Changeset 2970


Ignore:
Timestamp:
Aug 8, 2017 3:34:08 PM (4 years ago)
Author:
vondreele
Message:

update to 2 frame version

Location:
Tutorials/LabData
Files:
15 added
9 deleted
11 edited

Legend:

Unmodified
Added
Removed
  • Tutorials/LabData/Laboratory X.htm

    r2390 r2970  
    2222 <o:DocumentProperties>
    2323  <o:Author>Von Dreele</o:Author>
    24   <o:LastAuthor>Von Dreele</o:LastAuthor>
    25   <o:Revision>21</o:Revision>
    26   <o:TotalTime>1666</o:TotalTime>
     24  <o:LastAuthor>vondreele</o:LastAuthor>
     25  <o:Revision>23</o:Revision>
     26  <o:TotalTime>1710</o:TotalTime>
    2727  <o:Created>2012-05-08T16:04:00Z</o:Created>
    28   <o:LastSaved>2016-07-28T18:40:00Z</o:LastSaved>
    29   <o:Pages>1</o:Pages>
     28  <o:LastSaved>2017-08-08T18:01:00Z</o:LastSaved>
     29  <o:Pages>20</o:Pages>
    3030  <o:Words>3163</o:Words>
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    12971309
    12981310<h1><strong><span style='mso-bidi-font-weight:normal'>Laboratory X-ray Powder
    1299 Data - Fluroapatite</span><o:p></o:p></strong></h1>
    1300 
    1301 <p class=MsoNormal>In this tutorial you will refine the structure of
    1302 fluoroapatite, Ca<sub>5</sub>F(PO<sub>4</sub>)<sub>3</sub>, using constant
    1303 wavelength laboratory X-ray powder diffraction data. At the completion of the
    1304 refinement you will then prepare a drawing of the fluoroapatite structure. The
    1305 structure is hexagonal with four different kinds of atoms spread over seven
    1306 different sites. The data was taken on a conventional Bragg-Brentano powder
    1307 diffractometer using CuK<sub><span style='font-family:Symbol'>a</span></sub>
     1311Data - <span class=SpellE>Fluroapatite</span></span><o:p></o:p></strong></h1>
     1312
     1313<p class=MsoNormal>In this tutorial you will refine the structure of <span
     1314class=SpellE>fluoroapatite</span>, <span class=GramE>Ca<sub>5</sub>F(</span>PO<sub>4</sub>)<sub>3</sub>,
     1315using constant wavelength laboratory X-ray powder diffraction data. At the
     1316completion of the refinement you will then prepare a drawing of the <span
     1317class=SpellE>fluoroapatite</span> structure. The structure is hexagonal with
     1318four different kinds of atoms spread over seven different sites. The data was
     1319taken on a conventional Bragg-Brentano powder diffractometer using <span
     1320class=SpellE>CuK</span><sub><span style='font-family:Symbol'>a</span></sub>
    13081321radiation.</p>
    13091322
     
    13221335style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Use
    13231336the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    1324 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
    1325 Calibri;mso-bidi-theme-font:minor-latin'>Import/Import Powder Data/from GSAS
    1326 file</span></b> menu item to read the data file into GSAS-II. This read option
    1327 is set to read any of the powder data formats (except neutron TOF time map
    1328 files) defined for GSAS (angles in centidegrees). The <b style='mso-bidi-font-weight:
    1329 normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
    1330 minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;
    1331 mso-bidi-theme-font:minor-latin'>xye</span></b> format (angles in degrees) used
    1332 by Topas, etc. can also be read via the <b style='mso-bidi-font-weight:normal'><span
    1333 style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    1334 mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
    1335 minor-latin'>Import/Import Powder Data</span></b> menus.<span
    1336 style='mso-spacerun:yes'>  </span>Change the file directory to <b
     1337mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
     1338minor-latin'>Import/Import Powder Data/from GSAS powder data file</span></b>
     1339menu item to read the data file into GSAS-II. This read option is set to read
     1340any of the powder data formats (except neutron TOF time map files) defined for
     1341GSAS (angles in <span class=SpellE>centidegrees</span>). The <span
     1342class=SpellE><b style='mso-bidi-font-weight:normal'><span style='font-family:
     1343"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
     1344minor-latin;mso-bidi-theme-font:minor-latin'>xye</span></b></span> format
     1345(angles in degrees) used by <span class=SpellE>Topas</span>, etc. can also be
     1346read via the <b style='mso-bidi-font-weight:normal'><span style='font-family:
     1347"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
     1348minor-latin;mso-bidi-theme-font:minor-latin'>Import/Import Powder Data</span></b>
     1349menus.<span style='mso-spacerun:yes'>  </span>Change the file directory to <span
     1350class=SpellE><b style='mso-bidi-font-weight:normal'><span style='font-family:
     1351"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
     1352minor-latin;mso-bidi-theme-font:minor-latin'>LabData</span></b></span><b
    13371353style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    1338 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
    1339 Calibri;mso-bidi-theme-font:minor-latin'>LabData/data</span></b><span
    1340 style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    1341 mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
     1354mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
     1355minor-latin'>/data</span></b><span style='font-family:"Calibri",sans-serif;
     1356mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
    13421357minor-latin'> to find the file; you will need to change the file type to <b
    13431358style='mso-bidi-font-weight:normal'>any file (*.*)</b> to find the desired
     
    13481363style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Select
    13491364the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    1350 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
    1351 Calibri;mso-bidi-theme-font:minor-latin'>FAP.XRA</span></b><span
    1352 style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    1353 mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
     1365mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
     1366minor-latin'>FAP.XRA</span></b><span style='font-family:"Calibri",sans-serif;
     1367mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
    13541368minor-latin'> data</span> file in the first dialog and press <b
    13551369style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    1356 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
    1357 Calibri;mso-bidi-theme-font:minor-latin'>Open</span></b>. There will be a
    1358 Dialog box asking <b style='mso-bidi-font-weight:normal'><span
    1359 style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    1360 mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
    1361 minor-latin'>Is this the file you want?</span></b> Press <b style='mso-bidi-font-weight:
    1362 normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
    1363 minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;
    1364 mso-bidi-theme-font:minor-latin'>Yes</span></b> button to proceed.</p>
     1370mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
     1371minor-latin'>Open</span></b>. There will be a Dialog box asking <span
     1372class=GramE><b style='mso-bidi-font-weight:normal'><span style='font-family:
     1373"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
     1374minor-latin;mso-bidi-theme-font:minor-latin'>Is</span></b></span><b
     1375style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
     1376mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
     1377minor-latin'> this the file you want?</span></b> Press <span class=GramE><b
     1378style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
     1379mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
     1380minor-latin'>Yes</span></b></span> button to proceed.</p>
    13651381
    13661382<p class=MsoListParagraphCxSpLast style='text-indent:-.25in;mso-list:l2 level1 lfo2'><![if !supportLists]><span
     
    13681384style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Select
    13691385the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    1370 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
    1371 Calibri;mso-bidi-theme-font:minor-latin'>INST_XRY.PRM</span></b> instrument
    1372 parameter file in the second dialog and press <b style='mso-bidi-font-weight:
    1373 normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
    1374 minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;
    1375 mso-bidi-theme-font:minor-latin'>Open</span></b>.</p>
     1386mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
     1387minor-latin'>INST_XRY.PRM</span></b> instrument parameter file in the second
     1388dialog and press <b style='mso-bidi-font-weight:normal'><span style='font-family:
     1389"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
     1390minor-latin;mso-bidi-theme-font:minor-latin'>Open</span></b>.</p>
    13761391
    13771392<p class=MsoNormal>At this point the <b style='mso-bidi-font-weight:normal'><span
    13781393style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    1379 mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
    1380 minor-latin'>GSAS-II data tree</span></b> window will have several entries and
    1381 the plot window will show the powder pattern</p>
     1394mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>GSAS-II data
     1395tree</span></b> window will have several entries and the plot window will show
     1396the powder pattern</p>
    13821397
    13831398<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shapetype
     
    14011416 <v:path o:extrusionok="f" gradientshapeok="t" o:connecttype="rect"/>
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    1404  height:450pt;visibility:visible;mso-wrap-style:square'>
    1405  <v:imagedata src="Laboratory%20X_files/image001.png" o:title=""/>
    1406 </v:shape><![endif]--><![if !vml]><img width=700 height=600
    1407 src="Laboratory%20X_files/image001.png" v:shapes="_x0000_i1044"><![endif]></span></p>
     1418</v:shapetype><v:shape id="Picture_x0020_6" o:spid="_x0000_i1044" type="#_x0000_t75"
     1419 style='width:468pt;height:401.25pt;visibility:visible;mso-wrap-style:square'>
     1420 <v:imagedata src="Laboratory%20X_files/image007.png" o:title=""/>
     1421</v:shape><![endif]--><![if !vml]><img width=624 height=535
     1422src="Laboratory%20X_files/image001.png" v:shapes="Picture_x0020_6"><![endif]></span></p>
    14081423
    14091424<h2>Step 2: Create the phase</h2>
    14101425
    14111426<p class=MsoNormal>For this step we will take advantage of having an old GSAS
    1412 experiment file with all the parameters for fluroapatite otherwise you’ll have
    1413 to follow the steps used for the <a href="Neutron%20CW%20Powder%20Data.htm">CW
    1414 neutron 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 =
    1417 9.372, c = 6.886</p>
     1427experiment file with all the parameters for <span class=SpellE>fluroapatite</span>
     1428otherwise you’ll have to follow the steps used for the <a
     1429href="Neutron%20CW%20Powder%20Data.htm">CW neutron example on garnet</a> with
     1430the following information:</p>
     1431
     1432<p class=MsoNormal>Phase name = ‘<span class=SpellE>fap</span>’, Space group =
     1433P 63/m, unit cell a = 9.372, c = 6.886</p>
    14181434
    14191435<p class=MsoNormal>Atom coordinates:</p>
     
    16521668</table>
    16531669
    1654 <p class=MsoNormal>To import the fluroapatite phase information from the file
    1655 FAP.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:
    1657 minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin'>Import/Import
    1658 Phase menu</span></b> menu to see a pulldown menu. Select <b style='mso-bidi-font-weight:
     1670<p class=MsoNormal>To import the <span class=SpellE>fluroapatite</span> phase
     1671information from the file FAP.EXP use the <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;mso-bidi-theme-font:minor-latin'>Import/Import
     1674Phase </span></b>menu to see a pulldown menu. Select <b style='mso-bidi-font-weight:
    16591675normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
    1660 minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;
    1661 mso-bidi-theme-font:minor-latin'>from GSAS .EXP file. </span></b>The file
    1662 selection dialog will still be set to the directory the data was found; click
    1663 on <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    1664 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
    1665 Calibri;mso-bidi-theme-font:minor-latin'>FAP.EXP</span></b> and <b
     1676minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>from
     1677GSAS .EXP file. </span></b>The file selection dialog will still be set to the
     1678directory the data was found; click on <b style='mso-bidi-font-weight:normal'><span
     1679style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
     1680mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>FAP.EXP</span></b>
     1681and <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
     1682mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
     1683minor-latin'>Open</span></b> to open it. You will see an <span class=GramE><b
    16661684style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    1667 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
    1668 Calibri;mso-bidi-theme-font:minor-latin'>Open</span></b> to open it. You will
    1669 see an <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    1670 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Is this the
    1671 file you want?</span></b> dialog; press <b style='mso-bidi-font-weight:normal'><span
    1672 style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    1673 mso-hansi-theme-font:minor-latin'>Yes</span></b> to proceed. A small dialog box
    1674 with a phase name of ‘<b style='mso-bidi-font-weight:normal'><span
    1675 style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    1676 mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
    1677 minor-latin'>fap</span></b>’ will appear. We didn’t change it so press <b
     1685mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Is</span></b></span><b
    16781686style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    1679 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
    1680 Calibri;mso-bidi-theme-font:minor-latin'>OK</span></b> to accept it. Next an <b
     1687mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'> this the
     1688file you want?</span></b> <span class=GramE>dialog</span>; press <b
    16811689style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    1682 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Add
    1683 histogram(s)</span></b> dialog will appear; select the <b style='mso-bidi-font-weight:
     1690mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Yes</span></b>
     1691to proceed. A small dialog box with a phase name of ‘<span class=SpellE><b
     1692style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
     1693mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
     1694minor-latin'>fap</span></b></span>’ will appear. We didn’t change it so press <b
     1695style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
     1696mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
     1697minor-latin'>OK</span></b> to accept it. Next an <b style='mso-bidi-font-weight:
    16841698normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
    1685 minor-latin;mso-hansi-theme-font:minor-latin'>PWDR FAP.XRA</span></b> item and
    1686 press <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
     1699minor-latin;mso-hansi-theme-font:minor-latin'>Add histogram(s)</span></b>
     1700dialog will appear; select the <b style='mso-bidi-font-weight:normal'><span
     1701style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
     1702mso-hansi-theme-font:minor-latin'>PWDR FAP.XRA</span></b> item and press <b
     1703style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    16871704mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>OK</span></b>.</p>
    16881705
     
    16911708<p class=MsoNormal>The <b style='mso-bidi-font-weight:normal'><span
    16921709style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    1693 mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
    1694 minor-latin'>GSAS-II data tree</span></b> should now have a <b
    1695 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    1696 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
    1697 Calibri;mso-bidi-theme-font:minor-latin'>Phase</span></b> entry of <b
    1698 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    1699 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
    1700 Calibri;mso-bidi-theme-font:minor-latin'>fap</span></b>. Select it.to view the
    1701 fap phase information</p>
     1710mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>GSAS-II data
     1711tree</span></b> should now have a <b style='mso-bidi-font-weight:normal'><span
     1712style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
     1713mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Phase</span></b>
     1714entry of <span class=SpellE><b style='mso-bidi-font-weight:normal'><span
     1715style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
     1716mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>fap</span></b></span>;
     1717the <span class=SpellE>fap</span> phase information will be shown</p>
    17021718
    17031719<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    1704  id="Picture_x0020_6" o:spid="_x0000_i1043" type="#_x0000_t75" style='width:487.5pt;
    1705  height:375pt;visibility:visible;mso-wrap-style:square'>
    1706  <v:imagedata src="Laboratory%20X_files/image002.png" o:title=""/>
    1707 </v:shape><![endif]--><![if !vml]><img border=0 width=650 height=500
    1708 src="Laboratory%20X_files/image002.png" v:shapes="Picture_x0020_6"><![endif]></span></p>
     1720 id="Picture_x0020_22" o:spid="_x0000_i1043" type="#_x0000_t75" style='width:468pt;
     1721 height:300.75pt;visibility:visible;mso-wrap-style:square'>
     1722 <v:imagedata src="Laboratory%20X_files/image022.png" o:title=""/>
     1723</v:shape><![endif]--><![if !vml]><img border=0 width=624 height=401
     1724src="Laboratory%20X_files/image002.png" v:shapes="Picture_x0020_22"><![endif]></span></p>
    17091725
    17101726<p class=MsoNormal>You can see that the number of each kind of atom gives 2
    17111727formula units per cell. The <b style='mso-bidi-font-weight:normal'><span
    17121728style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    1713 mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
    1714 minor-latin'>Data</span></b> tab will show the sample broadening information,
    1715 etc. associated with the powder data set we just loaded.</p>
     1729mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Data</span></b>
     1730tab will show the sample broadening information, etc. associated with the
     1731powder data set we just loaded.</p>
    17161732
    17171733<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    1718  id="Picture_x0020_22" o:spid="_x0000_i1042" type="#_x0000_t75" style='width:342.75pt;
    1719  height:375pt;visibility:visible;mso-wrap-style:square'>
    1720  <v:imagedata src="Laboratory%20X_files/image003.png" o:title=""/>
    1721 </v:shape><![endif]--><![if !vml]><img border=0 width=457 height=500
    1722 src="Laboratory%20X_files/image003.png" v:shapes="Picture_x0020_22"><![endif]></span></p>
     1734 id="Picture_x0020_3" o:spid="_x0000_i1042" type="#_x0000_t75" style='width:468pt;
     1735 height:300.75pt;visibility:visible;mso-wrap-style:square'>
     1736 <v:imagedata src="Laboratory%20X_files/image028.png" o:title=""/>
     1737</v:shape><![endif]--><![if !vml]><img border=0 width=624 height=401
     1738src="Laboratory%20X_files/image003.png" v:shapes="Picture_x0020_3"><![endif]></span></p>
    17231739
    17241740<p class=MsoNormal>We will return to this window later when we consider the
    1725 effect of crystallite size and mustrain broadening.</p>
     1741effect of crystallite size and <span class=SpellE>mustrain</span> broadening.</p>
    17261742
    17271743<h2>Step 4: Adjust background parameterization</h2>
     
