bidi-theme-font:minor-latin'>from GSAS .EXP file. </span></b>The file
     1662selection dialog will still be set to the directory the data was found; click
     1663on <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
     1664mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
     1665Calibri;mso-bidi-theme-font:minor-latin'>FAP.EXP</span></b> and <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-font-family:
     1668Calibri;mso-bidi-theme-font:minor-latin'>Open</span></b> to open it. You will
     1669see an <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
     1670mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Is this the
     1671file you want?</span></b> dialog; press <b style='mso-bidi-font-weight:normal'><span
     1672style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
     1673mso-hansi-theme-font:minor-latin'>Yes</span></b> to proceed. A small dialog box
     1674with a phase name of ‘<b style='mso-bidi-font-weight:normal'><span
    16561675style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    16571676mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
    1658 minor-latin'>Import/Import Phase menu</span></b> <span class=SpellE>menu</span>
    1659 to see a pulldown menu. Select <b style='mso-bidi-font-weight:normal'><span
    1660 style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    1661 mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
    1662 minor-latin'>from GSAS .EXP file. </span></b>The file selection dialog will
    1663 still be set to the directory the data was found; click on <b style='mso-bidi-font-weight:
    1664 normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
    1665 minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;
    1666 mso-bidi-theme-font:minor-latin'>FAP.EXP</span></b> and <b style='mso-bidi-font-weight:
    1667 normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
    1668 minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;
    1669 mso-bidi-theme-font:minor-latin'>Open</span></b> to open it. You will see an <span
    1670 class=GramE><b style='mso-bidi-font-weight:normal'><span style='font-family:
    1671 "Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
    1672 minor-latin'>Is</span></b></span><b style='mso-bidi-font-weight:normal'><span
    1673 style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    1674 mso-hansi-theme-font:minor-latin'> this the file you want?</span></b> <span
    1675 class=GramE>dialog</span>; press <b style='mso-bidi-font-weight:normal'><span
    1676 style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    1677 mso-hansi-theme-font:minor-latin'>Yes</span></b> to proceed. A small dialog box
    1678 with a phase name of ‘<span class=SpellE><b style='mso-bidi-font-weight:normal'><span
    1679 style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    1680 mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
    1681 minor-latin'>fap</span></b></span>’ will appear. We didn’t change it so press <b
     1677minor-latin'>fap</span></b>’ will appear. We didn’t change it so press <b
    16821678style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    16831679mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
     
    16991695style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    17001696mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
    1701 Calibri;mso-bidi-theme-font:minor-latin'>Phase</span></b> entry of <span
    1702 class=SpellE><b style='mso-bidi-font-weight:normal'><span style='font-family:
    1703 "Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
    1704 minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin'>fap</span></b></span>.
    1705 Select it.to view the <span class=SpellE>fap</span> phase information</p>
     1697Calibri;mso-bidi-theme-font:minor-latin'>Phase</span></b> entry of <b
     1698style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
     1699mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
     1700Calibri;mso-bidi-theme-font:minor-latin'>fap</span></b>. Select it.to view the
     1701fap phase information</p>
    17061702
    17071703<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
     
    17631759"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
    17641760minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin'>9. </span></b>This
    1765 will put background points at the two limits and at equal spaces in <span
    1766 class=GramE>log(</span>2<span style='font-family:Symbol'>Q</span>) in between
    1767 so there are more where the background is changing most rapidly. A linear
    1768 interpolation is then used to compute the background for all points in the pattern
    1769 during the Rietveld refinement.</p>
     1761will put background points at the two limits and at equal spaces in log(2<span
     1762style='font-family:Symbol'>Q</span>) in between so there are more where the
     1763background is changing most rapidly. A linear interpolation is then used to
     1764compute the background for all points in the pattern during the Rietveld
     1765refinement.</p>
    17701766
    17711767<h2>Step 5 1<sup>st</sup> Rietveld refinement</h2>
     
    17821778mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
    17831779Calibri;mso-bidi-theme-font:minor-latin'>GSAS-II data tree</span></b> menu. You
    1784 will be asked for a project file name, we used ‘<span class=SpellE>f<b
    1785 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    1786 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
    1787 Calibri;mso-bidi-theme-font:minor-latin'>ap</span></b></span>’ and made the
    1788 file <span class=SpellE><b style='mso-bidi-font-weight:normal'><span
    1789 style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    1790 mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
    1791 minor-latin'>fap.gpx</span></b></span>. The refinement proceeds and when
    1792 complete (<span class=SpellE>Rwp</span> ~45.2%) a small dialog box will appear
    1793 asking <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
     1780will be asked for a project file name, we used ‘f<b style='mso-bidi-font-weight:
     1781normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
     1782minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;
     1783mso-bidi-theme-font:minor-latin'>ap</span></b>’ and made the file <b
     1784style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
     1785mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
     1786Calibri;mso-bidi-theme-font:minor-latin'>fap.gpx</span></b>. The refinement
     1787proceeds and when complete (Rwp ~45.2%) a small dialog box will appear asking <b
     1788style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    17941789mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
    17951790Calibri;mso-bidi-theme-font:minor-latin'>Load new result?</span></b> Press <b
     
    18171812style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    18181813mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
    1819 Calibri;mso-bidi-theme-font:minor-latin'>Phase</span></b> <span class=SpellE><b
    1820 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    1821 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
    1822 Calibri;mso-bidi-theme-font:minor-latin'>fap</span></b></span> and the sample displacement
    1823 is found on the <b style='mso-bidi-font-weight:normal'><span style='font-family:
     1814Calibri;mso-bidi-theme-font:minor-latin'>Phase</span></b> <b style='mso-bidi-font-weight:
     1815normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
     1816minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;
     1817mso-bidi-theme-font:minor-latin'>fap</span></b> and the sample displacement is
     1818found on the <b style='mso-bidi-font-weight:normal'><span style='font-family:
    18241819"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
    18251820minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin'>Sample
     
    19151910      cropbottom="8083f" cropleft="21159f" cropright="21533f"/>
    19161911    </v:shape><![endif]--><![if !vml]><img width=167 height=194
    1917     src="Laboratory%20X_files/image007.png" v:shapes="Picture_x0020_19"><![endif]></span></p>
     1912    src="Laboratory%20X_files/image024.png" v:shapes="Picture_x0020_19"><![endif]></span></p>
    19181913    </div>
    19191914    <![if !mso]></td>
     
    19311926src="Laboratory%20X_files/image008.png" v:shapes="Picture_x0020_25"><![endif]></span></p>
    19321927
    1933 <p class=MsoNormal><span class=GramE>noticeably</span> improved (<span
    1934 class=SpellE>Rwp</span> ~14.5%). Close inspection (see inset) shows that most
    1935 of the differences are in the widths of the peaks so we should refine
    1936 crystallite size and <span class=SpellE>mustrain</span> parameters next.</p>
     1928<p class=MsoNormal>noticeably improved (Rwp ~14.5%). Close inspection (see
     1929inset) shows that most of the differences are in the widths of the peaks so we
     1930should refine crystallite size and mustrain parameters next.</p>
    19371931
    19381932<h2>Step 7 3<sup>rd</sup> Rietveld refinement</h2>
     
    19411935style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    19421936mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
    1943 minor-latin'>Phases/<span class=SpellE>fap</span></span></b> item in the <b
    1944 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    1945 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
    1946 Calibri;mso-bidi-theme-font:minor-latin'>GSAS-II data tree</span></b> and then
    1947 select the <b style='mso-bidi-font-weight:normal'><span style='font-family:
    1948 "Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
    1949 minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin'>Data</span></b>
    1950 tab and set the refine flags for both size and <span class=SpellE>mustrain</span>.
    1951 The window should look like</p>
     1937minor-latin'>Phases/fap</span></b> item in the <b style='mso-bidi-font-weight:
     1938normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
     1939minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;
     1940mso-bidi-theme-font:minor-latin'>GSAS-II data tree</span></b> and then select
     1941the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
     1942mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
     1943Calibri;mso-bidi-theme-font:minor-latin'>Data</span></b> tab and set the refine
     1944flags for both size and mustrain. The window should look like</p>
    19521945
    19531946<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
     
    19651958mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
    19661959Calibri;mso-bidi-theme-font:minor-latin'>GSAS-II data tree</span></b> window.
    1967 Do not be alarmed about how the <span class=SpellE>Rwp</span> jumps around on
    1968 the progress bar; that is a consequence of how the <span class=SpellE>Levenberg</span>-Marquardt
    1969 algorithm does a least squares minimization. The result in the end is
    1970 noticeably better than before (<span class=SpellE>Rwp</span>=11.2%)</p>
     1960Do not be alarmed about how the Rwp jumps around on the progress bar; that is a
     1961consequence of how the Levenberg-Marquardt algorithm does a least squares
     1962minimization. The result in the end is noticeably better than before
     1963(Rwp=11.2%)</p>
    19711964
    19721965<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
     
    19821975style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    19831976mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
    1984 Calibri;mso-bidi-theme-font:minor-latin'>Phases/<span class=SpellE>fap</span> </span></b>and
    1985 the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
     1977Calibri;mso-bidi-theme-font:minor-latin'>Phases/fap </span></b>and the <b
     1978style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    19861979mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
    19871980Calibri;mso-bidi-theme-font:minor-latin'>Atoms</span></b> tab; the <b
    19881981style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    19891982mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
    1990 Calibri;mso-bidi-theme-font:minor-latin'>Phase data for <span class=SpellE>fap</span></span></b>
    1991 window will display</p>
     1983Calibri;mso-bidi-theme-font:minor-latin'>Phase data for fap</span></b> window
     1984will display</p>
    19921985
    19931986<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
     
    20442037mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
    20452038Calibri;mso-bidi-theme-font:minor-latin'>GSAS-II data tree</span></b> window.
    2046 The result is a bit better (<span class=SpellE>Rwp</span>=10.4%) and the plot
    2047 is pretty much the same as before</p>
     2039The result is a bit better (Rwp=10.4%) and the plot is pretty much the same as
     2040before</p>
    20482041
    20492042<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
     
    20542047src="Laboratory%20X_files/image014.png" v:shapes="Picture_x0020_30"><![endif]></span></p>
    20552048
    2056 <p class=MsoNormal><span class=GramE>and</span> the atom parameters are</p>
     2049<p class=MsoNormal>and the atom parameters are</p>
    20572050
    20582051<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    2059  id="_x0000_i1032" type="#_x0000_t75" style='width:525pt;height:225pt;
    2060  visibility:visible;mso-wrap-style:square'>
     2052 id="Picture_x0020_15" o:spid="_x0000_i1032" type="#_x0000_t75" style='width:525pt;
     2053 height:225pt;visibility:visible;mso-wrap-style:square'>
    20612054 <v:imagedata src="Laboratory%20X_files/image015.png" o:title=""/>
    20622055</v:shape><![endif]--><![if !vml]><img border=0 width=700 height=300
    2063 src="Laboratory%20X_files/image015.png" v:shapes="_x0000_i1032"><![endif]></span></p>
    2064 
    2065 <p class=MsoNormal>The refinement is now essentially complete. The file <span
    2066 class=SpellE>fap.lst</span> has the result of the last cycle of refinement with
    2067 values and <span class=SpellE>esds</span> for all the parameters</p>
     2056src="Laboratory%20X_files/image015.png" v:shapes="Picture_x0020_15"><![endif]></span></p>
     2057
     2058<p class=MsoNormal>The refinement is now essentially complete. The file fap.lst
     2059has the result of the last cycle of refinement with values and esds for all the
     2060parameters</p>
    20682061
    20692062<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
     
    20752068<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
    20762069font-family:"Courier New";font-weight:normal'><span
    2077 style='mso-spacerun:yes'> </span>Number of function calls: <span class=GramE>12<span
    2078 style='mso-spacerun:yes'>  </span>Number</span> of observations:<span
    2079 style='mso-spacerun:yes'>  </span>5751<span style='mso-spacerun:yes'> 
    2080 </span>Number of parameters:<span style='mso-spacerun:yes'>  </span>34<o:p></o:p></span></h2>
     2070style='mso-spacerun:yes'> </span>Number of function calls: 12<span
     2071style='mso-spacerun:yes'>  </span>Number of observations:<span
     2072style='mso-spacerun:yes'>  </span>5751<span style='mso-spacerun:yes'>  </span>Number
     2073of parameters:<span style='mso-spacerun:yes'>  </span>34<o:p></o:p></span></h2>
    20812074
    20822075<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
     