    17321748this very well so find the <b style='mso-bidi-font-weight:normal'><span
    17331749style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    1734 mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
    1735 minor-latin'>Background</span></b> item under <b style='mso-bidi-font-weight:
    1736 normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
    1737 minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;
    1738 mso-bidi-theme-font:minor-latin'>PWDR FAP.XRA: BANK1</span></b> in the <b
     1750mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Background</span></b>
     1751item under <b style='mso-bidi-font-weight:normal'><span style='font-family:
     1752"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
     1753minor-latin;mso-bidi-theme-font:minor-latin'>PWDR FAP.XRA: BANK1</span></b> in
     1754the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
     1755mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
     1756minor-latin'>GSAS-II data tree</span></b> and press it. The <b
    17391757style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    1740 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
    1741 Calibri;mso-bidi-theme-font:minor-latin'>GSAS-II data tree</span></b> and press
    1742 it. The <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    1743 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
    1744 Calibri;mso-bidi-theme-font:minor-latin'>Background</span></b> window will
    1745 appear</p>
     1758mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
     1759minor-latin'>Background</span></b> window will appear</p>
    17461760
    17471761<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    1748  id="Picture_x0020_3" o:spid="_x0000_i1041" type="#_x0000_t75" style='width:294pt;
    1749  height:141pt;visibility:visible;mso-wrap-style:square'>
     1762 id="Picture_x0020_21" o:spid="_x0000_i1041" type="#_x0000_t75" style='width:246.75pt;
     1763 height:160.5pt;visibility:visible;mso-wrap-style:square'>
    17501764 <v:imagedata src="Laboratory%20X_files/image004.png" o:title=""/>
    1751 </v:shape><![endif]--><![if !vml]><img border=0 width=392 height=188
    1752 src="Laboratory%20X_files/image004.png" v:shapes="Picture_x0020_3"><![endif]></span></p>
     1765</v:shape><![endif]--><![if !vml]><img border=0 width=329 height=214
     1766src="Laboratory%20X_files/image024.png" v:shapes="Picture_x0020_21"><![endif]></span></p>
    17531767
    17541768<p class=MsoNormal>Change the background function to <b style='mso-bidi-font-weight:
    17551769normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
    1756 minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;
    1757 mso-bidi-theme-font:minor-latin'>log interpolate</span></b> and the number of
    1758 coefficients to <b style='mso-bidi-font-weight:normal'><span style='font-family:
    1759 "Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
    1760 minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin'>9. </span></b>This
    1761 will put background points at the two limits and at equal spaces in log(2<span
    1762 style='font-family:Symbol'>Q</span>) in between so there are more where the
    1763 background is changing most rapidly. A linear interpolation is then used to
    1764 compute the background for all points in the pattern during the Rietveld
    1765 refinement.</p>
     1770minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>log
     1771interpolate</span></b> and the number of coefficients to <b style='mso-bidi-font-weight:
     1772normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
     1773minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>9.
     1774</span></b>This will put background points at the two limits and at equal
     1775spaces in <span class=GramE>log(</span>2<span style='font-family:Symbol'>Q</span>)
     1776in between so there are more where the background is changing most rapidly. A
     1777linear interpolation is then used to compute the background for all points in
     1778the pattern during the Rietveld refinement.</p>
    17661779
    17671780<h2>Step 5 1<sup>st</sup> Rietveld refinement</h2>
     
    17701783refinement; the histogram scale (found in <b style='mso-bidi-font-weight:normal'><span
    17711784style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    1772 mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
    1773 minor-latin'>Sample Parameters</span></b>) and background will be refined.
    1774 Press <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    1775 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
    1776 Calibri;mso-bidi-theme-font:minor-latin'>Calculate/Refine</span></b> in the <b
     1785mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Sample
     1786Parameters</span></b>) and background will be refined. Press <b
    17771787style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    1778 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
    1779 Calibri;mso-bidi-theme-font:minor-latin'>GSAS-II data tree</span></b> menu. You
    1780 will be asked for a project file name, we used ‘f<b style='mso-bidi-font-weight:
     1788mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
     1789minor-latin'>Calculate/Refine</span></b> in the <b style='mso-bidi-font-weight:
    17811790normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
    1782 minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;
    1783 mso-bidi-theme-font:minor-latin'>ap</span></b>’ and made the file <b
    1784 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    1785 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
    1786 Calibri;mso-bidi-theme-font:minor-latin'>fap.gpx</span></b>. The refinement
    1787 proceeds and when complete (Rwp ~45.2%) a small dialog box will appear asking <b
    1788 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    1789 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
    1790 Calibri;mso-bidi-theme-font:minor-latin'>Load new result?</span></b> Press <b
    1791 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    1792 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
    1793 Calibri;mso-bidi-theme-font:minor-latin'>OK</span></b>; the windows will be
    1794 updated and a new plot is displayed.</p>
     1791minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>GSAS-II
     1792data tree</span></b> menu. You will be asked for a project file name, we used ‘<span
     1793class=SpellE>f<b style='mso-bidi-font-weight:normal'><span style='font-family:
     1794"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
     1795minor-latin;mso-bidi-theme-font:minor-latin'>ap</span></b></span>’ and made the
     1796file <span class=SpellE><b style='mso-bidi-font-weight:normal'><span
     1797style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
     1798mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>fap.gpx</span></b></span>.
     1799The refinement proceeds and when complete (<span class=SpellE>Rwp</span>
     1800~45.2%) a small dialog box will appear asking <b style='mso-bidi-font-weight:
     1801normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
     1802minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Load
     1803new result?</span></b> Press <b style='mso-bidi-font-weight:normal'><span
     1804style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
     1805mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>OK</span></b>;
     1806the windows will be updated and a new plot is displayed.</p>
    17951807
    17961808<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    1797  id="Picture_x0020_24" o:spid="_x0000_i1040" type="#_x0000_t75" style='width:525pt;
    1798  height:450pt;visibility:visible;mso-wrap-style:square'>
     1809 id="_x0000_i1040" type="#_x0000_t75" style='width:525pt;height:450pt;
     1810 visibility:visible;mso-wrap-style:square'>
    17991811 <v:imagedata src="Laboratory%20X_files/image005.png" o:title=""/>
    18001812</v:shape><![endif]--><![if !vml]><img border=0 width=700 height=600
    1801 src="Laboratory%20X_files/image005.png" v:shapes="Picture_x0020_24"><![endif]></span></p>
     1813src="Laboratory%20X_files/image005.png" v:shapes="_x0000_i1040"><![endif]></span></p>
    18021814
    18031815<p class=MsoNormal>Expanding the plot shows that much of the difference is that
    18041816the calculated peaks are out of place. This is due to lattice parameters and
    1805 also that in this Bragg-Brentano experiment the sample position is offset from
    1806 the focusing circle. <b style='mso-bidi-font-weight:normal'>Important</b>: this
    1807 is the most likely reason for peaks displacement errors in laboratory data, not
     1817also that in this Bragg-Brentano experiment the sample position is offset from the
     1818focusing circle. <b style='mso-bidi-font-weight:normal'>Important</b>: this is
     1819the most likely reason for peaks displacement errors in laboratory data, not
    18081820the zero point. The lattice parameter flag is on the <b style='mso-bidi-font-weight:
    18091821normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
    1810 minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;
    1811 mso-bidi-theme-font:minor-latin'>General</span></b> tab for the <b
     1822minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>General</span></b>
     1823tab for the <b style='mso-bidi-font-weight:normal'><span style='font-family:
     1824"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
     1825minor-latin;mso-bidi-theme-font:minor-latin'>Phase</span></b> <span
     1826class=SpellE><b style='mso-bidi-font-weight:normal'><span style='font-family:
     1827"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
     1828minor-latin;mso-bidi-theme-font:minor-latin'>fap</span></b></span> and the
     1829sample displacement is found on the <b style='mso-bidi-font-weight:normal'><span
     1830style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
     1831mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Sample Parameters</span></b>
     1832item under <b style='mso-bidi-font-weight:normal'><span style='font-family:
     1833"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
     1834minor-latin;mso-bidi-theme-font:minor-latin'>PWDR FAP.XRA: BANK1 </span></b>in
     1835the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
     1836mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
     1837minor-latin'>GSAS-II data tree</span></b>. Go to both places and set those
     1838flags; make sure that the <b style='mso-bidi-font-weight:normal'><span
     1839style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
     1840mso-hansi-theme-font:minor-latin'>Diffractometer type</span></b> is <b
    18121841style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    1813 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
    1814 Calibri;mso-bidi-theme-font:minor-latin'>Phase</span></b> <b style='mso-bidi-font-weight:
    1815 normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
    1816 minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;
    1817 mso-bidi-theme-font:minor-latin'>fap</span></b> and the sample displacement is
    1818 found on the <b style='mso-bidi-font-weight:normal'><span style='font-family:
    1819 "Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
    1820 minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin'>Sample
    1821 Parameters</span></b> item under <b style='mso-bidi-font-weight:normal'><span
    1822 style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    1823 mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
    1824 minor-latin'>PWDR FAP.XRA: BANK1 </span></b>in the <b style='mso-bidi-font-weight:
    1825 normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
    1826 minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;
    1827 mso-bidi-theme-font:minor-latin'>GSAS-II data tree</span></b>. Go to both
    1828 places and set those flags; make sure that the <b style='mso-bidi-font-weight:
    1829 normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
    1830 minor-latin;mso-hansi-theme-font:minor-latin'>Diffractometer type</span></b> is
    1831 <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    18321842mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Bragg-Brentano</span></b>.</p>
    18331843
     
    18361846<p class=MsoNormal>Now do the Rietveld refinement by <b style='mso-bidi-font-weight:
    18371847normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
    1838 minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;
    1839 mso-bidi-theme-font:minor-latin'>Calculate/Refine</span></b> menu on <b
    1840 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    1841 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
    1842 Calibri;mso-bidi-theme-font:minor-latin'>GSAS-II data tree</span></b> window.
    1843 The plot will be</p>
     1848minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Calculate/Refine</span></b>
     1849menu on <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
     1850mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
     1851minor-latin'>GSAS-II data tree</span></b> window. The plot will be</p>
    18441852
    18451853<p class=MsoNormal><!--[if gte vml 1]><v:shapetype id="_x0000_t202"
     
    19101918      cropbottom="8083f" cropleft="21159f" cropright="21533f"/>
    19111919    </v:shape><![endif]--><![if !vml]><img width=167 height=194
    1912     src="Laboratory%20X_files/image024.png" v:shapes="Picture_x0020_19"><![endif]></span></p>
     1920    src="Laboratory%20X_files/image025.png" v:shapes="Picture_x0020_19"><![endif]></span></p>
    19131921    </div>
    19141922    <![if !mso]></td>
     
    19201928
    19211929</span><![endif]><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    1922  id="Picture_x0020_25" o:spid="_x0000_i1039" type="#_x0000_t75" style='width:525pt;
    1923  height:450pt;visibility:visible;mso-wrap-style:square'>
     1930 id="_x0000_i1039" type="#_x0000_t75" style='width:525pt;height:450pt;
     1931 visibility:visible;mso-wrap-style:square'>
    19241932 <v:imagedata src="Laboratory%20X_files/image008.png" o:title=""/>
    19251933</v:shape><![endif]--><![if !vml]><img border=0 width=700 height=600
    1926 src="Laboratory%20X_files/image008.png" v:shapes="Picture_x0020_25"><![endif]></span></p>
    1927 
    1928 <p class=MsoNormal>noticeably improved (Rwp ~14.5%). Close inspection (see
    1929 inset) shows that most of the differences are in the widths of the peaks so we
    1930 should refine crystallite size and mustrain parameters next.</p>
     1934src="Laboratory%20X_files/image008.png" v:shapes="_x0000_i1039"><![endif]></span></p>
     1935
     1936<p class=MsoNormal><span class=GramE>noticeably</span> improved (<span
     1937class=SpellE>Rwp</span> ~14.5%). Close inspection (see inset) shows that most
     1938of the differences are in the widths of the peaks so we should refine
     1939crystallite size and <span class=SpellE>mustrain</span> parameters next.</p>
    19311940
    19321941<h2>Step 7 3<sup>rd</sup> Rietveld refinement</h2>
     
    19341943<p class=MsoNormal>Select the <b style='mso-bidi-font-weight:normal'><span
    19351944style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    1936 mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
    1937 minor-latin'>Phases/fap</span></b> item in the <b style='mso-bidi-font-weight:
     1945mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Phases/<span
     1946class=SpellE>fap</span></span></b> item in the <b style='mso-bidi-font-weight:
    19381947normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
    1939 minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;
    1940 mso-bidi-theme-font:minor-latin'>GSAS-II data tree</span></b> and then select
    1941 the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    1942 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
    1943 Calibri;mso-bidi-theme-font:minor-latin'>Data</span></b> tab and set the refine
    1944 flags for both size and mustrain. The window should look like</p>
     1948minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>GSAS-II
     1949data tree</span></b> and then select the <b style='mso-bidi-font-weight:normal'><span
     1950style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
     1951mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Data</span></b>
     1952tab and set the refine flags for both size and <span class=SpellE>mustrain</span>.
     1953The window should look like</p>
    19451954
    19461955<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    1947  id="Picture_x0020_26" o:spid="_x0000_i1038" type="#_x0000_t75" style='width:342.75pt;
    1948  height:375pt;visibility:visible;mso-wrap-style:square'>
    1949  <v:imagedata src="Laboratory%20X_files/image009.png" o:title=""/>
    1950 </v:shape><![endif]--><![if !vml]><img border=0 width=457 height=500
    1951 src="Laboratory%20X_files/image009.png" v:shapes="Picture_x0020_26"><![endif]></span></p>
     1956 id="Picture_x0020_23" o:spid="_x0000_i1038" type="#_x0000_t75" style='width:468pt;
     1957 height:300.75pt;visibility:visible;mso-wrap-style:square'>
     1958 <v:imagedata src="Laboratory%20X_files/image026.png" o:title=""/>
     1959</v:shape><![endif]--><![if !vml]><img border=0 width=624 height=401
     1960src="Laboratory%20X_files/image033.png" v:shapes="Picture_x0020_23"><![endif]></span></p>
    19521961
    19531962<p class=MsoNormal>Now do the refinement; press the <b style='mso-bidi-font-weight:
    19541963normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
    1955 minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;
    1956 mso-bidi-theme-font:minor-latin'>Calculate/Refine</span></b> menu item on the <b
    1957 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    1958 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
    1959 Calibri;mso-bidi-theme-font:minor-latin'>GSAS-II data tree</span></b> window.
    1960 Do not be alarmed about how the Rwp jumps around on the progress bar; that is a
    1961 consequence of how the Levenberg-Marquardt algorithm does a least squares
    1962 minimization. The result in the end is noticeably better than before
    1963 (Rwp=11.2%)</p>
     1964minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Calculate/Refine</span></b>
     1965menu item on the <b style='mso-bidi-font-weight:normal'><span style='font-family:
     1966"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
     1967minor-latin;mso-bidi-theme-font:minor-latin'>GSAS-II data window</span></b>. Do
     1968not be alarmed about how the <span class=SpellE>Rwp</span> jumps around on the
     1969progress bar; that is a consequence of how the <span class=SpellE>Levenberg</span>-Marquardt
     1970algorithm does a least squares minimization. The result in the end is
     1971noticeably better than before (<span class=SpellE>Rwp</span>=11.2%)</p>
    19641972
    19651973<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    1966  id="Picture_x0020_27" o:spid="_x0000_i1037" type="#_x0000_t75" style='width:525pt;
    1967  height:450pt;visibility:visible;mso-wrap-style:square'>
     1974 id="_x0000_i1037" type="#_x0000_t75" style='width:525pt;height:450pt;
     1975 visibility:visible;mso-wrap-style:square'>
    19681976 <v:imagedata src="Laboratory%20X_files/image010.png" o:title=""/>
    19691977</v:shape><![endif]--><![if !vml]><img border=0 width=700 height=600
    1970 src="Laboratory%20X_files/image010.png" v:shapes="Picture_x0020_27"><![endif]></span></p>
     1978src="Laboratory%20X_files/image010.png" v:shapes="_x0000_i1037"><![endif]></span></p>
    19711979
    19721980<h2>Step 8. 4<sup>th</sup> Rietveld refinement</h2>
     