    20882081<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
    20892082font-family:"Courier New";font-weight:normal'><span
    2090 style='mso-spacerun:yes'> </span><span class=SpellE><span class=GramE>wR</span></span>
    2091 =<span style='mso-spacerun:yes'>   </span>10.38%, chi**2 =<span
    2092 style='mso-spacerun:yes'>      </span>19687.8, reduced chi**2 =<span
    2093 style='mso-spacerun:yes'>   </span>3.44<o:p></o:p></span></h2>
     2083style='mso-spacerun:yes'> </span>wR =<span style='mso-spacerun:yes'>  
     2084</span>10.38%, chi**2 =<span style='mso-spacerun:yes'>      </span>19687.8,
     2085reduced chi**2 =<span style='mso-spacerun:yes'>   </span>3.44<o:p></o:p></span></h2>
    20942086
    20952087<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
     
    21052097<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
    21062098font-family:"Courier New";font-weight:normal'><span
    2107 style='mso-spacerun:yes'> </span><span class=GramE>name<span
    2108 style='mso-spacerun:yes'>  </span>:</span><span
    2109 style='mso-spacerun:yes'>          </span>0::A0<o:p></o:p></span></h2>
    2110 
    2111 <h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
    2112 font-family:"Courier New";font-weight:normal'><span
    2113 style='mso-spacerun:yes'> </span><span class=GramE>value :</span><span
    2114 style='mso-spacerun:yes'>         </span>0.0152<o:p></o:p></span></h2>
    2115 
    2116 <h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
    2117 font-family:"Courier New";font-weight:normal'><span
    2118 style='mso-spacerun:yes'> </span><span class=GramE>sig</span><span
    2119 style='mso-spacerun:yes'>   </span>:<span style='mso-spacerun:yes'>        
    2120 </span>0.0000<o:p></o:p></span></h2>
     2099style='mso-spacerun:yes'> </span>name<span style='mso-spacerun:yes'> 
     2100</span>:<span style='mso-spacerun:yes'>          </span>0::A0<o:p></o:p></span></h2>
     2101
     2102<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
     2103font-family:"Courier New";font-weight:normal'><span
     2104style='mso-spacerun:yes'> </span>value :<span style='mso-spacerun:yes'>        
     2105</span>0.0152<o:p></o:p></span></h2>
     2106
     2107<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
     2108font-family:"Courier New";font-weight:normal'><span
     2109style='mso-spacerun:yes'> </span>sig<span style='mso-spacerun:yes'>  
     2110</span>:<span style='mso-spacerun:yes'>         </span>0.0000<o:p></o:p></span></h2>
    21212111
    21222112<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
     
    21302120font-family:"Courier New";font-weight:normal'><span
    21312121style='mso-spacerun:yes'> </span>Result for phase:<span
    2132 style='mso-spacerun:yes'>  </span><span class=SpellE>fap</span><o:p></o:p></span></h2>
     2122style='mso-spacerun:yes'>  </span>fap<o:p></o:p></span></h2>
    21332123
    21342124<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
     
    21382128<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
    21392129font-family:"Courier New";font-weight:normal'><span style='mso-spacerun:yes'> 
    2140 </span><span class=GramE>names :</span><span
    2141 style='mso-spacerun:yes'>            </span>A11<span
     2130</span>names :<span style='mso-spacerun:yes'>            </span>A11<span
    21422131style='mso-spacerun:yes'>            </span>A22<span
    21432132style='mso-spacerun:yes'>            </span>A33<span
    2144 style='mso-spacerun:yes'>            </span>A12<span
     2133style='mso-spacerun:yes'>        </span><span
     2134style='mso-spacerun:yes'>    </span>A12<span
    21452135style='mso-spacerun:yes'>            </span>A13<span
    21462136style='mso-spacerun:yes'>            </span>A23<o:p></o:p></span></h2>
     
    21482138<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
    21492139font-family:"Courier New";font-weight:normal'><span style='mso-spacerun:yes'> 
    2150 </span><span class=GramE>values</span>:<span style='mso-spacerun:yes'>   
    2151 </span>0.015180436<span style='mso-spacerun:yes'>    </span>0.015180436<span
     2140</span>values:<span style='mso-spacerun:yes'>    </span>0.015180436<span
     2141style='mso-spacerun:yes'>    </span>0.015180436<span
    21522142style='mso-spacerun:yes'>    </span>0.021090011<span
    21532143style='mso-spacerun:yes'>    </span>0.015180436<span
     
    21572147<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
    21582148font-family:"Courier New";font-weight:normal'><span style='mso-spacerun:yes'> 
    2159 </span><span class=SpellE><span class=GramE>esds</span></span><span
    2160 class=GramE><span style='mso-spacerun:yes'>  </span>:</span><span
     2149</span>esds<span style='mso-spacerun:yes'>  </span>:<span
    21612150style='mso-spacerun:yes'>    </span>0.000000320<span
    21622151style='mso-spacerun:yes'>                   </span>0.000000255<span
     
    21692158<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
    21702159font-family:"Courier New";font-weight:normal'><span style='mso-spacerun:yes'> 
    2171 </span><span class=GramE>names :</span><span
    2172 style='mso-spacerun:yes'>           </span>a<span
     2160</span>names :<span style='mso-spacerun:yes'>           </span>a<span
    21732161style='mso-spacerun:yes'>           </span>b<span
    2174 style='mso-spacerun:yes'>       </span><span
    2175 style='mso-spacerun:yes'>    </span>c<span style='mso-spacerun:yes'>      
    2176 </span>alpha<span style='mso-spacerun:yes'>        </span>beta<span
     2162style='mso-spacerun:yes'>           </span>c<span
     2163style='mso-spacerun:yes'>       </span>alpha<span
     2164style='mso-spacerun:yes'>        </span>beta<span
    21772165style='mso-spacerun:yes'>       </span>gamma<span
    21782166style='mso-spacerun:yes'>      </span>Volume<o:p></o:p></span></h2>
     
    21802168<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
    21812169font-family:"Courier New";font-weight:normal'><span style='mso-spacerun:yes'> 
    2182 </span><span class=GramE>values</span>:<span style='mso-spacerun:yes'>   
    2183 </span>9.371891<span style='mso-spacerun:yes'>    </span>9.371891<span
    2184 style='mso-spacerun:yes'>    </span>6.885914<span style='mso-spacerun:yes'>    
    2185 </span>90.0000<span style='mso-spacerun:yes'>     </span>90.0000<span
    2186 style='mso-spacerun:yes'>    </span>120.0000<span style='mso-spacerun:yes'>    
    2187 </span>523.777<o:p></o:p></span></h2>
     2170</span>values:<span style='mso-spacerun:yes'>    </span>9.371891<span
     2171style='mso-spacerun:yes'>    </span>9.371891<span style='mso-spacerun:yes'>   
     2172</span>6.885914<span style='mso-spacerun:yes'>     </span>90.0000<span
     2173style='mso-spacerun:yes'>     </span>90.0000<span style='mso-spacerun:yes'>   
     2174</span>120.0000<span style='mso-spacerun:yes'>     </span>523.777<o:p></o:p></span></h2>
    21882175
    21892176<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
    21902177font-family:"Courier New";font-weight:normal'><span style='mso-spacerun:yes'> 
    2191 </span><span class=SpellE><span class=GramE>esds</span></span><span
    2192 class=GramE><span style='mso-spacerun:yes'>  </span>:</span><span
     2178</span>esds<span style='mso-spacerun:yes'>  </span>:<span
    21932179style='mso-spacerun:yes'>    </span>0.000189<span
    21942180style='mso-spacerun:yes'>                </span>0.000042<span
    2195 style='mso-spacerun:yes'>                                          
    2196 </span>0.008<o:p></o:p></span></h2>
     2181style='mso-spacerun:yes'>                         </span><span
     2182style='mso-spacerun:yes'>                  </span>0.008<o:p></o:p></span></h2>
    21972183
    21982184<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
     
    22052191<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
    22062192font-family:"Courier New";font-weight:normal'><span style='mso-spacerun:yes'>  
    2207 </span><span class=GramE>name</span><span style='mso-spacerun:yes'>     
    2208 </span>x<span style='mso-spacerun:yes'>         </span>y<span
     2193</span>name<span style='mso-spacerun:yes'>      </span>x<span
     2194style='mso-spacerun:yes'>         </span>y<span
    22092195style='mso-spacerun:yes'>         </span>z<span style='mso-spacerun:yes'>     
    2210 </span><span class=SpellE>frac</span><span style='mso-spacerun:yes'>   </span><span
    2211 class=SpellE>Uiso</span><span style='mso-spacerun:yes'>     </span>U11<span
    2212 style='mso-spacerun:yes'>     </span>U22<span style='mso-spacerun:yes'>    
    2213 </span>U33<span style='mso-spacerun:yes'>     </span>U12<span
    2214 style='mso-spacerun:yes'>     </span>U13<span style='mso-spacerun:yes'>    
    2215 </span>U23<o:p></o:p></span></h2>
     2196</span>frac<span style='mso-spacerun:yes'>   </span>Uiso<span
     2197style='mso-spacerun:yes'>     </span>U11<span style='mso-spacerun:yes'>    
     2198</span>U22<span style='mso-spacerun:yes'>     </span>U33<span
     2199style='mso-spacerun:yes'>     </span>U12<span style='mso-spacerun:yes'>    
     2200</span>U13<span style='mso-spacerun:yes'>     </span>U23<o:p></o:p></span></h2>
    22162201
    22172202<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
     
    22252210<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
    22262211font-family:"Courier New";font-weight:normal'><span
    2227 style='mso-spacerun:yes'> </span><span class=GramE>values</span>: <span
    2228 style='mso-spacerun:yes'>  </span>0.33333<span style='mso-spacerun:yes'>  
    2229 </span>0.66667<span style='mso-spacerun:yes'>   </span>0.00202<span
    2230 style='mso-spacerun:yes'>   </span>1.000 0.00840<o:p></o:p></span></h2>
    2231 
    2232 <h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
    2233 font-family:"Courier New";font-weight:normal'><span
    2234 style='mso-spacerun:yes'> </span><span class=GramE>sig</span><span
    2235 style='mso-spacerun:yes'>   </span>:<span
    2236 style='mso-spacerun:yes'>                       </span>0.00030<span
    2237 style='mso-spacerun:yes'>         </span>0.00036<o:p></o:p></span></h2>
     2212style='mso-spacerun:yes'> </span>values:<span style='mso-spacerun:yes'>  
     2213</span>0.33333<span style='mso-spacerun:yes'>   </span>0.66667<span
     2214style='mso-spacerun:yes'>   </span>0.00202<span style='mso-spacerun:yes'>  
     2215</span>1.000 0.00840<o:p></o:p></span></h2>
     2216
     2217<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
     2218font-family:"Courier New";font-weight:normal'><span
     2219style='mso-spacerun:yes'> </span>sig<span style='mso-spacerun:yes'>  
     2220</span>:<span style='mso-spacerun:yes'>                      
     2221</span>0.00030<span style='mso-spacerun:yes'>         </span>0.00036<o:p></o:p></span></h2>
    22382222
    22392223<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
     
    22442228<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
    22452229font-family:"Courier New";font-weight:normal'><span
    2246 style='mso-spacerun:yes'> </span><span class=GramE>values</span>:<span
    2247 style='mso-spacerun:yes'>   </span>0.24161<span style='mso-spacerun:yes'>  
    2248 </span>0.99231<span style='mso-spacerun:yes'>   </span>0.25000<span
    2249 style='mso-spacerun:yes'>   </span>1.000 0.00712<o:p></o:p></span></h2>
    2250 
    2251 <h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
    2252 font-family:"Courier New";font-weight:normal'><span
    2253 style='mso-spacerun:yes'> </span><span class=GramE>sig</span><span
    2254 style='mso-spacerun:yes'>   </span>:<span style='mso-spacerun:yes'>  
    2255 </span>0.00016<span style='mso-spacerun:yes'>   </span>0.00019<span
    2256 style='mso-spacerun:yes'>                   </span>0.00029<o:p></o:p></span></h2>
     2230style='mso-spacerun:yes'> </span>values:<span style='mso-spacerun:yes'>  
     2231</span>0.24161<span style='mso-spacerun:yes'>   </span>0.99231<span
     2232style='mso-spacerun:yes'>   </span>0.25000<span style='mso-spacerun:yes'>  
     2233</span>1.000 0.00712<o:p></o:p></span></h2>
     2234
     2235<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
     2236font-family:"Courier New";font-weight:normal'><span
     2237style='mso-spacerun:yes'> </span>sig<span style='mso-spacerun:yes'>  
     2238</span>:<span style='mso-spacerun:yes'>   </span>0.00016<span
     2239style='mso-spacerun:yes'>   </span>0.00019<span
     2240style='mso-spacerun:yes'>                  </span><span
     2241style='mso-spacerun:yes'> </span>0.00029<o:p></o:p></span></h2>
    22572242
    22582243<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
     