    19741982<p class=MsoNormal>Now we can refine atom parameters. Select <b
    19751983style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    1976 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
    1977 Calibri;mso-bidi-theme-font:minor-latin'>Phases/fap </span></b>and the <b
     1984mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
     1985minor-latin'>Phases/<span class=SpellE>fap</span> </span></b>and the <b
    19781986style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    1979 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
    1980 Calibri;mso-bidi-theme-font:minor-latin'>Atoms</span></b> tab; the <b
    1981 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    1982 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
    1983 Calibri;mso-bidi-theme-font:minor-latin'>Phase data for fap</span></b> window
    1984 will display</p>
     1987mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
     1988minor-latin'>Atoms</span></b> tab; the <b style='mso-bidi-font-weight:normal'><span
     1989style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
     1990mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Phase data
     1991for <span class=SpellE>fap</span></span></b> window will display</p>
    19851992
    19861993<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    1987  id="Picture_x0020_28" o:spid="_x0000_i1036" type="#_x0000_t75" style='width:525pt;
    1988  height:225pt;visibility:visible;mso-wrap-style:square'>
    1989  <v:imagedata src="Laboratory%20X_files/image011.png" o:title=""/>
    1990 </v:shape><![endif]--><![if !vml]><img border=0 width=700 height=300
    1991 src="Laboratory%20X_files/image011.png" v:shapes="Picture_x0020_28"><![endif]></span></p>
     1994 id="Picture_x0020_24" o:spid="_x0000_i1036" type="#_x0000_t75" style='width:468pt;
     1995 height:300.75pt;visibility:visible;mso-wrap-style:square'>
     1996 <v:imagedata src="Laboratory%20X_files/image034.png" o:title=""/>
     1997</v:shape><![endif]--><![if !vml]><img border=0 width=624 height=401
     1998src="Laboratory%20X_files/image035.png" v:shapes="Picture_x0020_24"><![endif]></span></p>
    19921999
    19932000<p class=MsoNormal>Double click the <b style='mso-bidi-font-weight:normal'><span
    19942001style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    1995 mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
    1996 minor-latin'>refine</span></b> column header; a new window will show <b
    1997 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    1998 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
    1999 Calibri;mso-bidi-theme-font:minor-latin'>Refinement controls</span></b></p>
     2002mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>refine</span></b>
     2003column header; a new window will show <b style='mso-bidi-font-weight:normal'><span
     2004style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
     2005mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Refinement
     2006controls</span></b></p>
    20002007
    20012008<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    2002  id="Picture_x0020_23" o:spid="_x0000_i1035" type="#_x0000_t75" style='width:259.5pt;
    2003  height:252pt;visibility:visible;mso-wrap-style:square'>
    2004  <v:imagedata src="Laboratory%20X_files/image012.png" o:title=""/>
    2005 </v:shape><![endif]--><![if !vml]><img border=0 width=346 height=336
    2006 src="Laboratory%20X_files/image012.png" v:shapes="Picture_x0020_23"><![endif]></span></p>
     2009 id="Picture_x0020_25" o:spid="_x0000_i1035" type="#_x0000_t75" style='width:171.75pt;
     2010 height:150pt;visibility:visible;mso-wrap-style:square'>
     2011 <v:imagedata src="Laboratory%20X_files/image036.png" o:title=""/>
     2012</v:shape><![endif]--><![if !vml]><img border=0 width=229 height=200
     2013src="Laboratory%20X_files/image036.png" v:shapes="Picture_x0020_25"><![endif]></span></p>
    20072014
    20082015<p class=MsoNormal>Select <b style='mso-bidi-font-weight:normal'><span
    20092016style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    2010 mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
    2011 minor-latin'>X - coordinates</span></b> and <b style='mso-bidi-font-weight:
     2017mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>X -
     2018coordinates</span></b> and <b style='mso-bidi-font-weight:normal'><span
     2019style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
     2020mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>U - thermal
     2021parameters</span></b> and press <b style='mso-bidi-font-weight:normal'><span
     2022style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
     2023mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>OK</span></b>.
     2024The <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
     2025mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
     2026minor-latin'>Atoms</span></b> tab will show new <b style='mso-bidi-font-weight:
    20122027normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
    2013 minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;
    2014 mso-bidi-theme-font:minor-latin'>U - thermal parameters</span></b> and press <b
    2015 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    2016 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
    2017 Calibri;mso-bidi-theme-font:minor-latin'>OK</span></b>. The <b
    2018 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    2019 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
    2020 Calibri;mso-bidi-theme-font:minor-latin'>Atoms</span></b> tab will show new <b
    2021 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    2022 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
    2023 Calibri;mso-bidi-theme-font:minor-latin'>refine</span></b> flags</p>
     2028minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>refine</span></b>
     2029flags</p>
    20242030
    20252031<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    2026  id="Picture_x0020_29" o:spid="_x0000_i1034" type="#_x0000_t75" style='width:525pt;
    2027  height:225pt;visibility:visible;mso-wrap-style:square'>
    2028  <v:imagedata src="Laboratory%20X_files/image013.png" o:title=""/>
    2029 </v:shape><![endif]--><![if !vml]><img border=0 width=700 height=300
    2030 src="Laboratory%20X_files/image013.png" v:shapes="Picture_x0020_29"><![endif]></span></p>
     2032 id="Picture_x0020_26" o:spid="_x0000_i1034" type="#_x0000_t75" style='width:468pt;
     2033 height:227.25pt;visibility:visible;mso-wrap-style:square'>
     2034 <v:imagedata src="Laboratory%20X_files/image037.png" o:title=""/>
     2035</v:shape><![endif]--><![if !vml]><img border=0 width=624 height=303
     2036src="Laboratory%20X_files/image038.png" v:shapes="Picture_x0020_26"><![endif]></span></p>
    20312037
    20322038<p class=MsoNormal>Now run the refinement; press the <b style='mso-bidi-font-weight:
    20332039normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
    2034 minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;
    2035 mso-bidi-theme-font:minor-latin'>Calculate/Refine</span></b> menu item on the <b
    2036 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    2037 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
    2038 Calibri;mso-bidi-theme-font:minor-latin'>GSAS-II data tree</span></b> window.
    2039 The result is a bit better (Rwp=10.4%) and the plot is pretty much the same as
    2040 before</p>
     2040minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Calculate/Refine</span></b>
     2041menu item on the <b style='mso-bidi-font-weight:normal'><span style='font-family:
     2042"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
     2043minor-latin;mso-bidi-theme-font:minor-latin'>GSAS-II data tree</span></b> <span
     2044class=GramE>window</span>. The result is a bit better (<span class=SpellE>Rwp</span>=10.4%)
     2045and the plot is pretty much the same as before</p>
    20412046
    20422047<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
     
    20472052src="Laboratory%20X_files/image014.png" v:shapes="Picture_x0020_30"><![endif]></span></p>
    20482053
    2049 <p class=MsoNormal>and the atom parameters are</p>
     2054<p class=MsoNormal><span class=GramE>and</span> the atom parameters are</p>
    20502055
    20512056<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    2052  id="Picture_x0020_15" o:spid="_x0000_i1032" type="#_x0000_t75" style='width:525pt;
    2053  height:225pt;visibility:visible;mso-wrap-style:square'>
    2054  <v:imagedata src="Laboratory%20X_files/image015.png" o:title=""/>
    2055 </v:shape><![endif]--><![if !vml]><img border=0 width=700 height=300
    2056 src="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
    2059 has the result of the last cycle of refinement with values and esds for all the
    2060 parameters</p>
     2057 id="Picture_x0020_27" o:spid="_x0000_i1032" type="#_x0000_t75" style='width:468pt;
     2058 height:174pt;visibility:visible;mso-wrap-style:square'>
     2059 <v:imagedata src="Laboratory%20X_files/image039.png" o:title=""/>
     2060</v:shape><![endif]--><![if !vml]><img border=0 width=624 height=232
     2061src="Laboratory%20X_files/image040.png" v:shapes="Picture_x0020_27"><![endif]></span></p>
     2062
     2063<p class=MsoNormal>The refinement is now essentially complete. The file <span
     2064class=SpellE>fap.lst</span> has the result of the last cycle of refinement with
     2065values and <span class=SpellE>esds</span> for all the parameters</p>
    20612066
    20622067<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
     
    20682073<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
    20692074font-family:"Courier New";font-weight:normal'><span
    2070 style='mso-spacerun:yes'> </span>Number of function calls: 12<span
    2071 style='mso-spacerun:yes'>  </span>Number of observations:<span
    2072 style='mso-spacerun:yes'>  </span>5751<span style='mso-spacerun:yes'>  </span>Number
    2073 of parameters:<span style='mso-spacerun:yes'>  </span>34<o:p></o:p></span></h2>
     2075style='mso-spacerun:yes'> </span>Number of function calls: <span class=GramE>12<span
     2076style='mso-spacerun:yes'>  </span>Number</span> of observations:<span
     2077style='mso-spacerun:yes'>  </span>5751<span style='mso-spacerun:yes'> 
     2078</span>Number of parameters:<span style='mso-spacerun:yes'>  </span>34<o:p></o:p></span></h2>
    20742079
    20752080<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
     
    20812086<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
    20822087font-family:"Courier New";font-weight:normal'><span
    2083 style='mso-spacerun:yes'> </span>wR =<span style='mso-spacerun:yes'>  
    2084 </span>10.38%, chi**2 =<span style='mso-spacerun:yes'>      </span>19687.8,
    2085 reduced chi**2 =<span style='mso-spacerun:yes'>   </span>3.44<o:p></o:p></span></h2>
     2088style='mso-spacerun:yes'> </span><span class=SpellE><span class=GramE>wR</span></span>
     2089=<span style='mso-spacerun:yes'>   </span>10.38%, chi**2 =<span
     2090style='mso-spacerun:yes'>      </span>19687.8, reduced chi**2 =<span
     2091style='mso-spacerun:yes'>   </span>3.44<o:p></o:p></span></h2>
    20862092
    20872093<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
     
    20972103<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
    20982104font-family:"Courier New";font-weight:normal'><span
    2099 style='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;
    2103 font-family:"Courier New";font-weight:normal'><span
    2104 style='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;
    2108 font-family:"Courier New";font-weight:normal'><span
    2109 style='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>
     2105style='mso-spacerun:yes'> </span><span class=GramE>name<span
     2106style='mso-spacerun:yes'>  </span>:</span><span
     2107style='mso-spacerun:yes'>          </span>0::A0<o:p></o:p></span></h2>
     2108
     2109<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
     2110font-family:"Courier New";font-weight:normal'><span
     2111style='mso-spacerun:yes'> </span><span class=GramE>value :</span><span
     2112style='mso-spacerun:yes'>         </span>0.0152<o:p></o:p></span></h2>
     2113
     2114<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
     2115font-family:"Courier New";font-weight:normal'><span
     2116style='mso-spacerun:yes'> </span><span class=GramE>sig</span><span
     2117style='mso-spacerun:yes'>   </span>:<span style='mso-spacerun:yes'>        
     2118</span>0.0000<o:p></o:p></span></h2>
    21112119
    21122120<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
     
    21202128font-family:"Courier New";font-weight:normal'><span
    21212129style='mso-spacerun:yes'> </span>Result for phase:<span
    2122 style='mso-spacerun:yes'>  </span>fap<o:p></o:p></span></h2>
     2130style='mso-spacerun:yes'>  </span><span class=SpellE>fap</span><o:p></o:p></span></h2>
    21232131
    21242132<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
     
    21282136<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
    21292137font-family:"Courier New";font-weight:normal'><span style='mso-spacerun:yes'> 
    2130 </span>names :<span style='mso-spacerun:yes'>            </span>A11<span
     2138</span><span class=GramE>names :</span><span
     2139style='mso-spacerun:yes'>            </span>A11<span
    21312140style='mso-spacerun:yes'>            </span>A22<span
    21322141style='mso-spacerun:yes'>            </span>A33<span
    2133 style='mso-spacerun:yes'>        </span><span
    2134 style='mso-spacerun:yes'>    </span>A12<span
     2142style='mso-spacerun:yes'>            </span>A12<span
    21352143style='mso-spacerun:yes'>            </span>A13<span
    21362144style='mso-spacerun:yes'>            </span>A23<o:p></o:p></span></h2>
     
    21382146<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
    21392147font-family:"Courier New";font-weight:normal'><span style='mso-spacerun:yes'> 
    2140 </span>values:<span style='mso-spacerun:yes'>    </span>0.015180436<span
    2141 style='mso-spacerun:yes'>    </span>0.015180436<span
     2148</span><span class=GramE>values</span>:<span style='mso-spacerun:yes'>   
     2149</span>0.015180436<span style='mso-spacerun:yes'>    </span>0.015180436<span
    21422150style='mso-spacerun:yes'>    </span>0.021090011<span
    21432151style='mso-spacerun:yes'>    </span>0.015180436<span
     
    21472155<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
    21482156font-family:"Courier New";font-weight:normal'><span style='mso-spacerun:yes'> 
    2149 </span>esds<span style='mso-spacerun:yes'>  </span>:<span
     2157</span><span class=SpellE><span class=GramE>esds</span></span><span
     2158class=GramE><span style='mso-spacerun:yes'>  </span>:</span><span
    21502159style='mso-spacerun:yes'>    </span>0.000000320<span
    21512160style='mso-spacerun:yes'>                   </span>0.000000255<span
     
    21582167<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
    21592168font-family:"Courier New";font-weight:normal'><span style='mso-spacerun:yes'> 
    2160 </span>names :<span style='mso-spacerun:yes'>           </span>a<span
     2169</span><span class=GramE>names :</span><span
     2170style='mso-spacerun:yes'>           </span>a<span
    21612171style='mso-spacerun:yes'>           </span>b<span
    21622172style='mso-spacerun:yes'>           </span>c<span
     
    21682178<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
    21692179font-family:"Courier New";font-weight:normal'><span style='mso-spacerun:yes'> 
    2170 </span>values:<span style='mso-spacerun:yes'>    </span>9.371891<span
    2171 style='mso-spacerun:yes'>    </span>9.371891<span style='mso-spacerun:yes'>   
    2172 </span>6.885914<span style='mso-spacerun:yes'>     </span>90.0000<span
    2173 style='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>
     2180</span><span class=GramE>values</span>:<span style='mso-spacerun:yes'>   
     2181</span>9.371891<span style='mso-spacerun:yes'>    </span>9.371891<span
     2182style='mso-spacerun:yes'>    </span>6.885914<span style='mso-spacerun:yes'>    
     2183</span>90.0000<span style='mso-spacerun:yes'>     </span>90.0000<span
     2184style='mso-spacerun:yes'>    </span>120.0000<span style='mso-spacerun:yes'>    
     2185</span>523.777<o:p></o:p></span></h2>
    21752186
    21762187<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
    21772188font-family:"Courier New";font-weight:normal'><span style='mso-spacerun:yes'> 
    2178 </span>esds<span style='mso-spacerun:yes'>  </span>:<span
     2189</span><span class=SpellE><span class=GramE>esds</span></span><span
     2190class=GramE><span style='mso-spacerun:yes'>  </span>:</span><span
    21792191style='mso-spacerun:yes'>    </span>0.000189<span
    21802192style='mso-spacerun:yes'>                </span>0.000042<span
    2181 style='mso-spacerun:yes'>                         </span><span
    2182 style='mso-spacerun:yes'>                  </span>0.008<o:p></o:p></span></h2>
     2193style='mso-spacerun:yes'>                                          
     2194</span>0.008<o:p></o:p></span></h2>
    21832195
    21842196<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
     
    21912203<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
    21922204font-family:"Courier New";font-weight:normal'><span style='mso-spacerun:yes'>  
    2193 </span>name<span style='mso-spacerun:yes'>      </span>x<span
    2194 style='mso-spacerun:yes'>         </span>y<span
     2205</span><span class=GramE>name</span><span style='mso-spacerun:yes'>     
     2206</span>x<span style='mso-spacerun:yes'>         </span>y<span
    21952207style='mso-spacerun:yes'>         </span>z<span style='mso-spacerun:yes'>     
    2196 </span>frac<span style='mso-spacerun:yes'>   </span>Uiso<span
    2197 style='mso-spacerun:yes'>     </span>U11<span style='mso-spacerun:yes'>    
    2198 </span>U22<span style='mso-spacerun:yes'>     </span>U33<span
    2199 style='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>
     2208</span><span class=SpellE>frac</span><span style='mso-spacerun:yes'>   </span><span
     2209class=SpellE>Uiso</span><span style='mso-spacerun:yes'>     </span>U11<span
     2210style='mso-spacerun:yes'>     </span>U22<span style='mso-spacerun:yes'>    
     2211</span>U33<span style='mso-spacerun:yes'>     </span>U12<span
     2212style='mso-spacerun:yes'>     </span>U13<span style='mso-spacerun:yes'>    
     2213</span>U23<o:p></o:p></span></h2>
    22012214
    22022215<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
     
    22102223<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
    22112224font-family:"Courier New";font-weight:normal'><span
    2212 style='mso-spacerun:yes'> </span>values:<span style='mso-spacerun:yes'>  
    2213 </span>0.33333<span style='mso-spacerun:yes'>   </span>0.66667<span
    2214 style='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;
    2218 font-family:"Courier New";font-weight:normal'><span
    2219 style='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>
     2225style='mso-spacerun:yes'> </span><span class=GramE>values</span>:<span
     2226style='mso-spacerun:yes'>   </span>0.33333<span style='mso-spacerun:yes'>  
     2227</span>0.66667<span style='mso-spacerun:yes'>   </span>0.00202<span
     2228style='mso-spacerun:yes'>   </span>1.000 0.00840<o:p></o:p></span></h2>
     2229
     2230<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
     2231font-family:"Courier New";font-weight:normal'><span
     2232style='mso-spacerun:yes'> </span><span class=GramE>sig</span><span
     2233style='mso-spacerun:yes'>   </span>:<span
     2234style='mso-spacerun:yes'>                       </span>0.00030<span
     2235style='mso-spacerun:yes'>         </span>0.00036<o:p></o:p></span></h2>
    22222236
    22232237<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
     
    22282242<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
    22292243font-family:"Courier New";font-weight:normal'><span
    2230 style='mso-spacerun:yes'> </span>values:<span style='mso-spacerun:yes'>  
    2231 </span>0.24161<span style='mso-spacerun:yes'>   </span>0.99231<span
    2232 style='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;
    2236 font-family:"Courier New";font-weight:normal'><span
    2237 style='mso-spacerun:yes'> </span>sig<span style='mso-spacerun:yes'>  
    2238 </span>:<span style='mso-spacerun:yes'>   </span>0.00016<span
    2239 style='mso-spacerun:yes'>   </span>0.00019<span
    2240 style='mso-spacerun:yes'>                  </span><span
    2241 style='mso-spacerun:yes'> </span>0.00029<o:p></o:p></span></h2>
     2244style='mso-spacerun:yes'> </span><span class=GramE>values</span>:<span
     2245style='mso-spacerun:yes'>   </span>0.24161<span style='mso-spacerun:yes'>  
     2246</span>0.99231<span style='mso-spacerun:yes'>   </span>0.25000<span
     2247style='mso-spacerun:yes'>   </span>1.000 0.00712<o:p></o:p></span></h2>
     2248
     2249<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
     2250font-family:"Courier New";font-weight:normal'><span
     2251style='mso-spacerun:yes'> </span><span class=GramE>sig</span><span
     2252style='mso-spacerun:yes'>   </span>:<span style='mso-spacerun:yes'>  
     2253</span>0.00016<span style='mso-spacerun:yes'>   </span>0.00019<span
     2254style='mso-spacerun:yes'>                   </span>0.00029<o:p></o:p></span></h2>
    22422255
    22432256<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
     
    22482261<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
    22492262font-family:"Courier New";font-weight:normal'><span
    2250 style='mso-spacerun:yes'> </span>values:<span style='mso-spacerun:yes'>  
    2251 </span>0.39715<span style='mso-spacerun:yes'>   </span>0.36781<span
    2252 style='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;
    2256 font-family:"Courier New";font-weight:normal'><span
    2257 style='mso-spacerun:yes'> </span>sig<span style='mso-spacerun:yes'>  
    2258 </span>:<span style='mso-spacerun:yes'>   </span>0.00020<span
    2259 style='mso-spacerun:yes'>   </span>0.00019<span
     2263style='mso-spacerun:yes'> </span><span class=GramE>values</span>:<span
     2264style='mso-spacerun:yes'>   </span>0.39715<span style='mso-spacerun:yes'>  
     2265</span>0.36781<span style='mso-spacerun:yes'>   </span>0.25000<span
     2266style='mso-spacerun:yes'>   </span>1.000 0.00719<o:p></o:p></span></h2>
     2267
     2268<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
     2269font-family:"Courier New";font-weight:normal'><span
     2270style='mso-spacerun:yes'> </span><span class=GramE>sig</span><span
     2271style='mso-spacerun:yes'>   </span>:<span style='mso-spacerun:yes'>  
     2272</span>0.00020<span style='mso-spacerun:yes'>   </span>0.00019<span
    22602273style='mso-spacerun:yes'>                   </span>0.00040<o:p></o:p></span></h2>
    22612274
    22622275<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
    22632276font-family:"Courier New";font-weight:normal'><span
    2264 style='mso-spacerun:yes'>     </span>F4<span style='mso-spacerun:yes'>     
    2265 </span>F:<o:p></o:p></span></h2>
    2266 
    2267 <h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
    2268 font-family:"Courier New";font-weight:normal'><span
    2269 style='mso-spacerun:yes'> </span>values:<span style='mso-spacerun:yes'>  
    2270 </span>0.00000<span style='mso-spacerun:yes'>   </span>0.00000<span
    2271 style='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;
    2275 font-family:"Courier New";font-weight:normal'><span
    2276 style='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>
     2277style='mso-spacerun:yes'>     </span>F4 <span
     2278style='mso-spacerun:yes'>     </span>F:<o:p></o:p></span></h2>
     2279
     2280<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
     2281font-family:"Courier New";font-weight:normal'><span
     2282style='mso-spacerun:yes'> </span><span class=GramE>values</span>:<span
     2283style='mso-spacerun:yes'>   </span>0.00000<span style='mso-spacerun:yes'>  
     2284</span>0.00000<span style='mso-spacerun:yes'>   </span>0.25000<span
     2285style='mso-spacerun:yes'>   </span>1.000 0.01746<o:p></o:p></span></h2>
     2286
     2287<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
     2288font-family:"Courier New";font-weight:normal'><span
     2289style='mso-spacerun:yes'> </span><span class=GramE>sig</span><span
     2290style='mso-spacerun:yes'>   </span>:<span
     2291style='mso-spacerun:yes'>                                       </span>0.00142<o:p></o:p></span></h2>
    22792292
    22802293<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
     
    22852298<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
    22862299font-family:"Courier New";font-weight:normal'><span
    2287 style='mso-spacerun:yes'> </span>values:<span style='mso-spacerun:yes'>  
    2288 </span>0.32546<span style='mso-spacerun:yes'>   </span>0.48503<span
    2289 style='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;
    2293 font-family:"Courier New";font-weight:normal'><span
    2294 style='mso-spacerun:yes'> </span>sig<span style='mso-spacerun:yes'>  
    2295 </span>:<span style='mso-spacerun:yes'>   </span>0.00043<span
    2296 style='mso-spacerun:yes'>   </span>0.00044<span
     2300style='mso-spacerun:yes'> </span><span class=GramE>values</span>:<span
     2301style='mso-spacerun:yes'>   </span>0.32546<span style='mso-spacerun:yes'>  
     2302</span>0.48503<span style='mso-spacerun:yes'>   </span>0.25000<span
     2303style='mso-spacerun:yes'>   </span>1.000 0.00814<o:p></o:p></span></h2>
     2304
     2305<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
     2306font-family:"Courier New";font-weight:normal'><span
     2307style='mso-spacerun:yes'> </span><span class=GramE>sig</span><span
     2308style='mso-spacerun:yes'>   </span>:<span style='mso-spacerun:yes'>  
     2309</span>0.00043<span style='mso-spacerun:yes'>   </span>0.00044<span
    22972310style='mso-spacerun:yes'>                   </span>0.00105<o:p></o:p></span></h2>
    22982311
    22992312<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
    23002313font-family:"Courier New";font-weight:normal'><span
    2301 style='mso-spacerun:yes'>     </span>O6<span style='mso-spacerun:yes'>     
    2302 </span>O:<o:p></o:p></span></h2>
    2303 
    2304 <h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
    2305 font-family:"Courier New";font-weight:normal'><span
    2306 style='mso-spacerun:yes'> </span>values:<span style='mso-spacerun:yes'>  
    2307 </span>0.59033<span style='mso-spacerun:yes'>   </span>0.46939<span
    2308 style='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;
    2312 font-family:"Courier New";font-weight:normal'><span
    2313 style='mso-spacerun:yes'> </span>sig<span style='mso-spacerun:yes'>  
    2314 </span>:<span style='mso-spacerun:yes'>   </span>0.00045<span
    2315 style='mso-spacerun:yes'>   </span>0.00048<span
     2314style='mso-spacerun:yes'>     </span>O6<span style='mso-spacerun:yes'>    
     2315</span><span style='mso-spacerun:yes'> </span>O:<o:p></o:p></span></h2>
     2316
     2317<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
     2318font-family:"Courier New";font-weight:normal'><span
     2319style='mso-spacerun:yes'> </span><span class=GramE>values</span>:<span
     2320style='mso-spacerun:yes'>   </span>0.59033<span style='mso-spacerun:yes'>  
     2321</span>0.46939<span style='mso-spacerun:yes'>   </span>0.25000<span
     2322style='mso-spacerun:yes'>   </span>1.000 0.01114<o:p></o:p></span></h2>
     2323
     2324<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
     2325font-family:"Courier New";font-weight:normal'><span
     2326style='mso-spacerun:yes'> </span><span class=GramE>sig</span><span
     2327style='mso-spacerun:yes'>   </span>:<span style='mso-spacerun:yes'>  
     2328</span>0.00045<span style='mso-spacerun:yes'>   </span>0.00048<span
    23162329style='mso-spacerun:yes'>                   </span>0.00112<o:p></o:p></span></h2>
    23172330
     
    23232336<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
    23242337font-family:"Courier New";font-weight:normal'><span
    2325 style='mso-spacerun:yes'> </span>values:<span style='mso-spacerun:yes'>  
    2326 </span>0.33975<span style='mso-spacerun:yes'>   </span>0.25900<span
    2327 style='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;
    2331 font-family:"Courier New";font-weight:normal'><span
    2332 style='mso-spacerun:yes'> </span>sig<span style='mso-spacerun:yes'>  
    2333 </span>:<span style='mso-spacerun:yes'>   </span>0.00035<span
    2334 style='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>
     2338style='mso-spacerun:yes'> </span><span class=GramE>values</span>:<span
     2339style='mso-spacerun:yes'>   </span>0.33975<span style='mso-spacerun:yes'>  
     2340</span>0.25900<span style='mso-spacerun:yes'>   </span>0.07097<span
     2341style='mso-spacerun:yes'>   </span>1.000 0.01096<o:p></o:p></span></h2>
     2342
     2343<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
     2344font-family:"Courier New";font-weight:normal'><span
     2345style='mso-spacerun:yes'> </span><span class=GramE>sig</span><span
     2346style='mso-spacerun:yes'>   </span>:<span style='mso-spacerun:yes'>  
     2347</span>0.00035<span style='mso-spacerun:yes'>   </span>0.00035<span
     2348style='mso-spacerun:yes'>   </span>0.00035<span
     2349style='mso-spacerun:yes'>         </span>0.00079<o:p></o:p></span></h2>
    23362350
    23372351<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
     
    23402354<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
    23412355font-family:"Courier New";font-weight:normal'><span
    2342 style='mso-spacerun:yes'> </span>Phase:<span style='mso-spacerun:yes'> 
    2343 </span>fap<span style='mso-spacerun:yes'>  </span>in histogram:<span
     2356style='mso-spacerun:yes'> </span>Phase:<span style='mso-spacerun:yes'>  </span><span
     2357class=SpellE><span class=GramE>fap</span></span><span class=GramE><span
     2358style='mso-spacerun:yes'>  </span>in</span> histogram:<span
    23442359style='mso-spacerun:yes'>  </span>PWDR FAP.XRA Bank 1<o:p></o:p></span></h2>
    23452360
     
    23632378style='mso-spacerun:yes'> </span>Size model:<span style='mso-spacerun:yes'>    
    23642379</span>isotropic equatorial:<span style='mso-spacerun:yes'>     </span>0.39088,
    2365 sig:<span style='mso-spacerun:yes'>  </span>0.0718 LG mix coeff.:<span
     2380sig:<span style='mso-spacerun:yes'>  </span>0.0718 LG mix <span class=SpellE><span
     2381class=GramE>coeff</span></span><span class=GramE>.:</span><span
    23662382style='mso-spacerun:yes'>      </span>1.0000<o:p></o:p></span></h2>
    23672383
     
    23712387<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
    23722388font-family:"Courier New";font-weight:normal'><span
    2373 style='mso-spacerun:yes'> </span>Mustrain model: isotropic equatorial:<span
    2374 style='mso-spacerun:yes'>       </span>961.3, sig:<span
    2375 style='mso-spacerun:yes'>    </span>25.8 LG mix coeff.:<span
     2389style='mso-spacerun:yes'> </span><span class=SpellE>Mustrain</span> model:
     2390isotropic equatorial:<span style='mso-spacerun:yes'>       </span>961.3,
     2391sig:<span style='mso-spacerun:yes'>    </span>25.8 LG mix <span class=SpellE><span
     2392class=GramE>coeff</span></span><span class=GramE>.:</span><span
    23762393style='mso-spacerun:yes'>      </span>1.0000<o:p></o:p></span></h2>
    23772394
     
    23822399font-family:"Courier New";font-weight:normal'><span
    23832400style='mso-spacerun:yes'> </span>Histogram:<span style='mso-spacerun:yes'> 
    2384 </span>PWDR FAP.XRA Bank 1<span style='mso-spacerun:yes'>  </span>histogram
    2385 Id:<span style='mso-spacerun:yes'>  </span>0<o:p></o:p></span></h2>
     2401</span>PWDR FAP.XRA Bank <span class=GramE>1<span style='mso-spacerun:yes'> 
     2402</span>histogram</span> Id:<span style='mso-spacerun:yes'>  </span>0<o:p></o:p></span></h2>
    23862403
    23872404<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
     