    22632248<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
    22642249font-family:"Courier New";font-weight:normal'><span
    2265 style='mso-spacerun:yes'> </span><span class=GramE>values</span>:<span
    2266 style='mso-spacerun:yes'>   </span>0.39715<span style='mso-spacerun:yes'>  
    2267 </span>0.36781<span style='mso-spacerun:yes'>   </span>0.25000<span
    2268 style='mso-spacerun:yes'>   </span>1.000 0.00719<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><span class=GramE>sig</span><span
    2273 style='mso-spacerun:yes'>   </span>:<span style='mso-spacerun:yes'>  
    2274 </span>0.00020<span style='mso-spacerun:yes'>   </span>0.00019<span
     2250style='mso-spacerun:yes'> </span>values:<span style='mso-spacerun:yes'>  
     2251</span>0.39715<span style='mso-spacerun:yes'>   </span>0.36781<span
     2252style='mso-spacerun:yes'>   </span>0.25000<span style='mso-spacerun:yes'>  
     2253</span>1.000 0.00719<o:p></o:p></span></h2>
     2254
     2255<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
     2256font-family:"Courier New";font-weight:normal'><span
     2257style='mso-spacerun:yes'> </span>sig<span style='mso-spacerun:yes'>  
     2258</span>:<span style='mso-spacerun:yes'>   </span>0.00020<span
     2259style='mso-spacerun:yes'>   </span>0.00019<span
    22752260style='mso-spacerun:yes'>                   </span>0.00040<o:p></o:p></span></h2>
    22762261
     
    22822267<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
    22832268font-family:"Courier New";font-weight:normal'><span
    2284 style='mso-spacerun:yes'> </span><span class=GramE>values</span>:<span
    2285 style='mso-spacerun:yes'>   </span>0.00000<span style='mso-spacerun:yes'>  
    2286 </span>0.00000<span style='mso-spacerun:yes'>   </span>0.25000<span
    2287 style='mso-spacerun:yes'>   </span>1.000 0.01746<o:p></o:p></span></h2>
    2288 
    2289 <h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
    2290 font-family:"Courier New";font-weight:normal'><span
    2291 style='mso-spacerun:yes'> </span><span class=GramE>sig</span><span
    2292 style='mso-spacerun:yes'>   </span>:<span
    2293 style='mso-spacerun:yes'>                                       </span>0.00142<o:p></o:p></span></h2>
     2269style='mso-spacerun:yes'> </span>values:<span style='mso-spacerun:yes'>  
     2270</span>0.00000<span style='mso-spacerun:yes'>   </span>0.00000<span
     2271style='mso-spacerun:yes'>   </span>0.25000<span style='mso-spacerun:yes'>  
     2272</span>1.000 0.01746<o:p></o:p></span></h2>
     2273
     2274<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
     2275font-family:"Courier New";font-weight:normal'><span
     2276style='mso-spacerun:yes'> </span>sig<span style='mso-spacerun:yes'>  
     2277</span>:<span style='mso-spacerun:yes'>                                      
     2278</span>0.00142<o:p></o:p></span></h2>
    22942279
    22952280<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
     
    23002285<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
    23012286font-family:"Courier New";font-weight:normal'><span
    2302 style='mso-spacerun:yes'> </span><span class=GramE>values</span>:<span
    2303 style='mso-spacerun:yes'>   </span>0.32546<span style='mso-spacerun:yes'>  
    2304 </span>0.48503<span style='mso-spacerun:yes'>   </span>0.25000<span
    2305 style='mso-spacerun:yes'>   </span>1.000 0.00814<o:p></o:p></span></h2>
    2306 
    2307 <h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
    2308 font-family:"Courier New";font-weight:normal'><span
    2309 style='mso-spacerun:yes'> </span><span class=GramE>sig</span><span
    2310 style='mso-spacerun:yes'>   </span>:<span style='mso-spacerun:yes'>  
    2311 </span>0.00043<span style='mso-spacerun:yes'>   </span>0.00044<span
     2287style='mso-spacerun:yes'> </span>values:<span style='mso-spacerun:yes'>  
     2288</span>0.32546<span style='mso-spacerun:yes'>   </span>0.48503<span
     2289style='mso-spacerun:yes'>   </span>0.25000<span style='mso-spacerun:yes'>  
     2290</span>1.000 0.00814<o:p></o:p></span></h2>
     2291
     2292<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
     2293font-family:"Courier New";font-weight:normal'><span
     2294style='mso-spacerun:yes'> </span>sig<span style='mso-spacerun:yes'>  
     2295</span>:<span style='mso-spacerun:yes'>   </span>0.00043<span
     2296style='mso-spacerun:yes'>   </span>0.00044<span
    23122297style='mso-spacerun:yes'>                   </span>0.00105<o:p></o:p></span></h2>
    23132298
     
    23192304<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
    23202305font-family:"Courier New";font-weight:normal'><span
    2321 style='mso-spacerun:yes'> </span><span class=GramE>values</span>:<span
    2322 style='mso-spacerun:yes'>   </span>0.59033<span style='mso-spacerun:yes'>  
    2323 </span>0.46939<span style='mso-spacerun:yes'>   </span>0.25000<span
    2324 style='mso-spacerun:yes'>   </span>1.000 0.01114<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
    2328 style='mso-spacerun:yes'> </span><span class=GramE>sig</span><span
    2329 style='mso-spacerun:yes'>   </span>:<span style='mso-spacerun:yes'>  
    2330 </span>0.00045<span style='mso-spacerun:yes'>   </span>0.00048<span
     2306style='mso-spacerun:yes'> </span>values:<span style='mso-spacerun:yes'>  
     2307</span>0.59033<span style='mso-spacerun:yes'>   </span>0.46939<span
     2308style='mso-spacerun:yes'>   </span>0.25000<span style='mso-spacerun:yes'>  
     2309</span>1.000 0.01114<o:p></o:p></span></h2>
     2310
     2311<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
     2312font-family:"Courier New";font-weight:normal'><span
     2313style='mso-spacerun:yes'> </span>sig<span style='mso-spacerun:yes'>  
     2314</span>:<span style='mso-spacerun:yes'>   </span>0.00045<span
     2315style='mso-spacerun:yes'>   </span>0.00048<span
    23312316style='mso-spacerun:yes'>                   </span>0.00112<o:p></o:p></span></h2>
    23322317
     
    23382323<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
    23392324font-family:"Courier New";font-weight:normal'><span
    2340 style='mso-spacerun:yes'> </span><span class=GramE>values</span>:<span
    2341 style='mso-spacerun:yes'>   </span>0.33975<span style='mso-spacerun:yes'>  
    2342 </span>0.25900<span style='mso-spacerun:yes'>   </span>0.07097<span
    2343 style='mso-spacerun:yes'>   </span>1.000 0.01096<o:p></o:p></span></h2>
    2344 
    2345 <h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
    2346 font-family:"Courier New";font-weight:normal'><span
    2347 style='mso-spacerun:yes'> </span><span class=GramE>sig</span><span
    2348 style='mso-spacerun:yes'>   </span>:<span style='mso-spacerun:yes'>  
    2349 </span>0.00035<span style='mso-spacerun:yes'>   </span>0.00035<span
    2350 style='mso-spacerun:yes'>   </span>0.00035<span
    2351 style='mso-spacerun:yes'>         </span>0.00079<o:p></o:p></span></h2>
     2325style='mso-spacerun:yes'> </span>values:<span style='mso-spacerun:yes'>  
     2326</span>0.33975<span style='mso-spacerun:yes'>   </span>0.25900<span
     2327style='mso-spacerun:yes'>   </span>0.07097<span style='mso-spacerun:yes'>  
     2328</span>1.000 0.01096<o:p></o:p></span></h2>
     2329
     2330<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
     2331font-family:"Courier New";font-weight:normal'><span
     2332style='mso-spacerun:yes'> </span>sig<span style='mso-spacerun:yes'>  
     2333</span>:<span style='mso-spacerun:yes'>   </span>0.00035<span
     2334style='mso-spacerun:yes'>   </span>0.00035<span style='mso-spacerun:yes'>  
     2335</span>0.00035<span style='mso-spacerun:yes'>         </span>0.00079<o:p></o:p></span></h2>
    23522336
    23532337<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
     
    23562340<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
    23572341font-family:"Courier New";font-weight:normal'><span
    2358 style='mso-spacerun:yes'> </span>Phase:<span style='mso-spacerun:yes'>  </span><span
    2359 class=SpellE><span class=GramE>fap</span></span><span class=GramE><span
    2360 style='mso-spacerun:yes'>  </span>in</span> histogram:<span
     2342style='mso-spacerun:yes'> </span>Phase:<span style='mso-spacerun:yes'> 
     2343</span>fap<span style='mso-spacerun:yes'>  </span>in histogram:<span
    23612344style='mso-spacerun:yes'>  </span>PWDR FAP.XRA Bank 1<o:p></o:p></span></h2>
    23622345
     
    23802363style='mso-spacerun:yes'> </span>Size model:<span style='mso-spacerun:yes'>    
    23812364</span>isotropic equatorial:<span style='mso-spacerun:yes'>     </span>0.39088,
    2382 sig:<span style='mso-spacerun:yes'>  </span>0.0718 LG mix <span class=SpellE><span
    2383 class=GramE>coeff</span></span><span class=GramE>.:</span><span
     2365sig:<span style='mso-spacerun:yes'>  </span>0.0718 LG mix coeff.:<span
    23842366style='mso-spacerun:yes'>      </span>1.0000<o:p></o:p></span></h2>
    23852367
     
    23892371<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
    23902372font-family:"Courier New";font-weight:normal'><span
    2391 style='mso-spacerun:yes'> </span><span class=SpellE>Mustrain</span> model:
    2392 isotropic equatorial:<span style='mso-spacerun:yes'>    </span><span
    2393 style='mso-spacerun:yes'>   </span>961.3, sig:<span
    2394 style='mso-spacerun:yes'>    </span>25.8 LG mix <span class=SpellE><span
    2395 class=GramE>coeff</span></span><span class=GramE>.:</span><span
     2373style='mso-spacerun:yes'> </span>Mustrain model: isotropic equatorial:<span
     2374style='mso-spacerun:yes'>       </span>961.3, sig:<span
     2375style='mso-spacerun:yes'>    </span>25.8 LG mix coeff.:<span
    23962376style='mso-spacerun:yes'>      </span>1.0000<o:p></o:p></span></h2>
    23972377
     
    24022382font-family:"Courier New";font-weight:normal'><span
    24032383style='mso-spacerun:yes'> </span>Histogram:<span style='mso-spacerun:yes'> 
    2404 </span>PWDR FAP.XRA Bank <span class=GramE>1<span style='mso-spacerun:yes'> 
    2405 </span>histogram</span> Id:<span style='mso-spacerun:yes'>  </span>0<o:p></o:p></span></h2>
     2384</span>PWDR FAP.XRA Bank 1<span style='mso-spacerun:yes'>  </span>histogram
     2385Id:<span style='mso-spacerun:yes'>  </span>0<o:p></o:p></span></h2>
    24062386
    24072387<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
     
    24142394<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
    24152395font-family:"Courier New";font-weight:normal'><span
    2416 style='mso-spacerun:yes'> </span>Final refinement <span class=SpellE>wR</span>
    2417 = 10.38% on 5751 observations in this histogram<o:p></o:p></span></h2>
    2418 
    2419 <h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
    2420 font-family:"Courier New";font-weight:normal'><span
    2421 style='mso-spacerun:yes'> </span>Other residuals: R = 8.12%, <span
    2422 class=SpellE>Rb</span> = 8.36%, <span class=SpellE>wRb</span> = 10.23% <span
    2423 class=SpellE>wRmin</span> = 5.61%<o:p></o:p></span></h2>
     2396style='mso-spacerun:yes'> </span>Final refinement wR = 10.38% on 5751
     2397observations in this histogram<o:p></o:p></span></h2>
     2398
     2399<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
     2400font-family:"Courier New";font-weight:normal'><span
     2401style='mso-spacerun:yes'> </span>Other residuals: R = 8.12%, Rb = 8.36%, wRb =
     240210.23% wRmin = 5.61%<o:p></o:p></span></h2>
    24242403
    24252404<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
     