    23942411<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
    23952412font-family:"Courier New";font-weight:normal'><span
    2396 style='mso-spacerun:yes'> </span>Final refinement wR = 10.38% on 5751
    2397 observations in this histogram<o:p></o:p></span></h2>
    2398 
    2399 <h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
    2400 font-family:"Courier New";font-weight:normal'><span
    2401 style='mso-spacerun:yes'> </span>Other residuals: R = 8.12%, Rb = 8.36%, wRb =
    2402 10.23% wRmin = 5.61%<o:p></o:p></span></h2>
     2413style='mso-spacerun:yes'> </span>Final refinement <span class=SpellE>wR</span>
     2414= 10.38% on 5751 observations in this histogram<o:p></o:p></span></h2>
     2415
     2416<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
     2417font-family:"Courier New";font-weight:normal'><span
     2418style='mso-spacerun:yes'> </span>Other residuals: R = 8.12%, <span
     2419class=SpellE>Rb</span> = 8.36%, <span class=SpellE>wRb</span> = 10.23% <span
     2420class=SpellE>wRmin</span> = 5.61%<o:p></o:p></span></h2>
    24032421
    24042422<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
     
    24162434<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
    24172435font-family:"Courier New";font-weight:normal'><span
    2418 style='mso-spacerun:yes'> </span>names :<span style='mso-spacerun:yes'>        
    2419 </span>Scale<span style='mso-spacerun:yes'>         </span>Shift<span
    2420 style='mso-spacerun:yes'>  </span>Transparency<span
    2421 style='mso-spacerun:yes'>    </span>SurfRoughA<span
    2422 style='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;
    2425 font-family:"Courier New";font-weight:normal'><span
    2426 style='mso-spacerun:yes'> </span>values:<span style='mso-spacerun:yes'>      
    2427 </span>42.2873<span style='mso-spacerun:yes'>       </span>83.9821<span
     2436style='mso-spacerun:yes'> </span><span class=GramE>names :</span><span
     2437style='mso-spacerun:yes'>         </span>Scale<span
     2438style='mso-spacerun:yes'>         </span>Shift<span style='mso-spacerun:yes'> 
     2439</span>Transparency<span style='mso-spacerun:yes'>    </span><span
     2440class=SpellE>SurfRoughA</span><span style='mso-spacerun:yes'>    </span><span
     2441class=SpellE>SurfRoughB</span><o:p></o:p></span></h2>
     2442
     2443<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
     2444font-family:"Courier New";font-weight:normal'><span
     2445style='mso-spacerun:yes'> </span><span class=GramE>values</span>:<span
     2446style='mso-spacerun:yes'>       </span>42.2873<span
     2447style='mso-spacerun:yes'>       </span>83.9821<span
    24282448style='mso-spacerun:yes'>        </span>0.0000<span
    2429 style='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;
    2433 font-family:"Courier New";font-weight:normal'><span
    2434 style='mso-spacerun:yes'> </span>sig<span style='mso-spacerun:yes'>  
    2435 </span>:<span style='mso-spacerun:yes'>        </span>0.1442<span
    2436 style='mso-spacerun:yes'>        </span>0.3609<span
     2449style='mso-spacerun:yes'>        </span>0.0000<span
     2450style='mso-spacerun:yes'>        </span>0.0000<o:p></o:p></span></h2>
     2451
     2452<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
     2453font-family:"Courier New";font-weight:normal'><span
     2454style='mso-spacerun:yes'> </span><span class=GramE>sig</span><span
     2455style='mso-spacerun:yes'>   </span>:<span style='mso-spacerun:yes'>       
     2456</span>0.1442<span style='mso-spacerun:yes'>        </span>0.3609<span
    24372457style='mso-spacerun:yes'>                                          </span><o:p></o:p></span></h2>
    24382458
     
    24472467<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
    24482468font-family:"Courier New";font-weight:normal'><span
    2449 style='mso-spacerun:yes'> </span>value :<span style='mso-spacerun:yes'>     
    2450 </span>623.5<span style='mso-spacerun:yes'>     </span>405.2<span
    2451 style='mso-spacerun:yes'>     </span>262.1<span style='mso-spacerun:yes'>      
    2452 </span>154<span style='mso-spacerun:yes'>     </span>104.5<span
    2453 style='mso-spacerun:yes'>     </span>71.38<span style='mso-spacerun:yes'>    
    2454 </span>50.48<span style='mso-spacerun:yes'>     </span>49.97<span
    2455 style='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;
    2458 font-family:"Courier New";font-weight:normal'><span
    2459 style='mso-spacerun:yes'> </span>sig<span style='mso-spacerun:yes'>  
    2460 </span>:<span style='mso-spacerun:yes'>       </span>5.36<span
    2461 style='mso-spacerun:yes'>     </span>3.124<span style='mso-spacerun:yes'>    
    2462 </span>2.364<span style='mso-spacerun:yes'>     </span>1.785<span
     2469style='mso-spacerun:yes'> </span><span class=GramE>value :</span><span
     2470style='mso-spacerun:yes'>      </span>623.5<span style='mso-spacerun:yes'>    
     2471</span>405.2<span style='mso-spacerun:yes'>     </span>262.1<span
     2472style='mso-spacerun:yes'>       </span>154<span style='mso-spacerun:yes'>    
     2473</span>104.5<span style='mso-spacerun:yes'>     </span>71.38<span
     2474style='mso-spacerun:yes'>     </span>50.48<span style='mso-spacerun:yes'>    
     2475</span>49.97<span style='mso-spacerun:yes'>     </span>59.71<o:p></o:p></span></h2>
     2476
     2477<h2 style='margin:0in;margin-bottom:.0001pt'><span style='font-size:8.0pt;
     2478font-family:"Courier New";font-weight:normal'><span
     2479style='mso-spacerun:yes'> </span><span class=GramE>sig</span><span
     2480style='mso-spacerun:yes'>   </span>:<span style='mso-spacerun:yes'>      
     2481</span>5.36<span style='mso-spacerun:yes'>     </span>3.124<span
     2482style='mso-spacerun:yes'>     </span>2.364<span style='mso-spacerun:yes'> 
     2483</span><span style='mso-spacerun:yes'>   </span>1.785<span
    24632484style='mso-spacerun:yes'>     </span>1.334<span style='mso-spacerun:yes'>    
    24642485</span>1.016<span style='mso-spacerun:yes'>    </span>0.9211<span
     
    24742495
    24752496<p class=MsoNormal>What we like to show is the unit cell contents with the PO<sub>4</sub><sup>-3</sup>
    2476 ions as tetrahedra and the Ca and F atoms as balls. Begin by finding <b
     2497ions as <span class=SpellE>tetrahedra</span> and the Ca and F atoms as balls.
     2498Begin by finding <b style='mso-bidi-font-weight:normal'><span style='font-family:
     2499"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
     2500minor-latin;mso-bidi-theme-font:minor-latin'>Phases/<span class=SpellE>fap</span></span></b>
     2501in <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
     2502mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
     2503minor-latin'>GSAS-II data tree</span></b> and selecting the <b
    24772504style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    2478 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
    2479 Calibri;mso-bidi-theme-font:minor-latin'>Phases/fap</span></b> in <b
     2505mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
     2506minor-latin'>Draw Options</span></b> tab. The <b style='mso-bidi-font-weight:
     2507normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
     2508minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Phase
     2509data for <span class=SpellE>fap</span></span></b> window shows <b
    24802510style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    2481 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
    2482 Calibri;mso-bidi-theme-font:minor-latin'>GSAS-II data tree</span></b> and
    2483 selecting the <b style='mso-bidi-font-weight:normal'><span style='font-family:
    2484 "Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
    2485 minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin'>Drawing
    2486 Options</span></b> tab. The <b style='mso-bidi-font-weight:normal'><span
    2487 style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    2488 mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
    2489 minor-latin'>Phase data for fap</span></b> window shows <b style='mso-bidi-font-weight:
    2490 normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
    2491 minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;
    2492 mso-bidi-theme-font:minor-latin'>Drawing controls</span></b></p>
     2511mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
     2512minor-latin'>Drawing Options</span></b></p>
    24932513
    24942514<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    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'>
    2497  <v:imagedata src="Laboratory%20X_files/image016.png" o:title=""/>
    2498 </v:shape><![endif]--><![if !vml]><img border=0 width=390 height=436
    2499 src="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:
    2502 normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
    2503 minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;
    2504 mso-bidi-theme-font:minor-latin'>fap</span></b> showing some balls in various
    2505 colors. A unit cell box is drawn with 3 colored edges (Red, Green &amp; Blue
    2506 for a, b, c axes, respectively). A multicolored (RGB, again) 3D cross is at the
    2507 center of the plot.</p>
     2515 id="Picture_x0020_28" o:spid="_x0000_i1031" type="#_x0000_t75" style='width:468pt;
     2516 height:174pt;visibility:visible;mso-wrap-style:square'>
     2517 <v:imagedata src="Laboratory%20X_files/image041.png" o:title=""/>
     2518</v:shape><![endif]--><![if !vml]><img border=0 width=624 height=232
     2519src="Laboratory%20X_files/image042.png" v:shapes="Picture_x0020_28"><![endif]></span></p>
     2520
     2521<p class=MsoNormal>The plot will show a new tab marked <span class=SpellE><b
     2522style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
     2523mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
     2524minor-latin'>fap</span></b></span> showing some balls in various colors. A unit
     2525cell box is drawn with 3 colored edges (Red, Green &amp; Blue for a, b, c axes,
     2526respectively). A multicolored (RGB, again) 3D cross is at the center of the
     2527plot.</p>
    25082528
    25092529<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
     
    25132533  cropbottom="18161f" cropleft="42255f" cropright="8056f"/>
    25142534</v:shape><![endif]--><![if !vml]><img border=0 width=490 height=419
    2515 src="Laboratory%20X_files/image025.jpg" v:shapes="Picture_x0020_1"><![endif]></span></p>
     2535src="Laboratory%20X_files/image043.jpg" v:shapes="Picture_x0020_1"><![endif]></span></p>
    25162536
    25172537<p class=MsoNormal>Notice the slider controls in <b style='mso-bidi-font-weight:
    25182538normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
    2519 minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;
    2520 mso-bidi-theme-font:minor-latin'>Drawing controls; </span></b>you can change
    2521 them to change the how the structure is displayed. Press the <b
    2522 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    2523 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
    2524 Calibri;mso-bidi-theme-font:minor-latin'>Draw atoms</span></b> tab; this will
    2525 show the list of atoms that are drawn in the picture.</p>
     2539minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Drawing
     2540controls; </span></b>you can change them to change the how the structure is
     2541displayed. Press the <b style='mso-bidi-font-weight:normal'><span
     2542style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
     2543mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Draw Atoms</span></b>
     2544tab; this will show the list of atoms that are drawn in the picture.</p>
    25262545
    25272546<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    2528  id="Picture_x0020_289" o:spid="_x0000_i1029" type="#_x0000_t75" style='width:450pt;
    2529  height:225pt;visibility:visible;mso-wrap-style:square'>
    2530  <v:imagedata src="Laboratory%20X_files/image019.png" o:title=""/>
    2531 </v:shape><![endif]--><![if !vml]><img border=0 width=600 height=300
    2532 src="Laboratory%20X_files/image019.png" v:shapes="Picture_x0020_289"><![endif]></span></p>
     2547 id="Picture_x0020_29" o:spid="_x0000_i1029" type="#_x0000_t75" style='width:468pt;
     2548 height:174pt;visibility:visible;mso-wrap-style:square'>
     2549 <v:imagedata src="Laboratory%20X_files/image044.png" o:title=""/>
     2550</v:shape><![endif]--><![if !vml]><img border=0 width=624 height=232
     2551src="Laboratory%20X_files/image045.png" v:shapes="Picture_x0020_29"><![endif]></span></p>
    25332552
    25342553<p class=MsoNormal>This is a copy of what is in the <b style='mso-bidi-font-weight:
    25352554normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
    2536 minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;
    2537 mso-bidi-theme-font:minor-latin'>Atoms</span></b> table; there are columns that
    2538 allow you to change how the atoms are displayed, their labels and their color
    2539 all controlled on an atom-by-atom basis. Now if the contents of the <b
     2555minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Atoms</span></b>
     2556table; there are columns that allow you to change how the atoms are displayed,
     2557their labels and their color all controlled on an atom-by-atom basis. Now if
     2558the contents of the <b style='mso-bidi-font-weight:normal'><span
     2559style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
     2560mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Atoms</span></b>
     2561table change (e.g. by refinement) then you must manually update the <b
    25402562style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    2541 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
    2542 Calibri;mso-bidi-theme-font:minor-latin'>Atoms</span></b> table change (e.g. by
    2543 refinement) then you must manually update the <b style='mso-bidi-font-weight:
    2544 normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
    2545 minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;
    2546 mso-bidi-theme-font:minor-latin'>Draw Atoms</span></b> table by erasing all the
    2547 <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    2548 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
    2549 Calibri;mso-bidi-theme-font:minor-latin'>Draw Atoms</span></b>. They are then
    2550 automatically refreshed from the <b style='mso-bidi-font-weight:normal'><span
    2551 style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    2552 mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
     2563mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
     2564minor-latin'>Draw Atoms</span></b> table by erasing all the <b
     2565style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
     2566mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
     2567minor-latin'>Draw Atoms</span></b>. They are then automatically refreshed from
     2568the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
     2569mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
    25532570minor-latin'>Atoms</span></b> table with the new values. Do this by selecting
    25542571all the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    2555 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
    2556 Calibri;mso-bidi-theme-font:minor-latin'>Draw Atoms</span></b>; double click
    2557 the blank in the upper left corner of the table. All atoms will be highlighted
    2558 in dark gray; they will all be green on the plot. Then press <b
    2559 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    2560 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
    2561 Calibri;mso-bidi-theme-font:minor-latin'>Edit/Delete atoms</span></b> in the <b
    2562 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    2563 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
    2564 Calibri;mso-bidi-theme-font:minor-latin'>Draw Atoms</span></b> menu. All the
    2565 atoms will vanish and then reappear with updated values. Now we can draw the
    2566 structure assured that we are using the final result from the refinement. </p>
     2572mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
     2573minor-latin'>Draw Atoms</span></b>; double click the blank in the upper left
     2574corner of the table. All atoms will be highlighted in dark gray; they will all
     2575be green on the plot. Then press <b style='mso-bidi-font-weight:normal'><span
     2576style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
     2577mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Edit/Delete
     2578atoms</span></b> in the <b style='mso-bidi-font-weight:normal'><span
     2579style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
     2580mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Draw Atoms</span></b>
     2581menu. All the atoms will vanish and then reappear with updated values. Now we
     2582can draw the structure assured that we are using the final result from the
     2583refinement. </p>
    25672584
    25682585<p class=MsoNormal>To build the structure model we want to show with PO<sub>4</sub>
    2569 tetrahedra and balls for the F and Ca atoms in a unit cell box (the box should
    2570 already be visible) do the following steps:</p>
     2586<span class=SpellE>tetrahedra</span> and balls for the F and Ca atoms in a unit
     2587cell box (the box should already be visible) do the following steps:</p>
    25712588
    25722589<p class=MsoListParagraphCxSpFirst style='text-indent:-.25in;mso-list:l0 level1 lfo4'><![if !supportLists]><span
     
    25752592all the atoms in the <b style='mso-bidi-font-weight:normal'><span
    25762593style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    2577 mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
    2578 minor-latin'>Draw Atoms</span></b> tab by double clicking in upper left corner
    2579 box of the table. All atoms in the table are then displayed in dark gray and
    2580 they all are green on the drawing indicating their selection.</p>
     2594mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Draw Atoms</span></b>
     2595tab by double clicking in upper left corner box of the table. All atoms in the
     2596table are then displayed in dark gray and they all are green on the drawing
     2597indicating their selection.</p>
    25812598
    25822599<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l0 level1 lfo4'><![if !supportLists]><span
     
    25842601style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Select
    25852602<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    2586 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
    2587 Calibri;mso-bidi-theme-font:minor-latin'>Edit/Fill unit cell</span></b> from
    2588 the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    2589 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
    2590 Calibri;mso-bidi-theme-font:minor-latin'>Draw Atoms</span></b> menu. The
    2591 drawing will show the unit cell filled with atoms in positions equivalent to
    2592 the original set and the <b style='mso-bidi-font-weight:normal'><span
    2593 style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    2594 mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
    2595 minor-latin'>Draw Atoms</span></b> table will have all of them listed. The <b
     2603mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
     2604minor-latin'>Edit Figure/Fill unit cell</span></b> from the menu. The drawing
     2605will show the unit cell filled with atoms in positions equivalent to the
     2606original set and the <b style='mso-bidi-font-weight:normal'><span
     2607style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
     2608mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Draw Atoms</span></b>
     2609table will have all of them listed. The <span class=SpellE><b style='mso-bidi-font-weight:
     2610normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
     2611minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Sym</span></b></span><b
    25962612style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    2597 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
    2598 Calibri;mso-bidi-theme-font:minor-latin'>Sym Op</span></b> column in the table shows
    2599 the symmetry operator number and unit cell translation used to generate that
    2600 position.</p>
     2613mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
     2614minor-latin'> Op</span></b> column in the table shows the symmetry operator
     2615number and unit cell translation used to generate that position.</p>
    26012616
    26022617<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l0 level1 lfo4'><![if !supportLists]><span
     
    26052620click on the column label <b style='mso-bidi-font-weight:normal'><span
    26062621style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    2607 mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
    2608 minor-latin'>Type</span></b>. A small dialog window will appear with a list of
    2609 element types in this structure. Select <b style='mso-bidi-font-weight:normal'><span
    2610 style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    2611 mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
    2612 minor-latin'>P</span></b> by checking the box and then press <b
    2613 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    2614 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
    2615 Calibri;mso-bidi-theme-font:minor-latin'>OK</span></b>. All the <b
    2616 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    2617 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
    2618 Calibri;mso-bidi-theme-font:minor-latin'>P</span></b> atoms will be bright
    2619 green and they will be highlighted in dark gray in the table</p>
     2622mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Type</span></b>.
     2623A small dialog window will appear with a list of element types in this
     2624structure. Select <b style='mso-bidi-font-weight:normal'><span
     2625style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
     2626mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>P</span></b>
     2627by checking the box and then press <b style='mso-bidi-font-weight:normal'><span
     2628style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
     2629mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>OK</span></b>.
     2630All the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
     2631mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
     2632minor-latin'>P</span></b> atoms will be bright green and they will be
     2633highlighted in dark gray in the table</p>
    26202634
    26212635<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l0 level1 lfo4'><![if !supportLists]><span
     
    26232637style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Select
    26242638<b 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'>Edit/Fill CN-sphere</span></b> in the <b
     2639mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
     2640minor-latin'>Edit Figure/Fill CN-sphere</span></b> in the menu. Each <b
    26272641style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    2628 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
    2629 Calibri;mso-bidi-theme-font:minor-latin'>Draw Atoms</span></b> menu. Each <b
    2630 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    2631 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
    2632 Calibri;mso-bidi-theme-font:minor-latin'>P</span></b> atom will now have its
    2633 full complement of 4 O atoms.</p>
     2642mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
     2643minor-latin'>P</span></b> atom will now have its full complement of 4 O atoms.</p>
    26342644
    26352645<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l0 level1 lfo4'><![if !supportLists]><span
     
    26382648step 3 to select all the <b style='mso-bidi-font-weight:normal'><span
    26392649style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    2640 mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
    2641 minor-latin'>P</span></b> atoms again.</p>
     2650mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>P</span></b> atoms
     2651again.</p>
    26422652
    26432653<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l0 level1 lfo4'><![if !supportLists]><span
     
    26452655style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Select
    26462656<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    2647 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
    2648 Calibri;mso-bidi-theme-font:minor-latin'>Edit/Atom style</span></b> from the <b
    2649 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    2650 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
    2651 Calibri;mso-bidi-theme-font:minor-latin'>Draw Atoms</span></b> menu. A small
    2652 dialog bow will appear with a list of possible atom drawing styles. Notice the
    2653 first one is blank; that will cause the atom to not be drawn. Select <b
    2654 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    2655 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
    2656 Calibri;mso-bidi-theme-font:minor-latin'>polyhedra</span></b> and press <b
    2657 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    2658 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
    2659 Calibri;mso-bidi-theme-font:minor-latin'>OK</span></b>. Each <b
    2660 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    2661 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
    2662 Calibri;mso-bidi-theme-font:minor-latin'>P</span></b> atom will be drawn as a
    2663 brass colored polyhedron (with too many faces to be a tetrahedron because a
    2664 nearby Ca atom was included – this will be fixed in a moment).</p>
     2657mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
     2658minor-latin'>Edit Figure/Atom style</span></b> from the <b style='mso-bidi-font-weight:
     2659normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
     2660minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Draw
     2661Atoms</span></b> menu. A small dialog bow will appear with a list of possible
     2662atom drawing styles. Notice the first one is blank; that will cause the atom to
     2663not be drawn. Select <span class=SpellE><b style='mso-bidi-font-weight:normal'><span
     2664style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
     2665mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>polyhedra</span></b></span>
     2666and press <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
     2667mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
     2668minor-latin'>OK</span></b>. Each <b style='mso-bidi-font-weight:normal'><span
     2669style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
     2670mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>P</span></b>
     2671atom will be drawn as a brass colored polyhedron (with too many faces to be a
     2672tetrahedron because a nearby Ca atom was included – this will be fixed in a
     2673moment).</p>
    26652674
    26662675<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l0 level1 lfo4'><![if !supportLists]><span
     
    26692678do step 3 yet again but this time select the <b style='mso-bidi-font-weight:
    26702679normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
    2671 minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;
    2672 mso-bidi-theme-font:minor-latin'>O</span></b> atoms.</p>
     2680minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>O</span></b>
     2681<span class=GramE>atoms.</span></p>
    26732682
    26742683<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l0 level1 lfo4'><![if !supportLists]><span
     
    26762685style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Select
    26772686<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    2678 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
    2679 Calibri;mso-bidi-theme-font:minor-latin'>Edit/Atom style</span></b> and pick
    2680 the blank entry and press <b style='mso-bidi-font-weight:normal'><span
    2681 style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    2682 mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
    2683 minor-latin'>OK</span></b>; the O atoms will vanish leaving some odd polyhedra
    2684 and the Ca and F atoms.</p>
     2687mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
     2688minor-latin'>Edit Figure/Atom style</span></b> and pick the blank entry and
     2689press <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
     2690mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
     2691minor-latin'>OK</span></b>; the O atoms will vanish leaving some odd <span
     2692class=SpellE>polyhedra</span> and the Ca and F atoms.</p>
    26852693
    26862694<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l0 level1 lfo4'><![if !supportLists]><span
     
    26882696style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Select
    26892697the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    2690 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
    2691 Calibri;mso-bidi-theme-font:minor-latin'>Drawing Options</span></b> tab and
    2692 change the <b style='mso-bidi-font-weight:normal'><span style='font-family:
    2693 "Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
    2694 minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin'>Bond
     2698mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
     2699minor-latin'>Drawing Options</span></b> tab and change the <b style='mso-bidi-font-weight:
     2700normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
     2701minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Bond
    26952702search factor</span></b> to <b style='mso-bidi-font-weight:normal'><span
    26962703style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    2697 mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
    2698 minor-latin'>0.80</span></b> and press <b style='mso-bidi-font-weight:normal'><span
    2699 style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    2700 mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
    2701 minor-latin'>Enter</span></b>; the odd polyhedra will immediately change to
    2702 tetrahedra.</p>
     2704mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>0.80</span></b>
     2705and press <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
     2706mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
     2707minor-latin'>Enter</span></b>; the odd <span class=SpellE>polyhedra</span> will
     2708immediately change to <span class=SpellE>tetrahedra</span>.</p>
    27032709
    27042710<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l0 level1 lfo4'><![if !supportLists]><span
     
    27072713can adjust the <b style='mso-bidi-font-weight:normal'><span style='font-family:
    27082714"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
    2709 minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin'>van
    2710 der Waals scale</span></b> to make all the balls any size you desire.</p>
     2715minor-latin;mso-bidi-theme-font:minor-latin'>van der Waals scale</span></b> to
     2716make all the balls any size you desire.</p>
    27112717
    27122718<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l0 level1 lfo4'><![if !supportLists]><span
     
    27162722change this. Select the <b style='mso-bidi-font-weight:normal'><span
    27172723style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    2718 mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
    2719 minor-latin'>Draw Atoms</span></b> tab, then do step 3 selecting the <b
    2720 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    2721 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
    2722 Calibri;mso-bidi-theme-font:minor-latin'>Ca</span></b> atoms.</p>
     2724mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Draw Atoms</span></b>
     2725tab, then do step 3 selecting the <b style='mso-bidi-font-weight:normal'><span
     2726style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
     2727mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Ca</span></b>
     2728atoms.</p>
    27232729
    27242730<p class=MsoListParagraphCxSpLast style='text-indent:-.25in;mso-list:l0 level1 lfo4'><![if !supportLists]><span
     
    27262732style='font:7.0pt "Times New Roman"'>&nbsp; </span></span></span><![endif]>Select
    27272733<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    2728 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
    2729 Calibri;mso-bidi-theme-font:minor-latin'>Edit/Atom color</span></b> in the <b
    2730 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    2731 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
    2732 Calibri;mso-bidi-theme-font:minor-latin'>Draw Atoms</span></b> menu. A color
    2733 selection dialog box will appear (NB: this dialog is operating system dependent
    2734 – we will assume you are using a Windows7 machine). The dialog box looks like
    2735 (I pressed <b style='mso-bidi-font-weight:normal'><span style='font-family:
    2736 "Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
    2737 minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin'>Define
     2734mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
     2735minor-latin'>Edit/Atom color</span></b> in the <b style='mso-bidi-font-weight:
     2736normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
     2737minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Draw
     2738Atoms</span></b> menu. A color selection dialog box will appear (NB: this
     2739dialog is operating system dependent – we will assume you are using a Windows7
     2740machine). The dialog box looks like (I pressed <b style='mso-bidi-font-weight:
     2741normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
     2742minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Define
    27382743Custom Colors</span></b>)</p>
    27392744
     
    27482753to either a) choose your color by finding it in <b style='mso-bidi-font-weight:
    27492754normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
    2750 minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;
    2751 mso-bidi-theme-font:minor-latin'>Basic colors</span></b> and then press <b
    2752 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    2753 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
    2754 Calibri;mso-bidi-theme-font:minor-latin'>OK</span></b> or b) press <b
    2755 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    2756 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
    2757 Calibri;mso-bidi-theme-font:minor-latin'>Define Custom Colors</span></b>, move
     2755minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Basic
     2756colors</span></b> and then press <b style='mso-bidi-font-weight:normal'><span
     2757style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
     2758mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>OK</span></b>
     2759or b) press <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-theme-font:minor-latin'>Define Custom Colors</span></b>, move
    27582762the cross around on the spectrum display, set the vertical slider for the
    2759 luminosity (<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:
    2761 minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin'>ColorSolid</span></b>
     2763luminosity (<span class=SpellE><b style='mso-bidi-font-weight:normal'><span
     2764style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
     2765mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>ColorSolid</span></b></span>
    27622766will show the result), and then press <b style='mso-bidi-font-weight:normal'><span
    27632767style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    2764 mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
    2765 minor-latin'>OK</span></b>. The drawing will now show that color for the atoms
    2766 and the color will appear in the <b style='mso-bidi-font-weight:normal'><span
    2767 style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    2768 mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
     2768mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>OK</span></b>.
     2769The drawing will now show that color for the atoms and the color will appear in
     2770the <b style='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-theme-font:
    27692772minor-latin'>Draw Atoms</span></b> table. If you don’t like your colors select <b
    27702773style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    2771 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
    2772 Calibri;mso-bidi-theme-font:minor-latin'>Edit/Reset atom colors</span></b> to
    2773 put them back to their default colors. In my drawing I’ve made the Ca atoms a
    2774 medium gray</p>
     2774mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
     2775minor-latin'>Edit/Reset atom colors</span></b> to put them back to their
     2776default colors. In my drawing I’ve made the Ca atoms a medium gray</p>
    27752777
    27762778<p class=MsoNormal style='margin-left:.25in'><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
     
    27792781 <v:imagedata src="Laboratory%20X_files/image021.png" o:title=""/>
    27802782</v:shape><![endif]--><![if !vml]><img border=0 width=582 height=496
    2781 src="Laboratory%20X_files/image026.png" v:shapes="Picture_x0020_288"><![endif]></span></p>
     2783src="Laboratory%20X_files/image046.png" v:shapes="Picture_x0020_288"><![endif]></span></p>
    27822784
    27832785<h2>Step 10. Calculate bond distances and angles</h2>
    27842786
    2785 <p class=MsoNormal>GSAS-II will compute all the distances and angles among all the
    2786 atoms you select in the Atoms table with controls on the range of atom-atom
     2787<p class=MsoNormal>GSAS-II will compute all the distances and angles among all
     2788the atoms you select in the Atoms table with controls on the range of atom-atom
    27872789distances to consider either globally or by atom type. </p>
    27882790
     
    27922794start select the <b style='mso-bidi-font-weight:normal'><span style='font-family:
    27932795"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
    2794 minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin'>Atoms</span></b>
    2795 tab in <b 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'>Phases/fap</span></b>.</p>
     2796minor-latin;mso-bidi-theme-font:minor-latin'>Atoms</span></b> tab in <b
     2797style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
     2798mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
     2799minor-latin'>Phases/<span class=SpellE>fap</span></span></b>.</p>
    27982800
    27992801<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l1 level1 lfo6'><![if !supportLists]><span
    28002802style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>2.<span
    28012803style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Select
    2802 the first Ca atoms by clicking on its row label (an “<b style='mso-bidi-font-weight:
    2803 normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
    2804 minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;
    2805 mso-bidi-theme-font:minor-latin'>0</span></b>”). Add to the selection the other
    2806 Ca atom and the P atom in the same way with the Ctrl key down; all will be
    2807 highlighted in blue.</p>
     2804the first Ca atoms by clicking on its row label (<span class=GramE>an</span> “<b
     2805style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
     2806mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
     2807minor-latin'>0</span></b>”). Add to the selection the other Ca atom and the P
     2808atom in the same way with the Ctrl key down; all will be highlighted in blue.</p>
    28082809
    28092810<p class=MsoListParagraphCxSpLast style='text-indent:-.25in;mso-list:l1 level1 lfo6'><![if !supportLists]><span
     
    28112812style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Select
    28122813<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    2813 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
    2814 Calibri;mso-bidi-theme-font:minor-latin'>Compute/Show Distances &amp; Angles</span></b>
    2815 from the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    2816 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
    2817 Calibri;mso-bidi-theme-font:minor-latin'>Atoms</span></b> menu. A small dialog
    2818 box will appear</p>
     2814mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
     2815minor-latin'>Compute/Show Distances &amp; Angles</span></b> from the <b
     2816style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
     2817mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
     2818minor-latin'>Atoms</span></b> menu. A small dialog box will appear</p>
    28192819
    28202820<p class=MsoNormal style='margin-left:.25in'><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
     