    24372416<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
    24382417font-family:"Courier New";font-weight:normal'><span
    2439 style='mso-spacerun:yes'> </span><span class=GramE>names :</span><span
    2440 style='mso-spacerun:yes'>         </span>Scale<span
    2441 style='mso-spacerun:yes'>    </span><span
    2442 style='mso-spacerun:yes'>     </span>Shift<span style='mso-spacerun:yes'> 
    2443 </span>Transparency<span style='mso-spacerun:yes'>    </span><span
    2444 class=SpellE>SurfRoughA</span><span style='mso-spacerun:yes'>    </span><span
    2445 class=SpellE>SurfRoughB</span><o:p></o:p></span></h2>
    2446 
    2447 <h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
    2448 font-family:"Courier New";font-weight:normal'><span
    2449 style='mso-spacerun:yes'> </span><span class=GramE>values</span>:<span
    2450 style='mso-spacerun:yes'>       </span>42.2873<span
    2451 style='mso-spacerun:yes'>       </span>83.9821<span
     2418style='mso-spacerun:yes'> </span>names :<span style='mso-spacerun:yes'>        
     2419</span>Scale<span style='mso-spacerun:yes'>         </span>Shift<span
     2420style='mso-spacerun:yes'>  </span>Transparency<span
     2421style='mso-spacerun:yes'>    </span>SurfRoughA<span
     2422style='mso-spacerun:yes'>    </span>SurfRoughB<o:p></o:p></span></h2>
     2423
     2424<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
     2425font-family:"Courier New";font-weight:normal'><span
     2426style='mso-spacerun:yes'> </span>values:<span style='mso-spacerun:yes'>      
     2427</span>42.2873<span style='mso-spacerun:yes'>       </span>83.9821<span
    24522428style='mso-spacerun:yes'>        </span>0.0000<span
    2453 style='mso-spacerun:yes'>        </span>0.0000<span
    2454 style='mso-spacerun:yes'>        </span>0.0000<o:p></o:p></span></h2>
    2455 
    2456 <h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
    2457 font-family:"Courier New";font-weight:normal'><span
    2458 style='mso-spacerun:yes'> </span><span class=GramE>sig</span><span
    2459 style='mso-spacerun:yes'>   </span>:<span style='mso-spacerun:yes'>       
    2460 </span>0.1442<span style='mso-spacerun:yes'>        </span>0.3609<span
     2429style='mso-spacerun:yes'>        </span>0.0000<span style='mso-spacerun:yes'>  
     2430</span><span style='mso-spacerun:yes'>     </span>0.0000<o:p></o:p></span></h2>
     2431
     2432<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
     2433font-family:"Courier New";font-weight:normal'><span
     2434style='mso-spacerun:yes'> </span>sig<span style='mso-spacerun:yes'>  
     2435</span>:<span style='mso-spacerun:yes'>        </span>0.1442<span
     2436style='mso-spacerun:yes'>        </span>0.3609<span
    24612437style='mso-spacerun:yes'>                                          </span><o:p></o:p></span></h2>
    24622438
     
    24712447<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
    24722448font-family:"Courier New";font-weight:normal'><span
    2473 style='mso-spacerun:yes'> </span><span class=GramE>value :</span><span
    2474 style='mso-spacerun:yes'>      </span>623.5<span style='mso-spacerun:yes'>    
    2475 </span>405.2<span style='mso-spacerun:yes'>     </span>262.1<span
    2476 style='mso-spacerun:yes'>       </span>154<span style='mso-spacerun:yes'>    
    2477 </span>104.5<span style='mso-spacerun:yes'>     </span>71.38<span
    2478 style='mso-spacerun:yes'>     </span>50.48<span style='mso-spacerun:yes'>    
    2479 </span>49.97<span style='mso-spacerun:yes'>     </span>59.71<o:p></o:p></span></h2>
    2480 
    2481 <h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
    2482 font-family:"Courier New";font-weight:normal'><span
    2483 style='mso-spacerun:yes'> </span><span class=GramE>sig</span><span
    2484 style='mso-spacerun:yes'>   </span>:<span style='mso-spacerun:yes'>      
    2485 </span>5.36<span style='mso-spacerun:yes'>     </span>3.124<span
    2486 style='mso-spacerun:yes'>     </span>2.364<span style='mso-spacerun:yes'>    
    2487 </span>1.785<span style='mso-spacerun:yes'>     </span>1.334<span
    2488 style='mso-spacerun:yes'>     </span>1.016<span style='mso-spacerun:yes'>   
    2489 </span>0.9211<span style='mso-spacerun:yes'>     </span>1.141<span
    2490 style='mso-spacerun:yes'>     </span>1.451<o:p></o:p></span></h2>
     2449style='mso-spacerun:yes'> </span>value :<span style='mso-spacerun:yes'>     
     2450</span>623.5<span style='mso-spacerun:yes'>     </span>405.2<span
     2451style='mso-spacerun:yes'>     </span>262.1<span style='mso-spacerun:yes'>      
     2452</span>154<span style='mso-spacerun:yes'>     </span>104.5<span
     2453style='mso-spacerun:yes'>     </span>71.38<span style='mso-spacerun:yes'>    
     2454</span>50.48<span style='mso-spacerun:yes'>     </span>49.97<span
     2455style='mso-spacerun:yes'>     </span>59.71<o:p></o:p></span></h2>
     2456
     2457<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
     2458font-family:"Courier New";font-weight:normal'><span
     2459style='mso-spacerun:yes'> </span>sig<span style='mso-spacerun:yes'>  
     2460</span>:<span style='mso-spacerun:yes'>       </span>5.36<span
     2461style='mso-spacerun:yes'>     </span>3.124<span style='mso-spacerun:yes'>    
     2462</span>2.364<span style='mso-spacerun:yes'>     </span>1.785<span
     2463style='mso-spacerun:yes'>     </span>1.334<span style='mso-spacerun:yes'>    
     2464</span>1.016<span style='mso-spacerun:yes'>    </span>0.9211<span
     2465style='mso-spacerun:yes'>     </span>1.141<span style='mso-spacerun:yes'>    
     2466</span>1.451<o:p></o:p></span></h2>
    24912467
    24922468<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
     
    24982474
    24992475<p class=MsoNormal>What we like to show is the unit cell contents with the PO<sub>4</sub><sup>-3</sup>
    2500 ions as <span class=SpellE>tetrahedra</span> and the Ca and F atoms as balls.
    2501 Begin by finding <b style='mso-bidi-font-weight:normal'><span style='font-family:
     2476ions as tetrahedra and the Ca and F atoms as balls. Begin by finding <b
     2477style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
     2478mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
     2479Calibri;mso-bidi-theme-font:minor-latin'>Phases/fap</span></b> in <b
     2480style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
     2481mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
     2482Calibri;mso-bidi-theme-font:minor-latin'>GSAS-II data tree</span></b> and
     2483selecting the <b style='mso-bidi-font-weight:normal'><span style='font-family:
    25022484"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
    2503 minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin'>Phases/<span
    2504 class=SpellE>fap</span></span></b> in <b style='mso-bidi-font-weight:normal'><span
     2485minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin'>Drawing
     2486Options</span></b> tab. The <b style='mso-bidi-font-weight:normal'><span
    25052487style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    25062488mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
    2507 minor-latin'>GSAS-II data tree</span></b> and selecting the <b
    2508 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    2509 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
    2510 Calibri;mso-bidi-theme-font:minor-latin'>Drawing Options</span></b> tab. The <b
    2511 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    2512 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
    2513 Calibri;mso-bidi-theme-font:minor-latin'>Phase data for <span class=SpellE>fap</span></span></b>
    2514 window shows <b style='mso-bidi-font-weight:normal'><span style='font-family:
    2515 "Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
    2516 minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin'>Drawing
    2517 controls</span></b></p>
     2489minor-latin'>Phase data for fap</span></b> window shows <b style='mso-bidi-font-weight:
     2490normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
     2491minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;
     2492mso-bidi-theme-font:minor-latin'>Drawing controls</span></b></p>
    25182493
    25192494<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    2520  id="_x0000_i1031" type="#_x0000_t75" style='width:292.5pt;height:327pt;
    2521  visibility:visible;mso-wrap-style:square'>
     2495 id="Picture_x0020_16" o:spid="_x0000_i1031" type="#_x0000_t75" style='width:292.5pt;
     2496 height:327pt;visibility:visible;mso-wrap-style:square'>
    25222497 <v:imagedata src="Laboratory%20X_files/image016.png" o:title=""/>
    25232498</v:shape><![endif]--><![if !vml]><img border=0 width=390 height=436
    2524 src="Laboratory%20X_files/image016.png" v:shapes="_x0000_i1031"><![endif]></span></p>
    2525 
    2526 <p class=MsoNormal>The plot will show a new tab marked <span class=SpellE><b
    2527 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    2528 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
    2529 Calibri;mso-bidi-theme-font:minor-latin'>fap</span></b></span> showing some
    2530 balls in various colors. A unit cell box is drawn with 3 colored edges (Red,
    2531 Green &amp; Blue for a, b, c axes, respectively). A multicolored (RGB, again) 3D
    2532 cross is at the center of the plot.</p>
     2499src="Laboratory%20X_files/image016.png" v:shapes="Picture_x0020_16"><![endif]></span></p>
     2500
     2501<p class=MsoNormal>The plot will show a new tab marked <b style='mso-bidi-font-weight:
     2502normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
     2503minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;
     2504mso-bidi-theme-font:minor-latin'>fap</span></b> showing some balls in various
     2505colors. A unit cell box is drawn with 3 colored edges (Red, Green &amp; Blue
     2506for a, b, c axes, respectively). A multicolored (RGB, again) 3D cross is at the
     2507center of the plot.</p>
    25332508
    25342509<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
     
    25382513  cropbottom="18161f" cropleft="42255f" cropright="8056f"/>
    25392514</v:shape><![endif]--><![if !vml]><img border=0 width=490 height=419
    2540 src="Laboratory%20X_files/image018.jpg" v:shapes="Picture_x0020_1"><![endif]></span></p>
     2515src="Laboratory%20X_files/image025.jpg" v:shapes="Picture_x0020_1"><![endif]></span></p>
    25412516
    25422517<p class=MsoNormal>Notice the slider controls in <b style='mso-bidi-font-weight:
     
    26182593style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    26192594mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
    2620 minor-latin'>Draw Atoms</span></b> table will have all of them listed. The <span
    2621 class=SpellE><b style='mso-bidi-font-weight:normal'><span style='font-family:
    2622 "Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
    2623 minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin'>Sym</span></b></span><b
    2624 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    2625 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
    2626 Calibri;mso-bidi-theme-font:minor-latin'> Op</span></b> column in the table
    2627 shows the symmetry operator number and unit cell translation used to generate
    2628 that position.</p>
     2595minor-latin'>Draw Atoms</span></b> table will have all of them listed. The <b
     2596style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
     2597mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
     2598Calibri;mso-bidi-theme-font:minor-latin'>Sym Op</span></b> column in the table shows
     2599the symmetry operator number and unit cell translation used to generate that
     2600position.</p>
    26292601
    26302602<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l0 level1 lfo4'><![if !supportLists]><span
     
    26792651Calibri;mso-bidi-theme-font:minor-latin'>Draw Atoms</span></b> menu. A small
    26802652dialog bow will appear with a list of possible atom drawing styles. Notice the
    2681 first one is blank; that will cause the atom to not be drawn. Select <span
    2682 class=SpellE><b style='mso-bidi-font-weight:normal'><span style='font-family:
    2683 "Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
    2684 minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin'>polyhedra</span></b></span>
    2685 and press <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
     2653first one is blank; that will cause the atom to not be drawn. Select <b
     2654style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
     2655mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
     2656Calibri;mso-bidi-theme-font:minor-latin'>polyhedra</span></b> and press <b
     2657style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    26862658mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
    26872659Calibri;mso-bidi-theme-font:minor-latin'>OK</span></b>. Each <b
     
    26982670normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
    26992671minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;
    2700 mso-bidi-theme-font:minor-latin'>O</span></b> <span class=GramE>atoms.</span></p>
     2672mso-bidi-theme-font:minor-latin'>O</span></b> atoms.</p>
    27012673
    27022674<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l0 level1 lfo4'><![if !supportLists]><span
     
    27092681style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    27102682mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
    2711 minor-latin'>OK</span></b>; the O atoms will vanish leaving some odd <span
    2712 class=SpellE>polyhedra</span> and the Ca and F atoms.</p>
     2683minor-latin'>OK</span></b>; the O atoms will vanish leaving some odd polyhedra
     2684and the Ca and F atoms.</p>
    27132685
    27142686<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l0 level1 lfo4'><![if !supportLists]><span
     
    27272699style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    27282700mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
    2729 minor-latin'>Enter</span></b>; the odd <span class=SpellE>polyhedra</span> will
    2730 immediately change to tetrahedra.</p>
     2701minor-latin'>Enter</span></b>; the odd polyhedra will immediately change to
     2702tetrahedra.</p>
    27312703
    27322704<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l0 level1 lfo4'><![if !supportLists]><span
     