    28282828on various atom radii to consider for both distance and angle calculations as
    28292829well as global search factors. Considering our experience with drawing the PO<sub>4</sub>
    2830 tetrahedra the <b style='mso-bidi-font-weight:normal'><span style='font-family:
     2830<span class=SpellE>tetrahedra</span> the <b style='mso-bidi-font-weight:normal'><span
     2831style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
     2832mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Bond</span></b>
     2833and <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
     2834mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
     2835minor-latin'>Angle search factors</span></b> may be too large for this case.
     2836Change both to <b style='mso-bidi-font-weight:normal'><span style='font-family:
    28312837"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
    2832 minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin'>Bond</span></b>
    2833 and <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    2834 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
    2835 Calibri;mso-bidi-theme-font:minor-latin'>Angle search factors</span></b> may be
    2836 too large for this case. Change both to <b style='mso-bidi-font-weight:normal'><span
    2837 style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    2838 mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
    2839 minor-latin'>0.8</span></b> and press <b style='mso-bidi-font-weight:normal'><span
    2840 style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    2841 mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
     2838minor-latin;mso-bidi-theme-font:minor-latin'>0.8</span></b> and press <b
     2839style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
     2840mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
    28422841minor-latin'>OK</span></b>. GSAS-II will then display on the console formatted
    2843 tables of individual atom distances and angles with esds as appropriate for the
    2844 two Ca atoms and the P atom.</p>
     2842tables of individual atom distances and angles with <span class=SpellE>esds</span>
     2843as appropriate for the two Ca atoms and the P atom.</p>
    28452844
    28462845<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'>********************************************************************************<o:p></o:p></span></p>
    28472846
    28482847<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
    2849 style='mso-spacerun:yes'>   </span>Interatomic Distances and Angles for phase
    2850 fap<o:p></o:p></span></p>
     2848style='mso-spacerun:yes'>   </span>Interatomic Distances and Angles for phase <span
     2849class=SpellE>fap</span><o:p></o:p></span></p>
    28512850
    28522851<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'>********************************************************************************<o:p></o:p></span></p>
     
    28582857
    28592858<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
    2860 style='mso-spacerun:yes'> </span>The lattice is centrosymmetric primitive hexagonal<o:p></o:p></span></p>
     2859style='mso-spacerun:yes'> </span>The lattice is centrosymmetric primitive
     2860hexagonal<o:p></o:p></span></p>
    28612861
    28622862<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
     
    28702870
    28712871<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
    2872 style='mso-spacerun:yes'> </span>The inversion center is located at 0,0,0<o:p></o:p></span></p>
     2872style='mso-spacerun:yes'> </span>The inversion center is located at 0<span
     2873class=GramE>,0,0</span><o:p></o:p></span></p>
    28732874
    28742875<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><o:p>&nbsp;</o:p></span></p>
     
    28802881
    28812882<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
    2882 style='mso-spacerun:yes'> </span>( 1)<span style='mso-spacerun:yes'>    
    2883 </span>X,<span style='mso-spacerun:yes'>     </span>Y,<span
    2884 style='mso-spacerun:yes'>     </span>Z<span style='mso-spacerun:yes'>      
    2885 </span>( 2)<span style='mso-spacerun:yes'>   </span>X-Y,<span
    2886 style='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
    2889 style='mso-spacerun:yes'> </span>( 3)<span style='mso-spacerun:yes'>   
    2890 </span>-Y,<span style='mso-spacerun:yes'>   </span>X-Y,<span
    2891 style='mso-spacerun:yes'>    </span><span
    2892 style='mso-spacerun:yes'> </span>Z<span style='mso-spacerun:yes'>      
    2893 </span>( 4)<span style='mso-spacerun:yes'>    </span>-X,<span
    2894 style='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
    2897 style='mso-spacerun:yes'> </span>( 5)<span style='mso-spacerun:yes'>  
    2898 </span>Y-X,<span style='mso-spacerun:yes'>    </span>-X,<span
    2899 style='mso-spacerun:yes'>     </span>Z<span style='mso-spacerun:yes'>      
    2900 </span>( 6)<span style='mso-spacerun:yes'>     </span>Y,<span
    2901 style='mso-spacerun:yes'>   </span>Y-X, 1/2+Z<o:p></o:p></span></p>
     2883style='mso-spacerun:yes'> </span><span class=GramE>( 1</span>)<span
     2884style='mso-spacerun:yes'>     </span>X,<span style='mso-spacerun:yes'>    
     2885</span>Y,<span style='mso-spacerun:yes'>     </span>Z<span
     2886style='mso-spacerun:yes'>       </span>( 2)<span style='mso-spacerun:yes'>  
     2887</span>X-Y,<span style='mso-spacerun:yes'>     </span>X, 1/2+Z<o:p></o:p></span></p>
     2888
     2889<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
     2890style='mso-spacerun:yes'> </span><span class=GramE>( 3</span>)<span
     2891style='mso-spacerun:yes'>    </span>-Y,<span style='mso-spacerun:yes'>  
     2892</span>X-Y,<span style='mso-spacerun:yes'>     </span>Z<span
     2893style='mso-spacerun:yes'>       </span>( 4)<span style='mso-spacerun:yes'>   
     2894</span>-X,<span style='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><span class=GramE>( 5</span>)<span
     2898style='mso-spacerun:yes'>   </span>Y-X,<span style='mso-spacerun:yes'>   
     2899</span>-X,<span style='mso-spacerun:yes'>     </span>Z<span
     2900style='mso-spacerun:yes'>       </span>( 6)<span style='mso-spacerun:yes'>    
     2901</span>Y,<span style='mso-spacerun:yes'>   </span>Y-X, 1/2+Z<o:p></o:p></span></p>
    29022902
    29032903<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><o:p>&nbsp;</o:p></span></p>
     
    29192919<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
    29202920style='mso-spacerun:yes'>  </span>To<span style='mso-spacerun:yes'>      
    2921 </span>cell +(sym. op.)<span style='mso-spacerun:yes'>      </span>dist.<span
    2922 style='mso-spacerun:yes'>      </span>CA1<span
    2923 style='mso-spacerun:yes'>         </span>CA1<span
    2924 style='mso-spacerun:yes'>         </span>CA1<span
    2925 style='mso-spacerun:yes'>         </span>CA1<span
    2926 style='mso-spacerun:yes'>         </span>CA1<span
    2927 style='mso-spacerun:yes'>         </span>CA1<o:p></o:p></span></p>
     2921</span>cell <span class=GramE>+(</span>sym. op.)<span
     2922style='mso-spacerun:yes'>      </span>dist.<span style='mso-spacerun:yes'>     
     2923</span>CA1<span style='mso-spacerun:yes'>         </span><span class=SpellE>CA1</span><span
     2924style='mso-spacerun:yes'>         </span><span class=SpellE>CA1</span><span
     2925style='mso-spacerun:yes'>       </span><span style='mso-spacerun:yes'>  </span><span
     2926class=SpellE>CA1</span><span style='mso-spacerun:yes'>         </span><span
     2927class=SpellE>CA1</span><span style='mso-spacerun:yes'>         </span><span
     2928class=SpellE>CA1</span><o:p></o:p></span></p>
    29282929
    29292930<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
    29302931style='mso-spacerun:yes'>   </span>O6<span style='mso-spacerun:yes'>         
    2931 </span>O6<o:p></o:p></span></p>
     2932</span><span class=SpellE>O6</span><o:p></o:p></span></p>
    29322933
    29332934<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
    29342935style='mso-spacerun:yes'>  </span>CA1<span style='mso-spacerun:yes'>    
    2935 </span>[ 0 1 0]<span style='mso-spacerun:yes'>  </span>+(<span
    2936 style='mso-spacerun:yes'>  </span>-2)<span style='mso-spacerun:yes'>  
    2937 </span>3.471(4)<o:p></o:p></span></p>
     2936</span><span class=GramE>[ 0</span> 1 0]<span style='mso-spacerun:yes'> 
     2937</span>+(<span style='mso-spacerun:yes'>  </span>-2)<span
     2938style='mso-spacerun:yes'>   </span>3.471(4)<o:p></o:p></span></p>
    29382939
    29392940<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
    29402941style='mso-spacerun:yes'>  </span>CA1<span style='mso-spacerun:yes'>    
    2941 </span>[ 0 1 1]<span style='mso-spacerun:yes'>  </span>+(<span
    2942 style='mso-spacerun:yes'>  </span>-2)<span style='mso-spacerun:yes'>  
    2943 </span>3.415(4)<o:p></o:p></span></p>
     2942</span><span class=GramE>[ 0</span> 1 1]<span style='mso-spacerun:yes'> 
     2943</span>+(<span style='mso-spacerun:yes'>  </span>-2)<span
     2944style='mso-spacerun:yes'>   </span>3.415(4)<o:p></o:p></span></p>
    29442945
    29452946<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
    29462947style='mso-spacerun:yes'>  </span>CA1<span style='mso-spacerun:yes'>    
    2947 </span>[ 0 0 0]<span style='mso-spacerun:yes'>  </span>+(<span
    2948 style='mso-spacerun:yes'>  </span>-4)<span style='mso-spacerun:yes'>  
    2949 </span>3.471(4)<o:p></o:p></span></p>
     2948</span><span class=GramE>[ 0</span> 0 0]<span style='mso-spacerun:yes'> 
     2949</span>+(<span style='mso-spacerun:yes'>  </span>-4)<span
     2950style='mso-spacerun:yes'>   </span>3.471(4)<o:p></o:p></span></p>
    29502951
    29512952<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
    29522953style='mso-spacerun:yes'>  </span>CA1<span style='mso-spacerun:yes'>    
    2953 </span>[ 0 0 1]<span style='mso-spacerun:yes'>  </span>+(<span
    2954 style='mso-spacerun:yes'>  </span>-4)<span style='mso-spacerun:yes'>  
    2955 </span>3.415(4)<o:p></o:p></span></p>
     2954</span><span class=GramE>[ 0</span> 0 1]<span style='mso-spacerun:yes'> 
     2955</span>+(<span style='mso-spacerun:yes'>  </span>-4)<span
     2956style='mso-spacerun:yes'>   </span>3.415(4)<o:p></o:p></span></p>
    29562957
    29572958<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
    29582959style='mso-spacerun:yes'>  </span>CA1<span style='mso-spacerun:yes'>    
    2959 </span>[ 1 1 0]<span style='mso-spacerun:yes'>  </span>+(<span
    2960 style='mso-spacerun:yes'>  </span>-6)<span style='mso-spacerun:yes'>  
    2961 </span>3.471(4)<o:p></o:p></span></p>
     2960</span><span class=GramE>[ 1</span> 1 0]<span style='mso-spacerun:yes'> 
     2961</span>+(<span style='mso-spacerun:yes'>  </span>-6)<span
     2962style='mso-spacerun:yes'>   </span>3.471(4)<o:p></o:p></span></p>
    29622963
    29632964<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
    29642965style='mso-spacerun:yes'>  </span>CA1<span style='mso-spacerun:yes'>    
    2965 </span>[ 1 1 1]<span style='mso-spacerun:yes'>  </span>+(<span
    2966 style='mso-spacerun:yes'>  </span>-6)<span style='mso-spacerun:yes'>  
    2967 </span>3.415(4)<o:p></o:p></span></p>
     2966</span><span class=GramE>[ 1</span> 1 1]<span style='mso-spacerun:yes'> 
     2967</span>+(<span style='mso-spacerun:yes'>  </span>-6)<span
     2968style='mso-spacerun:yes'>   </span>3.415(4)<o:p></o:p></span></p>
    29682969
    29692970<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
    29702971style='mso-spacerun:yes'>  </span>O5<span style='mso-spacerun:yes'>     
    2971 </span>[ 0 0 0]<span style='mso-spacerun:yes'>  </span>+(<span
    2972 style='mso-spacerun:yes'>   </span>1)<span style='mso-spacerun:yes'> 
    2973 </span>2.3860(28)<o:p></o:p></span></p>
     2972</span><span class=GramE>[ 0</span> 0 0]<span style='mso-spacerun:yes'> 
     2973</span>+(<span style='mso-spacerun:yes'>   </span>1)<span
     2974style='mso-spacerun:yes'>  </span>2.3860(28)<o:p></o:p></span></p>
    29742975
    29752976<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
    29762977style='mso-spacerun:yes'>  </span>O5<span style='mso-spacerun:yes'>     
    2977 </span>[ 1 1 0]<span style='mso-spacerun:yes'>  </span>+(<span
    2978 style='mso-spacerun:yes'>   </span>3)<span style='mso-spacerun:yes'> 
    2979 </span>2.3860(28)<o:p></o:p></span></p>
     2978</span><span class=GramE>[ 1</span> 1 0]<span style='mso-spacerun:yes'> 
     2979</span>+(<span style='mso-spacerun:yes'>   </span>3)<span
     2980style='mso-spacerun:yes'>  </span>2.3860(28)<o:p></o:p></span></p>
    29802981
    29812982<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
    29822983style='mso-spacerun:yes'>  </span>O5<span style='mso-spacerun:yes'>     
    2983 </span>[ 0 1 0]<span style='mso-spacerun:yes'>  </span>+(<span
    2984 style='mso-spacerun:yes'>   </span>5)<span style='mso-spacerun:yes'> 
    2985 </span>2.3860(28)<o:p></o:p></span></p>
     2984</span><span class=GramE>[ 0</span> 1 0]<span style='mso-spacerun:yes'> 
     2985</span>+(<span style='mso-spacerun:yes'>   </span>5)<span
     2986style='mso-spacerun:yes'>  </span>2.3860(28)<o:p></o:p></span></p>
    29862987
    29872988<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
    29882989style='mso-spacerun:yes'>  </span>O6<span style='mso-spacerun:yes'>     
    2989 </span>[ 0 0-1]<span style='mso-spacerun:yes'>  </span>+(<span
    2990 style='mso-spacerun:yes'>   </span>2)<span style='mso-spacerun:yes'> 
    2991 </span>2.4620(31)<o:p></o:p></span></p>
     2990</span><span class=GramE>[ 0</span> 0-1]<span style='mso-spacerun:yes'> 
     2991</span>+(<span style='mso-spacerun:yes'>   </span>2)<span
     2992style='mso-spacerun:yes'>  </span>2.4620(31)<o:p></o:p></span></p>
    29922993
    29932994<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
    29942995style='mso-spacerun:yes'>  </span>O6<span style='mso-spacerun:yes'>     
    2995 </span>[ 1 1-1]<span style='mso-spacerun:yes'>  </span>+(<span
    2996 style='mso-spacerun:yes'>   </span>4)<span style='mso-spacerun:yes'> 
    2997 </span>2.4620(31)<o:p></o:p></span></p>
     2996</span><span class=GramE>[ 1</span> 1-1]<span style='mso-spacerun:yes'> 
     2997</span>+(<span style='mso-spacerun:yes'>   </span>4)<span
     2998style='mso-spacerun:yes'>  </span>2.4620(31)<o:p></o:p></span></p>
    29982999
    29993000<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
    30003001style='mso-spacerun:yes'>  </span>O6<span style='mso-spacerun:yes'>     
    3001 </span>[ 0 1-1]<span style='mso-spacerun:yes'>  </span>+(<span
    3002 style='mso-spacerun:yes'>   </span>6)<span style='mso-spacerun:yes'> 
    3003 </span>2.4620(31)<o:p></o:p></span></p>
     3002</span><span class=GramE>[ 0</span> 1-1]<span style='mso-spacerun:yes'> 
     3003</span>+(<span style='mso-spacerun:yes'>   </span>6)<span
     3004style='mso-spacerun:yes'>  </span>2.4620(31)<o:p></o:p></span></p>
    30043005
    30053006<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><o:p>&nbsp;</o:p></span></p>
     