    27832755style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    27842756mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
    2785 Calibri;mso-bidi-theme-font:minor-latin'>Define Custom Colors</span></b>, move the
    2786 cross around on the spectrum display, set the vertical slider for the
    2787 luminosity (<span class=SpellE><b style='mso-bidi-font-weight:normal'><span
     2757Calibri;mso-bidi-theme-font:minor-latin'>Define Custom Colors</span></b>, move
     2758the cross around on the spectrum display, set the vertical slider for the
     2759luminosity (<b style='mso-bidi-font-weight:normal'><span style='font-family:
     2760"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
     2761minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin'>ColorSolid</span></b>
     2762will show the result), and then press <b style='mso-bidi-font-weight:normal'><span
    27882763style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    27892764mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
    2790 minor-latin'>ColorSolid</span></b></span> will show the result), and then press
    2791 <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    2792 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
    2793 Calibri;mso-bidi-theme-font:minor-latin'>OK</span></b>. The drawing will now
    2794 show that color for the atoms and the color will appear in the <b
    2795 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    2796 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
    2797 Calibri;mso-bidi-theme-font:minor-latin'>Draw Atoms</span></b> table. If you
    2798 don’t like your colors select <b style='mso-bidi-font-weight:normal'><span
     2765minor-latin'>OK</span></b>. The drawing will now show that color for the atoms
     2766and the color will appear in the <b style='mso-bidi-font-weight:normal'><span
    27992767style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    28002768mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
    2801 minor-latin'>Edit/Reset atom colors</span></b> to put them back to their
    2802 default colors. In my drawing I’ve made the Ca atoms a medium gray</p>
     2769minor-latin'>Draw Atoms</span></b> table. If you don’t like your colors select <b
     2770style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
     2771mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
     2772Calibri;mso-bidi-theme-font:minor-latin'>Edit/Reset atom colors</span></b> to
     2773put them back to their default colors. In my drawing I’ve made the Ca atoms a
     2774medium gray</p>
    28032775
    28042776<p class=MsoNormal style='margin-left:.25in'><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
     
    28072779 <v:imagedata src="Laboratory%20X_files/image021.png" o:title=""/>
    28082780</v:shape><![endif]--><![if !vml]><img border=0 width=582 height=496
    2809 src="Laboratory%20X_files/image022.png" v:shapes="Picture_x0020_288"><![endif]></span></p>
     2781src="Laboratory%20X_files/image026.png" v:shapes="Picture_x0020_288"><![endif]></span></p>
    28102782
    28112783<h2>Step 10. Calculate bond distances and angles</h2>
    28122784
    2813 <p class=MsoNormal>GSAS-II will compute all the distances and angles among all
    2814 the atoms you select in the Atoms table with controls on the range of atom-atom
     2785<p class=MsoNormal>GSAS-II will compute all the distances and angles among all the
     2786atoms you select in the Atoms table with controls on the range of atom-atom
    28152787distances to consider either globally or by atom type. </p>
    28162788
     
    28232795tab in <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    28242796mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
    2825 Calibri;mso-bidi-theme-font:minor-latin'>Phases/<span class=SpellE>fap</span></span></b>.</p>
     2797Calibri;mso-bidi-theme-font:minor-latin'>Phases/fap</span></b>.</p>
    28262798
    28272799<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l1 level1 lfo6'><![if !supportLists]><span
    28282800style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>2.<span
    28292801style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Select
    2830 the first Ca atoms by clicking on its row label (<span class=GramE>an</span> “<b
    2831 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    2832 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
    2833 Calibri;mso-bidi-theme-font:minor-latin'>0</span></b>”). Add to the selection
    2834 the other Ca atom and the P atom in the same way with the Ctrl key down; all
    2835 will be highlighted in blue.</p>
     2802the first Ca atoms by clicking on its row label (an “<b style='mso-bidi-font-weight:
     2803normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
     2804minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;
     2805mso-bidi-theme-font:minor-latin'>0</span></b>”). Add to the selection the other
     2806Ca atom and the P atom in the same way with the Ctrl key down; all will be
     2807highlighted in blue.</p>
    28362808
    28372809<p class=MsoListParagraphCxSpLast style='text-indent:-.25in;mso-list:l1 level1 lfo6'><![if !supportLists]><span
     
    28692841mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
    28702842minor-latin'>OK</span></b>. GSAS-II will then display on the console formatted
    2871 tables of individual atom distances and angles with <span class=SpellE>esds</span>
    2872 as appropriate for the two Ca atoms and the P atom.</p>
     2843tables of individual atom distances and angles with esds as appropriate for the
     2844two Ca atoms and the P atom.</p>
    28732845
    28742846<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'>********************************************************************************<o:p></o:p></span></p>
    28752847
    28762848<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
    2877 style='mso-spacerun:yes'>   </span>Interatomic Distances and Angles for phase <span
    2878 class=SpellE>fap</span><o:p></o:p></span></p>
     2849style='mso-spacerun:yes'>   </span>Interatomic Distances and Angles for phase
     2850fap<o:p></o:p></span></p>
    28792851
    28802852<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'>********************************************************************************<o:p></o:p></span></p>
     
    28862858
    28872859<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
    2888 style='mso-spacerun:yes'> </span>The lattice is centrosymmetric primitive
    2889 hexagonal<o:p></o:p></span></p>
     2860style='mso-spacerun:yes'> </span>The lattice is centrosymmetric primitive hexagonal<o:p></o:p></span></p>
    28902861
    28912862<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
     
    28992870
    29002871<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
    2901 style='mso-spacerun:yes'> </span>The inversion center is located at 0<span
    2902 class=GramE>,0,0</span><o:p></o:p></span></p>
     2872style='mso-spacerun:yes'> </span>The inversion center is located at 0,0,0<o:p></o:p></span></p>
    29032873
    29042874<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><o:p>&nbsp;</o:p></span></p>
     
    29102880
    29112881<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
    2912 style='mso-spacerun:yes'> </span><span class=GramE>( 1</span>)<span
    2913 style='mso-spacerun:yes'>     </span>X,<span style='mso-spacerun:yes'>    
    2914 </span>Y,<span style='mso-spacerun:yes'>     </span>Z<span
    2915 style='mso-spacerun:yes'>       </span>( 2)<span style='mso-spacerun:yes'>  
    2916 </span>X-Y,<span style='mso-spacerun:yes'>  </span><span
    2917 style='mso-spacerun:yes'>   </span>X, 1/2+Z<o:p></o:p></span></p>
    2918 
    2919 <p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
    2920 style='mso-spacerun:yes'> </span><span class=GramE>( 3</span>)<span
    2921 style='mso-spacerun:yes'>    </span>-Y,<span style='mso-spacerun:yes'>  
    2922 </span>X-Y,<span style='mso-spacerun:yes'>     </span>Z<span
    2923 style='mso-spacerun:yes'>       </span>( 4)<span style='mso-spacerun:yes'>   
    2924 </span>-X,<span style='mso-spacerun:yes'>    </span>-Y, 1/2+Z<o:p></o:p></span></p>
    2925 
    2926 <p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
    2927 style='mso-spacerun:yes'> </span><span class=GramE>( 5</span>)<span
    2928 style='mso-spacerun:yes'>   </span>Y-X,<span style='mso-spacerun:yes'>   
    2929 </span>-X,<span style='mso-spacerun:yes'>     </span>Z<span
    2930 style='mso-spacerun:yes'>       </span>( 6)<span style='mso-spacerun:yes'>    
    2931 </span>Y,<span style='mso-spacerun:yes'>   </span>Y-X, 1/2+Z<o:p></o:p></span></p>
     2882style='mso-spacerun:yes'> </span>( 1)<span style='mso-spacerun:yes'>    
     2883</span>X,<span style='mso-spacerun:yes'>     </span>Y,<span
     2884style='mso-spacerun:yes'>     </span>Z<span style='mso-spacerun:yes'>      
     2885</span>( 2)<span style='mso-spacerun:yes'>   </span>X-Y,<span
     2886style='mso-spacerun:yes'>     </span>X, 1/2+Z<o:p></o:p></span></p>
     2887
     2888<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
     2889style='mso-spacerun:yes'> </span>( 3)<span style='mso-spacerun:yes'>   
     2890</span>-Y,<span style='mso-spacerun:yes'>   </span>X-Y,<span
     2891style='mso-spacerun:yes'>    </span><span
     2892style='mso-spacerun:yes'> </span>Z<span style='mso-spacerun:yes'>      
     2893</span>( 4)<span style='mso-spacerun:yes'>    </span>-X,<span
     2894style='mso-spacerun:yes'>    </span>-Y, 1/2+Z<o:p></o:p></span></p>
     2895
     2896<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
     2897style='mso-spacerun:yes'> </span>( 5)<span style='mso-spacerun:yes'>  
     2898</span>Y-X,<span style='mso-spacerun:yes'>    </span>-X,<span
     2899style='mso-spacerun:yes'>     </span>Z<span style='mso-spacerun:yes'>      
     2900</span>( 6)<span style='mso-spacerun:yes'>     </span>Y,<span
     2901style='mso-spacerun:yes'>   </span>Y-X, 1/2+Z<o:p></o:p></span></p>
    29322902
    29332903<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><o:p>&nbsp;</o:p></span></p>
     
    29492919<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
    29502920style='mso-spacerun:yes'>  </span>To<span style='mso-spacerun:yes'>      
    2951 </span>cell <span class=GramE>+(</span>sym. op.)<span
    2952 style='mso-spacerun:yes'>      </span>dist.<span style='mso-spacerun:yes'>     
    2953 </span>CA1<span style='mso-spacerun:yes'>         </span><span class=SpellE>CA1</span><span
    2954 style='mso-spacerun:yes'>         </span><span class=SpellE>CA1</span><span
    2955 style='mso-spacerun:yes'>         </span><span class=SpellE>CA1</span><span
    2956 style='mso-spacerun:yes'>         </span><span class=SpellE>CA1</span><span
    2957 style='mso-spacerun:yes'>         </span><span class=SpellE>CA1</span><o:p></o:p></span></p>
     2921</span>cell +(sym. op.)<span style='mso-spacerun:yes'>      </span>dist.<span
     2922style='mso-spacerun:yes'>      </span>CA1<span
     2923style='mso-spacerun:yes'>         </span>CA1<span
     2924style='mso-spacerun:yes'>         </span>CA1<span
     2925style='mso-spacerun:yes'>         </span>CA1<span
     2926style='mso-spacerun:yes'>         </span>CA1<span
     2927style='mso-spacerun:yes'>         </span>CA1<o:p></o:p></span></p>
    29582928
    29592929<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
    29602930style='mso-spacerun:yes'>   </span>O6<span style='mso-spacerun:yes'>         
    2961 </span><span class=SpellE>O6</span><o:p></o:p></span></p>
     2931</span>O6<o:p></o:p></span></p>
    29622932
    29632933<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
    29642934style='mso-spacerun:yes'>  </span>CA1<span style='mso-spacerun:yes'>    
    2965 </span><span class=GramE>[ 0</span> 1 0]<span style='mso-spacerun:yes'> 
    2966 </span>+(<span style='mso-spacerun:yes'>  </span>-2)<span
    2967 style='mso-spacerun:yes'>   </span>3.471(4)<o:p></o:p></span></p>
     2935</span>[ 0 1 0]<span style='mso-spacerun:yes'>  </span>+(<span
     2936style='mso-spacerun:yes'>  </span>-2)<span style='mso-spacerun:yes'>  
     2937</span>3.471(4)<o:p></o:p></span></p>
    29682938
    29692939<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
    29702940style='mso-spacerun:yes'>  </span>CA1<span style='mso-spacerun:yes'>    
    2971 </span><span class=GramE>[ 0</span> 1 1]<span style='mso-spacerun:yes'> 
    2972 </span>+(<span style='mso-spacerun:yes'>  </span>-2)<span
    2973 style='mso-spacerun:yes'>   </span>3.415(4)<o:p></o:p></span></p>
     2941</span>[ 0 1 1]<span style='mso-spacerun:yes'>  </span>+(<span
     2942style='mso-spacerun:yes'>  </span>-2)<span style='mso-spacerun:yes'>  
     2943</span>3.415(4)<o:p></o:p></span></p>
    29742944
    29752945<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
    29762946style='mso-spacerun:yes'>  </span>CA1<span style='mso-spacerun:yes'>    
    2977 </span><span class=GramE>[ 0</span> 0 0]<span style='mso-spacerun:yes'> 
    2978 </span>+(<span style='mso-spacerun:yes'>  </span>-4)<span
    2979 style='mso-spacerun:yes'>   </span>3.471(4)<o:p></o:p></span></p>
     2947</span>[ 0 0 0]<span style='mso-spacerun:yes'>  </span>+(<span
     2948style='mso-spacerun:yes'>  </span>-4)<span style='mso-spacerun:yes'>  
     2949</span>3.471(4)<o:p></o:p></span></p>
    29802950
    29812951<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
    29822952style='mso-spacerun:yes'>  </span>CA1<span style='mso-spacerun:yes'>    
    2983 </span><span class=GramE>[ 0</span> 0 1]<span style='mso-spacerun:yes'> 
    2984 </span>+(<span style='mso-spacerun:yes'>  </span>-4)<span
    2985 style='mso-spacerun:yes'>   </span>3.415(4)<o:p></o:p></span></p>
     2953</span>[ 0 0 1]<span style='mso-spacerun:yes'>  </span>+(<span
     2954style='mso-spacerun:yes'>  </span>-4)<span style='mso-spacerun:yes'>  
     2955</span>3.415(4)<o:p></o:p></span></p>
    29862956
    29872957<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
    29882958style='mso-spacerun:yes'>  </span>CA1<span style='mso-spacerun:yes'>    
    2989 </span><span class=GramE>[ 1</span> 1 0]<span style='mso-spacerun:yes'> 
    2990 </span>+(<span style='mso-spacerun:yes'>  </span>-6)<span
    2991 style='mso-spacerun:yes'>   </span>3.471(4)<o:p></o:p></span></p>
     2959</span>[ 1 1 0]<span style='mso-spacerun:yes'>  </span>+(<span
     2960style='mso-spacerun:yes'>  </span>-6)<span style='mso-spacerun:yes'>  
     2961</span>3.471(4)<o:p></o:p></span></p>
    29922962
    29932963<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
    29942964style='mso-spacerun:yes'>  </span>CA1<span style='mso-spacerun:yes'>    
    2995 </span><span class=GramE>[ 1</span> 1 1]<span style='mso-spacerun:yes'> 
    2996 </span>+(<span style='mso-spacerun:yes'>  </span>-6)<span
    2997 style='mso-spacerun:yes'>   </span>3.415(4)<o:p></o:p></span></p>
     2965</span>[ 1 1 1]<span style='mso-spacerun:yes'>  </span>+(<span
     2966style='mso-spacerun:yes'>  </span>-6)<span style='mso-spacerun:yes'>  
     2967</span>3.415(4)<o:p></o:p></span></p>
    29982968
    29992969<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
    30002970style='mso-spacerun:yes'>  </span>O5<span style='mso-spacerun:yes'>     
    3001 </span><span class=GramE>[ 0</span> 0 0]<span style='mso-spacerun:yes'> 
    3002 </span>+(<span style='mso-spacerun:yes'>   </span>1)<span
    3003 style='mso-spacerun:yes'>  </span>2.3860(28)<o:p></o:p></span></p>
     2971</span>[ 0 0 0]<span style='mso-spacerun:yes'>  </span>+(<span
     2972style='mso-spacerun:yes'>   </span>1)<span style='mso-spacerun:yes'> 
     2973</span>2.3860(28)<o:p></o:p></span></p>
    30042974
    30052975<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
    30062976style='mso-spacerun:yes'>  </span>O5<span style='mso-spacerun:yes'>     
    3007 </span><span class=GramE>[ 1</span> 1 0]<span style='mso-spacerun:yes'> 
    3008 </span>+(<span style='mso-spacerun:yes'>   </span>3)<span
    3009 style='mso-spacerun:yes'>  </span>2.3860(28)<o:p></o:p></span></p>
     2977</span>[ 1 1 0]<span style='mso-spacerun:yes'>  </span>+(<span
     2978style='mso-spacerun:yes'>   </span>3)<span style='mso-spacerun:yes'> 
     2979</span>2.3860(28)<o:p></o:p></span></p>
    30102980
    30112981<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
    30122982style='mso-spacerun:yes'>  </span>O5<span style='mso-spacerun:yes'>     
    3013 </span><span class=GramE>[ 0</span> 1 0]<span style='mso-spacerun:yes'> 
    3014 </span>+(<span style='mso-spacerun:yes'>   </span>5)<span
    3015 style='mso-spacerun:yes'>  </span>2.3860(28)<o:p></o:p></span></p>
     2983</span>[ 0 1 0]<span style='mso-spacerun:yes'>  </span>+(<span
     2984style='mso-spacerun:yes'>   </span>5)<span style='mso-spacerun:yes'> 
     2985</span>2.3860(28)<o:p></o:p></span></p>
    30162986
    30172987<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
    30182988style='mso-spacerun:yes'>  </span>O6<span style='mso-spacerun:yes'>     
    3019 </span><span class=GramE>[ 0</span> 0-1]<span style='mso-spacerun:yes'> 
    3020 </span>+(<span style='mso-spacerun:yes'>   </span>2)<span
    3021 style='mso-spacerun:yes'>  </span>2.4620(31)<o:p></o:p></span></p>
     2989</span>[ 0 0-1]<span style='mso-spacerun:yes'>  </span>+(<span
     2990style='mso-spacerun:yes'>   </span>2)<span style='mso-spacerun:yes'> 
     2991</span>2.4620(31)<o:p></o:p></span></p>
    30222992
    30232993<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
    30242994style='mso-spacerun:yes'>  </span>O6<span style='mso-spacerun:yes'>     
    3025 </span><span class=GramE>[ 1</span> 1-1]<span style='mso-spacerun:yes'> 
    3026 </span>+(<span style='mso-spacerun:yes'>   </span>4)<span
    3027 style='mso-spacerun:yes'>  </span>2.4620(31)<o:p></o:p></span></p>
     2995</span>[ 1 1-1]<span style='mso-spacerun:yes'>  </span>+(<span
     2996style='mso-spacerun:yes'>   </span>4)<span style='mso-spacerun:yes'> 
     2997</span>2.4620(31)<o:p></o:p></span></p>
    30282998
    30292999<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
    30303000style='mso-spacerun:yes'>  </span>O6<span style='mso-spacerun:yes'>     
    3031 </span><span class=GramE>[ 0</span> 1-1]<span style='mso-spacerun:yes'> 
    3032 </span>+(<span style='mso-spacerun:yes'>   </span>6)<span
    3033 style='mso-spacerun:yes'>  </span>2.4620(31)<o:p></o:p></span></p>
     3001</span>[ 0 1-1]<span style='mso-spacerun:yes'>  </span>+(<span
     3002style='mso-spacerun:yes'>   </span>6)<span style='mso-spacerun:yes'> 
     3003</span>2.4620(31)<o:p></o:p></span></p>
    30343004
    30353005<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><o:p>&nbsp;</o:p></span></p>
     
    30453015<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
    30463016style='mso-spacerun:yes'>  </span>To<span style='mso-spacerun:yes'>      
    3047 </span>cell <span class=GramE>+(</span>sym. op.)<span
    3048 style='mso-spacerun:yes'>      </span>dist.<span
     3017</span>cell +(sym. op.)<span style='mso-spacerun:yes'>      </span>dist.<span
    30493018style='mso-spacerun:yes'>       </span>F4<span
    30503019style='mso-spacerun:yes'>          </span>O6<span
    30513020style='mso-spacerun:yes'>          </span>O7<span
    3052 style='mso-spacerun:yes'>          </span><span class=SpellE>O7</span><span
    3053 style='mso-spacerun:yes'>          </span><span class=SpellE>O7</span><o:p></o:p></span></p>
     3021style='mso-spacerun:yes'>          </span>O7<span
     3022style='mso-spacerun:yes'>          </span>O7<o:p></o:p></span></p>
    30543023
    30553024<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
    30563025style='mso-spacerun:yes'>  </span>F4<span style='mso-spacerun:yes'>     
    3057 </span><span class=GramE>[ 0</span> 1 0]<span style='mso-spacerun:yes'> 
    3058 </span>+(<span style='mso-spacerun:yes'>   </span>1)<span
    3059 style='mso-spacerun:yes'>  </span>2.3012(11)<o:p></o:p></span></p>
     3026</span>[ 0 1 0]<span style='mso-spacerun:yes'>  </span>+(<span
     3027style='mso-spacerun:yes'>   </span>1)<span style='mso-spacerun:yes'> 
     3028</span>2.3012(11)<o:p></o:p></span></p>
    30603029
    30613030<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
    30623031style='mso-spacerun:yes'>  </span>O6<span style='mso-spacerun:yes'>     
    3063 </span><span class=GramE>[ 1</span> 1 0]<span style='mso-spacerun:yes'> 
    3064 </span>+(<span style='mso-spacerun:yes'>   </span>3)<span
    3065 style='mso-spacerun:yes'>   </span>2.350(4)<o:p></o:p></span></p>
     3032</span>[ 1 1 0]<span style='mso-spacerun:yes'>  </span>+(<span
     3033style='mso-spacerun:yes'>   </span>3)<span style='mso-spacerun:yes'>  
     3034</span>2.350(4)<o:p></o:p></span></p>
    30663035
    30673036<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
    30683037style='mso-spacerun:yes'>  </span>O7<span style='mso-spacerun:yes'>     
    3069 </span><span class=GramE>[ 0</span> 1 0]<span style='mso-spacerun:yes'> 
    3070 </span>+(<span style='mso-spacerun:yes'>   </span>1)<span
    3071 style='mso-spacerun:yes'>  </span>2.5128(30)<o:p></o:p></span></p>
     3038</span>[ 0 1 0]<span style='mso-spacerun:yes'>  </span>+(<span
     3039style='mso-spacerun:yes'>   </span>1)<span style='mso-spacerun:yes'> 
     3040</span>2.5128(30)<o:p></o:p></span></p>
    30723041
    30733042<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
    30743043style='mso-spacerun:yes'>  </span>O7<span style='mso-spacerun:yes'>     
    3075 </span><span class=GramE>[ 0</span> 1 0]<span style='mso-spacerun:yes'> 
    3076 </span>+(<span style='mso-spacerun:yes'>   </span>6)<span
    3077 style='mso-spacerun:yes'>  </span>2.3434(24)<o:p></o:p></span></p>
     3044</span>[ 0 1 0]<span style='mso-spacerun:yes'>  </span>+(<span
     3045style='mso-spacerun:yes'>   </span>6)<span style='mso-spacerun:yes'> 
     3046</span>2.3434(24)<o:p></o:p></span></p>
    30783047
    30793048<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
    30803049style='mso-spacerun:yes'>  </span>O7<span style='mso-spacerun:yes'>     
    3081 </span><span class=GramE>[ 0</span> 1 0]<span style='mso-spacerun:yes'> 
    3082 </span>+(<span style='mso-spacerun:yes'>  </span>-3)<span
    3083 style='mso-spacerun:yes'>  </span>2.3434(24)<o:p></o:p></span></p>
     3050</span>[ 0 1 0]<span style='mso-spacerun:yes'>  </span>+(<span
     3051style='mso-spacerun:yes'>  </span>-3)<span style='mso-spacerun:yes'> 
     3052</span>2.3434(24)<o:p></o:p></span></p>
    30843053
    30853054<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
    30863055style='mso-spacerun:yes'>  </span>O7<span style='mso-spacerun:yes'>     
    3087 </span><span class=GramE>[ 0</span> 1 1]<span style='mso-spacerun:yes'> 
    3088 </span>+(<span style='mso-spacerun:yes'>  </span>-4)<span
    3089 style='mso-spacerun:yes'>  </span>2.5128(30)<o:p></o:p></span></p>
     3056</span>[ 0 1 1]<span style='mso-spacerun:yes'>  </span>+(<span
     3057style='mso-spacerun:yes'>  </span>-4)<span style='mso-spacerun:yes'> 
     3058</span>2.5128(30)<o:p></o:p></span></p>
    30903059
    30913060<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><o:p>&nbsp;</o:p></span></p>
     
    31013070<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
    31023071style='mso-spacerun:yes'>  </span>To<span style='mso-spacerun:yes'>      
    3103 </span>cell <span class=GramE>+(</span>sym. op.)<span
    3104 style='mso-spacerun:yes'>      </span>dist.<span
     3072</span>cell +(sym. op.)<span style='mso-spacerun:yes'>      </span>dist.<span
    31053073style='mso-spacerun:yes'>       </span>O5<span
    31063074style='mso-spacerun:yes'>          </span>O6<span
     
    31093077<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
    31103078style='mso-spacerun:yes'>  </span>O5<span style='mso-spacerun:yes'>     
    3111 </span><span class=GramE>[ 0</span> 0 0]<span style='mso-spacerun:yes'> 
    3112 </span>+(<span style='mso-spacerun:yes'>   </span>1)<span
    3113 style='mso-spacerun:yes'>   </span>1.548(4)<o:p></o:p></span></p>
     3079</span>[ 0 0 0]<span style='mso-spacerun:yes'>  </span>+(<span
     3080style='mso-spacerun:yes'>   </span>1)<span style='mso-spacerun:yes'>  
     3081</span>1.548(4)<o:p></o:p></span></p>
    31143082
    31153083<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
    31163084style='mso-spacerun:yes'>  </span>O6<span style='mso-spacerun:yes'>     
    3117 </span><span class=GramE>[ 0</span> 0 0]<span style='mso-spacerun:yes'> 
    3118 </span>+(<span style='mso-spacerun:yes'>   </span>1)<span
    3119 style='mso-spacerun:yes'>   </span>1.569(4)<span style='mso-spacerun:yes'>  
    3120 </span>110.37(23)<o:p></o:p></span></p>
     3085</span>[ 0 0 0]<span style='mso-spacerun:yes'>  </span>+(<span
     3086style='mso-spacerun:yes'>   </span>1)<span style='mso-spacerun:yes'>  
     3087</span>1.569(4)<span style='mso-spacerun:yes'>   </span>110.37(23)<o:p></o:p></span></p>
    31213088
    31223089<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
    31233090style='mso-spacerun:yes'>  </span>O7<span style='mso-spacerun:yes'>     
    3124 </span><span class=GramE>[ 0</span> 0 0]<span style='mso-spacerun:yes'> 
    3125 </span>+(<span style='mso-spacerun:yes'>   </span>1)<span
    3126 style='mso-spacerun:yes'>  </span>1.5167(27)<span style='mso-spacerun:yes'> 
    3127 </span>110.07(15)<span style='mso-spacerun:yes'>  </span>108.77(15)<o:p></o:p></span></p>
     3091</span>[ 0 0 0]<span style='mso-spacerun:yes'>  </span>+(<span
     3092style='mso-spacerun:yes'>   </span>1)<span style='mso-spacerun:yes'> 
     3093</span>1.5167(27)<span style='mso-spacerun:yes'>  </span>110.07(15)<span
     3094style='mso-spacerun:yes'>  </span>108.77(15)<o:p></o:p></span></p>
    31283095
    31293096<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
    31303097style='mso-spacerun:yes'>  </span>O7<span style='mso-spacerun:yes'>     
    3131 </span><span class=GramE>[ 0</span> 0 1]<span style='mso-spacerun:yes'> 
    3132 </span>+(<span style='mso-spacerun:yes'>  </span>-4)<span
    3133 style='mso-spacerun:yes'>  </span>1.5167(27)<span style='mso-spacerun:yes'> 
    3134 </span>110.07(15)<span style='mso-spacerun:yes'>  </span>108.77(15)<span
    3135 style='mso-spacerun:yes'>  </span>108.74(23)<o:p></o:p></span></p>
     3098</span>[ 0 0 1]<span style='mso-spacerun:yes'>  </span>+(<span
     3099style='mso-spacerun:yes'>  </span>-4)<span style='mso-spacerun:yes'> 
     3100</span>1.5167(27)<span style='mso-spacerun:yes'>  </span>110.07(15)<span
     3101style='mso-spacerun:yes'>  </span>108.77(15)<span style='mso-spacerun:yes'> 
     3102</span>108.74(23)<o:p></o:p></span></p>
    31363103
    31373104<p class=MsoNormal>There is probably too many bonds shown for the Ca1 atom and
     
    31573124
    31583125<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
    3159 style='mso-spacerun:yes'>   </span>Interatomic Distances and Angles for phase <span
    3160 class=SpellE>fap</span><o:p></o:p></span></p>
     3126style='mso-spacerun:yes'>   </span>Interatomic Distances and Angles for phase
     3127fap<o:p></o:p></span></p>
    31613128
    31623129<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'>********************************************************************************<o:p></o:p></span></p>
     
    31813148
    31823149<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
    3183 style='mso-spacerun:yes'> </span>The inversion center is located at 0<span
    3184 class=GramE>,0,0</span><o:p></o:p></span></p>
     3150style='mso-spacerun:yes'> </span>The inversion center is located at 0,0,0<o:p></o:p></span></p>
    31853151
    31863152<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><o:p>&nbsp;</o:p></span></p>
     
    31923158
    31933159<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
    3194 style='mso-spacerun:yes'> </span><span class=GramE>( 1</span>)<span
    3195 style='mso-spacerun:yes'>     </span>X,<span style='mso-spacerun:yes'>    
    3196 </span>Y,<span style='mso-spacerun:yes'>     </span>Z<span
    3197 style='mso-spacerun:yes'>       </span>( 2)<span style='mso-spacerun:yes'>  
    3198 </span>X-Y,<span style='mso-spacerun:yes'>     </span>X, 1/2+Z<o:p></o:p></span></p>
    3199 
    3200 <p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
    3201 style='mso-spacerun:yes'> </span><span class=GramE>( 3</span>)<span
    3202 style='mso-spacerun:yes'>    </span>-Y,<span style='mso-spacerun:yes'>  
    3203 </span>X-Y,<span style='mso-spacerun:yes'>     </span>Z<span
    3204 style='mso-spacerun:yes'>       </span>( 4)<span style='mso-spacerun:yes'>   
    3205 </span>-X,<span style='mso-spacerun:yes'>    </span>-Y, 1/2+Z<o:p></o:p></span></p>
    3206 
    3207 <p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
    3208 style='mso-spacerun:yes'> </span><span class=GramE>( 5</span>)<span
    3209 style='mso-spacerun:yes'>   </span>Y-X,<span style='mso-spacerun:yes'>   
    3210 </span>-X,<span style='mso-spacerun:yes'>     </span>Z<span
    3211 style='mso-spacerun:yes'>       </span>( 6)<span style='mso-spacerun:yes'>    
    3212 </span>Y,<span style='mso-spacerun:yes'>   </span>Y-X, 1/2+Z<o:p></o:p></span></p>
     3160style='mso-spacerun:yes'> </span>( 1)<span style='mso-spacerun:yes'>    
     3161</span>X,<span style='mso-spacerun:yes'>     </span>Y,<span
     3162style='mso-spacerun:yes'>     </span>Z<span style='mso-spacerun:yes'>      
     3163</span>( 2)<span style='mso-spacerun:yes'>   </span>X-Y,<span
     3164style='mso-spacerun:yes'>     </span>X, 1/2+Z<o:p></o:p></span></p>
     3165
     3166<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
     3167style='mso-spacerun:yes'> </span>( 3)<span style='mso-spacerun:yes'>   
     3168</span>-Y,<span style='mso-spacerun:yes'>   </span>X-Y,<span
     3169style='mso-spacerun:yes'>     </span>Z<span style='mso-spacerun:yes'>      
     3170</span>( 4)<span style='mso-spacerun:yes'>    </span>-X,<span
     3171style='mso-spacerun:yes'>    </span>-Y, 1/2+Z<o:p></o:p></span></p>
     3172
     3173<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
     3174style='mso-spacerun:yes'> </span>( 5)<span style='mso-spacerun:yes'>  
     3175</span>Y-X,<span style='mso-spacerun:yes'>    </span>-X,<span
     3176style='mso-spacerun:yes'>     </span>Z<span style='mso-spacerun:yes'>      
     3177</span>( 6)<span style='mso-spacerun:yes'>     </span>Y,<span
     3178style='mso-spacerun:yes'>   </span>Y-X, 1/2+Z<o:p></o:p></span></p>
    32133179
    32143180<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><o:p>&nbsp;</o:p></span></p>
     
    32303196<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
    32313197style='mso-spacerun:yes'>  </span>To<span style='mso-spacerun:yes'>      
    3232 </span>cell <span class=GramE>+(</span>sym. op.)<span
    3233 style='mso-spacerun:yes'>      </span>dist.<span
     3198</span>cell +(sym. op.)<span style='mso-spacerun:yes'>      </span>dist.<span
    32343199style='mso-spacerun:yes'>       </span>O5<span
    3235 style='mso-spacerun:yes'>          </span><span class=SpellE>O5</span><span
    3236 style='mso-spacerun:yes'>          </span><span class=SpellE>O5</span><span
     3200style='mso-spacerun:yes'>          </span>O5<span
     3201style='mso-spacerun:yes'>          </span>O5<span
    32373202style='mso-spacerun:yes'>          </span>O6<span
    3238 style='mso-spacerun:yes'>          </span><span class=SpellE>O6</span><o:p></o:p></span></p>
     3203style='mso-spacerun:yes'>          </span>O6<o:p></o:p></span></p>
    32393204
    32403205<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
    32413206style='mso-spacerun:yes'>  </span>O5<span style='mso-spacerun:yes'>     
    3242 </span><span class=GramE>[ 0</span> 0 0]<span style='mso-spacerun:yes'> 
    3243 </span>+(<span style='mso-spacerun:yes'>   </span>1)<span
    3244 style='mso-spacerun:yes'>  </span>2.3860(28)<o:p></o:p></span></p>
     3207</span>[ 0 0 0]<span style='mso-spacerun:yes'>  </span>+(<span
     3208style='mso-spacerun:yes'>   </span>1)<span style='mso-spacerun:yes'> 
     3209</span>2.3860(28)<o:p></o:p></span></p>
    32453210
    32463211<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
    32473212style='mso-spacerun:yes'>  </span>O5<span style='mso-spacerun:yes'>     
    3248 </span><span class=GramE>[ 1</span> 1 0]<span style='mso-spacerun:yes'> 
    3249 </span>+(<span style='mso-spacerun:yes'>   </span>3)<span
    3250 style='mso-spacerun:yes'>  </span>2.3860(28)<span style='mso-spacerun:yes'> 
    3251 </span>74.44(11)<o:p></o:p></span></p>
     3213</span>[ 1 1 0]<span style='mso-spacerun:yes'>  </span>+(<span
     3214style='mso-spacerun:yes'>   </span>3)<span style='mso-spacerun:yes'> 
     3215</span>2.3860(28)<span style='mso-spacerun:yes'>  </span>74.44(11)<o:p></o:p></span></p>
    32523216
    32533217<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
    32543218style='mso-spacerun:yes'>  </span>O5<span style='mso-spacerun:yes'>     
    3255 </span><span class=GramE>[ 0</span> 1 0]<span style='mso-spacerun:yes'> 
    3256 </span>+(<span style='mso-spacerun:yes'>   </span>5)<span
    3257 style='mso-spacerun:yes'>  </span>2.3860(28)<span style='mso-spacerun:yes'> 
    3258 </span>74.44(11)<span style='mso-spacerun:yes'>   </span>74.44(11)<o:p></o:p></span></p>
    3259 
    3260 <p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
    3261 style='mso-spacerun:yes'>  </span>O6<span style='mso-spacerun:yes'>     
    3262 </span><span class=GramE>[ 0</span> 0-1]<span style='mso-spacerun:yes'> 
     3219</span>[ 0 1 0]<span style='mso-spacerun:yes'>  </span>+(<span
     3220style='mso-spacerun:yes'>   </span>5)<span style='mso-spacerun:yes'> 
     3221</span>2.3860(28)<span style='mso-spacerun:yes'>  </span>74.44(11)<span
     3222style='mso-spacerun:yes'>   </span>74.44(11)<o:p></o:p></span></p>
     3223
     3224<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
     3225style='mso-spacerun:yes'>  </span>O6 <span
     3226style='mso-spacerun:yes'>     </span>[ 0 0-1]<span style='mso-spacerun:yes'> 
    32633227</span>+(<span style='mso-spacerun:yes'>   </span>2)<span
    32643228style='mso-spacerun:yes'>  </span>2.4620(31)<span style='mso-spacerun:yes'> 
     
    32683232<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
    32693233style='mso-spacerun:yes'>  </span>O6<span style='mso-spacerun:yes'>     
    3270 </span><span class=GramE>[ 1</span> 1-1]<span style='mso-spacerun:yes'> 
    3271 </span>+(<span style='mso-spacerun:yes'>   </span>4)<span
    3272 style='mso-spacerun:yes'>  </span>2.4620(31)<span style='mso-spacerun:yes'>  
    3273 </span>92.77(9)<span style='mso-spacerun:yes'>   </span>124.40(11)<span
    3274 style='mso-spacerun:yes'>  </span>154.16(12)<span style='mso-spacerun:yes'> 
    3275 </span>75.80(12)<o:p></o:p></span></p>
     3234</span>[ 1 1-1]<span style='mso-spacerun:yes'>  </span>+(<span
     3235style='mso-spacerun:yes'>   </span>4)<span style='mso-spacerun:yes'> 
     3236</span>2.4620(31)<span style='mso-spacerun:yes'>   </span>92.77(9)<span
     3237style='mso-spacerun:yes'>   </span>124.40(11)<span style='mso-spacerun:yes'> 
     3238</span>154.16(12)<span style='mso-spacerun:yes'>  </span>75.80(12)<o:p></o:p></span></p>
    32763239
    32773240<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
    32783241style='mso-spacerun:yes'>  </span>O6<span style='mso-spacerun:yes'>     
    3279 </span><span class=GramE>[ 0</span> 1-1] <span
    3280 style='mso-spacerun:yes'> </span>+(<span style='mso-spacerun:yes'>  
    3281 </span>6)<span style='mso-spacerun:yes'>  </span>2.4620(31)<span
    3282 style='mso-spacerun:yes'>  </span>154.16(12)<span style='mso-spacerun:yes'>  
    3283 </span>92.77(9)<span style='mso-spacerun:yes'>   </span>124.40(11)<span
    3284 style='mso-spacerun:yes'>  </span>75.80(12)<span style='mso-spacerun:yes'>  
    3285 </span>75.80(12)<o:p></o:p></span></p>
     3242</span>[ 0 1-1]<span style='mso-spacerun:yes'>  </span>+(<span
     3243style='mso-spacerun:yes'>   </span>6)<span style='mso-spacerun:yes'> 
     3244</span>2.4620(31)<span style='mso-spacerun:yes'>  </span>154.16(12)<span
     3245style='mso-spacerun:yes'>   </span>92.77(9)<span style='mso-spacerun:yes'>  
     3246</span>124.40(11)<span style='mso-spacerun:yes'>  </span>75.80(12)<span
     3247style='mso-spacerun:yes'>   </span>75.80(12)<o:p></o:p></span></p>
    32863248
    32873249<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><o:p>&nbsp;</o:p></span></p>
     
    32973259<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
    32983260style='mso-spacerun:yes'>  </span>To<span style='mso-spacerun:yes'>      
    3299 </span>cell <span class=GramE>+(</span>sym. op.)<span
    3300 style='mso-spacerun:yes'>  </span><span
    3301 style='mso-spacerun:yes'>    </span>dist.<span style='mso-spacerun:yes'>      
    3302 </span>F4<span style='mso-spacerun:yes'>          </span>O6<span
     3261</span>cell +(sym. op.)<span style='mso-spacerun:yes'>      </span>dist.<span
     3262style='mso-spacerun:yes'>       </span>F4<span
     3263style='mso-spacerun:yes'>          </span>O6<span
    33033264style='mso-spacerun:yes'>          </span>O7<span
    3304 style='mso-spacerun:yes'>          </span><span class=SpellE>O7</span><span
    3305 style='mso-spacerun:yes'>          </span><span class=SpellE>O7</span><o:p></o:p></span></p>
     3265style='mso-spacerun:yes'>          </span>O7<span
     3266style='mso-spacerun:yes'>          </span>O7<o:p></o:p></span></p>
    33063267
    33073268<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
    33083269style='mso-spacerun:yes'>  </span>F4<span style='mso-spacerun:yes'>     
    3309 </span><span class=GramE>[ 0</span> 1 0]<span style='mso-spacerun:yes'> 
    3310 </span>+(<span style='mso-spacerun:yes'>   </span>1)<span
    3311 style='mso-spacerun:yes'>  </span>2.3012(11)<o:p></o:p></span></p>
     3270</span>[ 0 1 0]<span style='mso-spacerun:yes'>  </span>+(<span
     3271style='mso-spacerun:yes'>   </span>1)<span style='mso-spacerun:yes'> 
     3272</span>2.3012(11)<o:p></o:p></span></p>
    33123273
    33133274<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
    33143275style='mso-spacerun:yes'>  </span>O6<span style='mso-spacerun:yes'>     
    3315 </span><span class=GramE>[ 1</span> 1 0]<span style='mso-spacerun:yes'> 
    3316 </span>+(<span style='mso-spacerun:yes'>   </span>3)<span
    3317 style='mso-spacerun:yes'>   </span>2.350(4)<span style='mso-spacerun:yes'>  
    3318 </span>152.07(12)<o:p></o:p></span></p>
     3276</span>[ 1 1 0]<span style='mso-spacerun:yes'>  </span>+(<span
     3277style='mso-spacerun:yes'>   </span>3)<span style='mso-spacerun:yes'>  
     3278</span>2.350(4)<span style='mso-spacerun:yes'>   </span>152.07(12)<o:p></o:p></span></p>
    33193279
    33203280<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
    33213281style='mso-spacerun:yes'>  </span>O7<span style='mso-spacerun:yes'>     
    3322 </span><span class=GramE>[ 0</span> 1 0]<span style='mso-spacerun:yes'> 
    3323 </span>+(<span style='mso-spacerun:yes'>   </span>1)<span
    3324 style='mso-spacerun:yes'>  </span>2.5128(30)<span style='mso-spacerun:yes'>  
    3325 </span>81.10(7)<span style='mso-spacerun:yes'>   </span>74.63(11)<o:p></o:p></span></p>
     3282</span>[ 0 1 0]<span style='mso-spacerun:yes'>  </span>+(<span
     3283style='mso-spacerun:yes'>   </span>1)<span style='mso-spacerun:yes'> 
     3284</span>2.5128(30)<span style='mso-spacerun:yes'>   </span>81.10(7)<span
     3285style='mso-spacerun:yes'>   </span>74.63(11)<o:p></o:p></span></p>
    33263286
    33273287<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
    33283288style='mso-spacerun:yes'>  </span>O7<span style='mso-spacerun:yes'>     
    3329 </span><span class=GramE>[ 0</span> 1 0]<span style='mso-spacerun:yes'> 
    3330 </span>+(<span style='mso-spacerun:yes'>   </span>6)<span
    3331 style='mso-spacerun:yes'>  </span>2.3434(24)<span style='mso-spacerun:yes'> 
    3332 </span>102.85(8)<span style='mso-spacerun:yes'>    </span>85.36(8)<span
     3289</span>[ 0 1 0]<span style='mso-spacerun:yes'>  </span>+(<span
     3290style='mso-spacerun:yes'>   </span>6)<span style='mso-spacerun:yes'> 
     3291</span>2.3434(24)<span style='mso-spacerun:yes'>  </span>102.85(8)<span
     3292style='mso-spacerun:yes'>    </span>85.36(8)<span style='mso-spacerun:yes'>  
     3293</span>135.15(12)<o:p></o:p></span></p>
     3294
     3295<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
     3296style='mso-spacerun:yes'>  </span>O7<span style='mso-spacerun:yes'>     
     3297</span>[ 0 1 0]<span style='mso-spacerun:yes'>  </span>+(<span
     3298style='mso-spacerun:yes'>  </span>-3)<span style='mso-spacerun:yes'> 
     3299</span>2.3434(24)<span style='mso-spacerun:yes'>  </span>102.85(8)<span
     3300style='mso-spacerun:yes'>    </span>85.36(8)<span style='mso-spacerun:yes'>   
     3301</span>77.50(6)<span style='mso-spacerun:yes'>   </span>141.17(14)<o:p></o:p></span></p>
     3302
     3303<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
     3304style='mso-spacerun:yes'>  </span>O7<span style='mso-spacerun:yes'>     
     3305</span>[ 0 1 1]<span style='mso-spacerun:yes'>  </span>+(<span
     3306style='mso-spacerun:yes'>  </span>-4)<span style='mso-spacerun:yes'> 
     3307</span>2.5128(30)<span style='mso-spacerun:yes'>   </span>81.10(7)<span
     3308style='mso-spacerun:yes'>   </span>74.63(11)<span style='mso-spacerun:yes'>  
     3309</span>58.76(12)<span style='mso-spacerun:yes'>    </span>77.50(6)<span
    33333310style='mso-spacerun:yes'>   </span>135.15(12)<o:p></o:p></span></p>
    3334 
    3335 <p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
    3336 style='mso-spacerun:yes'>  </span>O7<span style='mso-spacerun:yes'>     
    3337 </span><span class=GramE>[ 0</span> 1 0]<span style='mso-spacerun:yes'> 
    3338 </span>+(<span style='mso-spacerun:yes'>  </span>-3)<span
    3339 style='mso-spacerun:yes'>  </span>2.3434(24)<span style='mso-spacerun:yes'> 
    3340 </span>102.85(8)<span style='mso-spacerun:yes'>    </span>85.36(8)<span
    3341 style='mso-spacerun:yes'>    </span>77.50(6)<span style='mso-spacerun:yes'>  
    3342 </span>141.17(14)<o:p></o:p></span></p>
    3343 
    3344 <p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
    3345 style='mso-spacerun:yes'>  </span>O7<span style='mso-spacerun:yes'>     
    3346 </span><span class=GramE>[ 0</span> 1 1]<span style='mso-spacerun:yes'> 
    3347 </span>+(<span style='mso-spacerun:yes'>  </span>-4)<span
    3348 style='mso-spacerun:yes'>  </span>2.5128(30)<span style='mso-spacerun:yes'>  
    3349 </span>81.10(7)<span style='mso-spacerun:yes'>   </span>74.63(11)<span
    3350 style='mso-spacerun:yes'>   </span>58.76(12)<span style='mso-spacerun:yes'>   
    3351 </span>77.50(6)<span style='mso-spacerun:yes'>   </span>135.15(12)<o:p></o:p></span></p>
    33523311
    33533312<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><o:p>&nbsp;</o:p></span></p>
     
    33633322<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
    33643323style='mso-spacerun:yes'>  </span>To<span style='mso-spacerun:yes'>      
    3365 </span>cell <span class=GramE>+(</span>sym. op.)<span
    3366 style='mso-spacerun:yes'>      </span>dist.<span
     3324</span>cell +(sym. op.)<span style='mso-spacerun:yes'>      </span>dist.<span
    33673325style='mso-spacerun:yes'>       </span>O5<span
    33683326style='mso-spacerun:yes'>          </span>O6<span
     
    33713329<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
    33723330style='mso-spacerun:yes'>  </span>O5<span style='mso-spacerun:yes'>     
    3373 </span><span class=GramE>[ 0</span> 0 0]<span style='mso-spacerun:yes'> 
    3374 </span>+(<span style='mso-spacerun:yes'>   </span>1)<span
    3375 style='mso-spacerun:yes'>   </span>1.548(4)<o:p></o:p></span></p>
     3331</span>[ 0 0 0]<span style='mso-spacerun:yes'>  </span>+(<span
     3332style='mso-spacerun:yes'>   </span>1)<span style='mso-spacerun:yes'>  
     3333</span>1.548(4)<o:p></o:p></span></p>
    33763334
    33773335<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
    33783336style='mso-spacerun:yes'>  </span>O6<span style='mso-spacerun:yes'>     
    3379 </span><span class=GramE>[ 0</span> 0 0]<span style='mso-spacerun:yes'> 
    3380 </span>+(<span style='mso-spacerun:yes'>   </span>1)<span
    3381 style='mso-spacerun:yes'>   </span>1.569(4)<span style='mso-spacerun:yes'>  
    3382 </span>110.37(23)<o:p></o:p></span></p>
     3337</span>[ 0 0 0]<span style='mso-spacerun:yes'>  </span>+(<span
     3338style='mso-spacerun:yes'>   </span>1)<span style='mso-spacerun:yes'>  
     3339</span>1.569(4)<span style='mso-spacerun:yes'>   </span>110.37(23)<o:p></o:p></span></p>
    33833340
    33843341<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
    33853342style='mso-spacerun:yes'>  </span>O7<span style='mso-spacerun:yes'>     
    3386 </span><span class=GramE>[ 0</span> 0 0]<span style='mso-spacerun:yes'> 
    3387 </span>+(<span style='mso-spacerun:yes'>   </span>1)<span
    3388 style='mso-spacerun:yes'>  </span>1.5167(27)<span style='mso-spacerun:yes'> 
    3389 </span>110.07(15)<span style='mso-spacerun:yes'>  </span>108.77(15)<o:p></o:p></span></p>
     3343</span>[ 0 0 0]<span style='mso-spacerun:yes'>  </span>+(<span
     3344style='mso-spacerun:yes'>   </span>1)<span style='mso-spacerun:yes'> 
     3345</span>1.5167(27)<span style='mso-spacerun:yes'>  </span>110.07(15)<span
     3346style='mso-spacerun:yes'>  </span>108.77(15)<o:p></o:p></span></p>
    33903347
    33913348<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
    33923349style='mso-spacerun:yes'>  </span>O7<span style='mso-spacerun:yes'>     
    3393 </span><span class=GramE>[ 0</span> 0 1]<span style='mso-spacerun:yes'> 
    3394 </span>+(<span style='mso-spacerun:yes'>  </span>-4)<span
    3395 style='mso-spacerun:yes'>  </span>1.5167(27)<span style='mso-spacerun:yes'> 
    3396 </span>110.07(15)<span style='mso-spacerun:yes'>  </span>108.77(15)<span
    3397 style='mso-spacerun:yes'>  </span>108.74(23)<o:p></o:p></span></p>
     3350</span>[ 0 0 1]<span style='mso-spacerun:yes'>  </span>+(<span
     3351style='mso-spacerun:yes'>  </span>-4)<span style='mso-spacerun:yes'> 
     3352</span>1.5167(27)<span style='mso-spacerun:yes'>  </span>110.07(15)<span
     3353style='mso-spacerun:yes'>  </span>108.77(15)<span style='mso-spacerun:yes'> 
     3354</span>108.74(23)<o:p></o:p></span></p>
    33983355
    33993356<p class=MsoNormal>which is probably more reasonable.</p>
    34003357
    3401 <p class=MsoNormal>This concludes this tutorial for Rietveld refinement of <span
    3402 class=SpellE>fluroapatite</span>.</p>
     3358<p class=MsoNormal>This concludes this tutorial for Rietveld refinement of
     3359fluroapatite.</p>
    34033360
    34043361<p class=MsoNormal style='margin-left:.25in'><o:p>&nbsp;</o:p></p>
  • Tutorials/LabData/Laboratory X_files/filelist.xml

    r1735 r2390  
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