    30153016<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
    30163017style='mso-spacerun:yes'>  </span>To<span style='mso-spacerun:yes'>      
    3017 </span>cell +(sym. op.)<span style='mso-spacerun:yes'>      </span>dist.<span
     3018</span>cell <span class=GramE>+(</span>sym. op.)<span
     3019style='mso-spacerun:yes'>      </span>dist.<span
    30183020style='mso-spacerun:yes'>       </span>F4<span
    30193021style='mso-spacerun:yes'>          </span>O6<span
    30203022style='mso-spacerun:yes'>          </span>O7<span
    3021 style='mso-spacerun:yes'>          </span>O7<span
    3022 style='mso-spacerun:yes'>          </span>O7<o:p></o:p></span></p>
     3023style='mso-spacerun:yes'>          </span><span class=SpellE>O7</span><span
     3024style='mso-spacerun:yes'>          </span><span class=SpellE>O7</span><o:p></o:p></span></p>
    30233025
    30243026<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
    30253027style='mso-spacerun:yes'>  </span>F4<span style='mso-spacerun:yes'>     
    3026 </span>[ 0 1 0]<span style='mso-spacerun:yes'>  </span>+(<span
    3027 style='mso-spacerun:yes'>   </span>1)<span style='mso-spacerun:yes'> 
    3028 </span>2.3012(11)<o:p></o:p></span></p>
     3028</span><span class=GramE>[ 0</span> 1 0]<span style='mso-spacerun:yes'> 
     3029</span>+(<span style='mso-spacerun:yes'>   </span>1)<span
     3030style='mso-spacerun:yes'>  </span>2.3012(11)<o:p></o:p></span></p>
    30293031
    30303032<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
    30313033style='mso-spacerun:yes'>  </span>O6<span style='mso-spacerun:yes'>     
    3032 </span>[ 1 1 0]<span style='mso-spacerun:yes'>  </span>+(<span
    3033 style='mso-spacerun:yes'>   </span>3)<span style='mso-spacerun:yes'>  
    3034 </span>2.350(4)<o:p></o:p></span></p>
     3034</span><span class=GramE>[ 1</span> 1 0]<span style='mso-spacerun:yes'> 
     3035</span>+(<span style='mso-spacerun:yes'>   </span>3)<span
     3036style='mso-spacerun:yes'>   </span>2.350(4)<o:p></o:p></span></p>
    30353037
    30363038<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
    30373039style='mso-spacerun:yes'>  </span>O7<span style='mso-spacerun:yes'>     
    3038 </span>[ 0 1 0]<span style='mso-spacerun:yes'>  </span>+(<span
    3039 style='mso-spacerun:yes'>   </span>1)<span style='mso-spacerun:yes'> 
    3040 </span>2.5128(30)<o:p></o:p></span></p>
     3040</span><span class=GramE>[ 0</span> 1 0]<span style='mso-spacerun:yes'> 
     3041</span>+(<span style='mso-spacerun:yes'>   </span>1)<span
     3042style='mso-spacerun:yes'>  </span>2.5128(30)<o:p></o:p></span></p>
    30413043
    30423044<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
    30433045style='mso-spacerun:yes'>  </span>O7<span style='mso-spacerun:yes'>     
    3044 </span>[ 0 1 0]<span style='mso-spacerun:yes'>  </span>+(<span
    3045 style='mso-spacerun:yes'>   </span>6)<span style='mso-spacerun:yes'> 
    3046 </span>2.3434(24)<o:p></o:p></span></p>
     3046</span><span class=GramE>[ 0</span> 1 0]<span style='mso-spacerun:yes'> 
     3047</span>+(<span style='mso-spacerun:yes'>   </span>6)<span
     3048style='mso-spacerun:yes'>  </span>2.3434(24)<o:p></o:p></span></p>
    30473049
    30483050<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
    30493051style='mso-spacerun:yes'>  </span>O7<span style='mso-spacerun:yes'>     
    3050 </span>[ 0 1 0]<span style='mso-spacerun:yes'>  </span>+(<span
    3051 style='mso-spacerun:yes'>  </span>-3)<span style='mso-spacerun:yes'> 
    3052 </span>2.3434(24)<o:p></o:p></span></p>
     3052</span><span class=GramE>[ 0</span> 1 0]<span style='mso-spacerun:yes'> 
     3053</span>+(<span style='mso-spacerun:yes'>  </span>-3)<span
     3054style='mso-spacerun:yes'>  </span>2.3434(24)<o:p></o:p></span></p>
    30533055
    30543056<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
    30553057style='mso-spacerun:yes'>  </span>O7<span style='mso-spacerun:yes'>     
    3056 </span>[ 0 1 1]<span style='mso-spacerun:yes'>  </span>+(<span
    3057 style='mso-spacerun:yes'>  </span>-4)<span style='mso-spacerun:yes'> 
    3058 </span>2.5128(30)<o:p></o:p></span></p>
     3058</span><span class=GramE>[ 0</span> 1 1]<span style='mso-spacerun:yes'> 
     3059</span>+(<span style='mso-spacerun:yes'>  </span>-4)<span
     3060style='mso-spacerun:yes'>  </span>2.5128(30)<o:p></o:p></span></p>
    30593061
    30603062<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><o:p>&nbsp;</o:p></span></p>
     
    30703072<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
    30713073style='mso-spacerun:yes'>  </span>To<span style='mso-spacerun:yes'>      
    3072 </span>cell +(sym. op.)<span style='mso-spacerun:yes'>      </span>dist.<span
     3074</span>cell <span class=GramE>+(</span>sym. op.)<span
     3075style='mso-spacerun:yes'>      </span>dist.<span
    30733076style='mso-spacerun:yes'>       </span>O5<span
    30743077style='mso-spacerun:yes'>          </span>O6<span
     
    30773080<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
    30783081style='mso-spacerun:yes'>  </span>O5<span style='mso-spacerun:yes'>     
    3079 </span>[ 0 0 0]<span style='mso-spacerun:yes'>  </span>+(<span
    3080 style='mso-spacerun:yes'>   </span>1)<span style='mso-spacerun:yes'>  
    3081 </span>1.548(4)<o:p></o:p></span></p>
     3082</span><span class=GramE>[ 0</span> 0 0]<span style='mso-spacerun:yes'> 
     3083</span>+(<span style='mso-spacerun:yes'>   </span>1)<span
     3084style='mso-spacerun:yes'>   </span>1.548(4)<o:p></o:p></span></p>
    30823085
    30833086<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
    30843087style='mso-spacerun:yes'>  </span>O6<span style='mso-spacerun:yes'>     
    3085 </span>[ 0 0 0]<span style='mso-spacerun:yes'>  </span>+(<span
    3086 style='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>
     3088</span><span class=GramE>[ 0</span> 0 0] <span
     3089style='mso-spacerun:yes'> </span>+(<span style='mso-spacerun:yes'>  
     3090</span>1)<span style='mso-spacerun:yes'>   </span>1.569(4)<span
     3091style='mso-spacerun:yes'>   </span>110.37(23)<o:p></o:p></span></p>
    30883092
    30893093<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
    30903094style='mso-spacerun:yes'>  </span>O7<span style='mso-spacerun:yes'>     
    3091 </span>[ 0 0 0]<span style='mso-spacerun:yes'>  </span>+(<span
    3092 style='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
    3094 style='mso-spacerun:yes'>  </span>108.77(15)<o:p></o:p></span></p>
     3095</span><span class=GramE>[ 0</span> 0 0]<span style='mso-spacerun:yes'> 
     3096</span>+(<span style='mso-spacerun:yes'>   </span>1)<span
     3097style='mso-spacerun:yes'>  </span>1.5167(27)<span style='mso-spacerun:yes'> 
     3098</span>110.07(15)<span style='mso-spacerun:yes'>  </span>108.77(15)<o:p></o:p></span></p>
    30953099
    30963100<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
    30973101style='mso-spacerun:yes'>  </span>O7<span style='mso-spacerun:yes'>     
    3098 </span>[ 0 0 1]<span style='mso-spacerun:yes'>  </span>+(<span
    3099 style='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
    3101 style='mso-spacerun:yes'>  </span>108.77(15)<span style='mso-spacerun:yes'> 
    3102 </span>108.74(23)<o:p></o:p></span></p>
     3102</span><span class=GramE>[ 0</span> 0 1]<span style='mso-spacerun:yes'> 
     3103</span>+(<span style='mso-spacerun:yes'>  </span>-4)<span
     3104style='mso-spacerun:yes'>  </span>1.5167(27)<span style='mso-spacerun:yes'> 
     3105</span>110.07(15)<span style='mso-spacerun:yes'>  </span>108.77(15)<span
     3106style='mso-spacerun:yes'>  </span>108.74(23)<o:p></o:p></span></p>
    31033107
    31043108<p class=MsoNormal>There is probably too many bonds shown for the Ca1 atom and
     
    31063110to fix this. Setting the <b style='mso-bidi-font-weight:normal'><span
    31073111style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    3108 mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
    3109 minor-latin'>Bond</span></b> and <b style='mso-bidi-font-weight:normal'><span
    3110 style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    3111 mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
     3112mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Bond</span></b>
     3113and <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
     3114mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
    31123115minor-latin'>Angle</span></b> Ca radii to <b style='mso-bidi-font-weight:normal'><span
    31133116style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
     
    31243127
    31253128<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
    3126 style='mso-spacerun:yes'>   </span>Interatomic Distances and Angles for phase
    3127 fap<o:p></o:p></span></p>
     3129style='mso-spacerun:yes'>   </span>Interatomic Distances and Angles for phase <span
     3130class=SpellE>fap</span><o:p></o:p></span></p>
    31283131
    31293132<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'>********************************************************************************<o:p></o:p></span></p>
     
    31483151
    31493152<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
    3150 style='mso-spacerun:yes'> </span>The inversion center is located at 0,0,0<o:p></o:p></span></p>
     3153style='mso-spacerun:yes'> </span>The inversion center is located at 0<span
     3154class=GramE>,0,0</span><o:p></o:p></span></p>
    31513155
    31523156<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><o:p>&nbsp;</o:p></span></p>
     
    31583162
    31593163<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
    3160 style='mso-spacerun:yes'> </span>( 1)<span style='mso-spacerun:yes'>    
    3161 </span>X,<span style='mso-spacerun:yes'>     </span>Y,<span
    3162 style='mso-spacerun:yes'>     </span>Z<span style='mso-spacerun:yes'>      
    3163 </span>( 2)<span style='mso-spacerun:yes'>   </span>X-Y,<span
    3164 style='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
    3167 style='mso-spacerun:yes'> </span>( 3)<span style='mso-spacerun:yes'>   
    3168 </span>-Y,<span style='mso-spacerun:yes'>   </span>X-Y,<span
    3169 style='mso-spacerun:yes'>     </span>Z<span style='mso-spacerun:yes'>      
    3170 </span>( 4)<span style='mso-spacerun:yes'>    </span>-X,<span
    3171 style='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
    3174 style='mso-spacerun:yes'> </span>( 5)<span style='mso-spacerun:yes'>  
    3175 </span>Y-X,<span style='mso-spacerun:yes'>    </span>-X,<span
    3176 style='mso-spacerun:yes'>     </span>Z<span style='mso-spacerun:yes'>      
     3164style='mso-spacerun:yes'> </span><span class=GramE>( 1</span>)<span
     3165style='mso-spacerun:yes'>     </span>X,<span style='mso-spacerun:yes'>    
     3166</span>Y,<span style='mso-spacerun:yes'>     </span>Z<span
     3167style='mso-spacerun:yes'>       </span>( 2)<span style='mso-spacerun:yes'>  
     3168</span>X-Y,<span style='mso-spacerun:yes'>     </span>X, 1/2+Z<o:p></o:p></span></p>
     3169
     3170<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
     3171style='mso-spacerun:yes'> </span><span class=GramE>( 3</span>)<span
     3172style='mso-spacerun:yes'>    </span>-Y,<span style='mso-spacerun:yes'>  
     3173</span>X-Y,<span style='mso-spacerun:yes'>     </span>Z<span
     3174style='mso-spacerun:yes'>       </span>( 4)<span style='mso-spacerun:yes'>   
     3175</span>-X,<span style='mso-spacerun:yes'>    </span>-Y, 1/2+Z<o:p></o:p></span></p>
     3176
     3177<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
     3178style='mso-spacerun:yes'> </span><span class=GramE>( 5</span>)<span
     3179style='mso-spacerun:yes'>   </span>Y-X,<span style='mso-spacerun:yes'>   
     3180</span>-X,<span style='mso-spacerun:yes'>  </span><span
     3181style='mso-spacerun:yes'>   </span>Z<span style='mso-spacerun:yes'>      
    31773182</span>( 6)<span style='mso-spacerun:yes'>     </span>Y,<span
    31783183style='mso-spacerun:yes'>   </span>Y-X, 1/2+Z<o:p></o:p></span></p>
     
    31963201<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
    31973202style='mso-spacerun:yes'>  </span>To<span style='mso-spacerun:yes'>      
    3198 </span>cell +(sym. op.)<span style='mso-spacerun:yes'>      </span>dist.<span
     3203</span>cell <span class=GramE>+(</span>sym. op.)<span
     3204style='mso-spacerun:yes'>      </span>dist.<span
    31993205style='mso-spacerun:yes'>       </span>O5<span
    3200 style='mso-spacerun:yes'>          </span>O5<span
    3201 style='mso-spacerun:yes'>          </span>O5<span
     3206style='mso-spacerun:yes'>          </span><span class=SpellE>O5</span><span
     3207style='mso-spacerun:yes'>          </span><span class=SpellE>O5</span><span
    32023208style='mso-spacerun:yes'>          </span>O6<span
    3203 style='mso-spacerun:yes'>          </span>O6<o:p></o:p></span></p>
     3209style='mso-spacerun:yes'>          </span><span class=SpellE>O6</span><o:p></o:p></span></p>
    32043210
    32053211<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
    32063212style='mso-spacerun:yes'>  </span>O5<span style='mso-spacerun:yes'>     
    3207 </span>[ 0 0 0]<span style='mso-spacerun:yes'>  </span>+(<span
    3208 style='mso-spacerun:yes'>   </span>1)<span style='mso-spacerun:yes'> 
    3209 </span>2.3860(28)<o:p></o:p></span></p>
     3213</span><span class=GramE>[ 0</span> 0 0]<span style='mso-spacerun:yes'> 
     3214</span>+(<span style='mso-spacerun:yes'>   </span>1)<span
     3215style='mso-spacerun:yes'>  </span>2.3860(28)<o:p></o:p></span></p>
    32103216
    32113217<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
    32123218style='mso-spacerun:yes'>  </span>O5<span style='mso-spacerun:yes'>     
    3213 </span>[ 1 1 0]<span style='mso-spacerun:yes'>  </span>+(<span
    3214 style='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>
     3219</span><span class=GramE>[ 1</span> 1 0]<span style='mso-spacerun:yes'> 
     3220</span>+(<span style='mso-spacerun:yes'>   </span>3)<span
     3221style='mso-spacerun:yes'>  </span>2.3860(28)<span style='mso-spacerun:yes'> 
     3222</span>74.44(11)<o:p></o:p></span></p>
    32163223
    32173224<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
    32183225style='mso-spacerun:yes'>  </span>O5<span style='mso-spacerun:yes'>     
    3219 </span>[ 0 1 0]<span style='mso-spacerun:yes'>  </span>+(<span
    3220 style='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
    3222 style='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
    3225 style='mso-spacerun:yes'>  </span>O6 <span
    3226 style='mso-spacerun:yes'>     </span>[ 0 0-1]<span style='mso-spacerun:yes'> 
     3226</span><span class=GramE>[ 0</span> 1 0]<span style='mso-spacerun:yes'> 
     3227</span>+(<span style='mso-spacerun:yes'>   </span>5)<span
     3228style='mso-spacerun:yes'>  </span>2.3860(28)<span style='mso-spacerun:yes'> 
     3229</span>74.44(11)<span style='mso-spacerun:yes'>   </span>74.44(11)<o:p></o:p></span></p>
     3230
     3231<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
     3232style='mso-spacerun:yes'>  </span>O6<span style='mso-spacerun:yes'>     
     3233</span><span class=GramE>[ 0</span> 0-1]<span style='mso-spacerun:yes'> 
    32273234</span>+(<span style='mso-spacerun:yes'>   </span>2)<span
    32283235style='mso-spacerun:yes'>  </span>2.4620(31)<span style='mso-spacerun:yes'> 
     
    32323239<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
    32333240style='mso-spacerun:yes'>  </span>O6<span style='mso-spacerun:yes'>     
    3234 </span>[ 1 1-1]<span style='mso-spacerun:yes'>  </span>+(<span
    3235 style='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
     3241</span><span class=GramE>[ 1</span> 1-1]<span style='mso-spacerun:yes'> 
     3242</span>+(<span style='mso-spacerun:yes'>   </span>4)<span
     3243style='mso-spacerun:yes'>  </span>2.4620(31)<span style='mso-spacerun:yes'>  
     3244</span>92.77(9)<span style='mso-spacerun:yes'>   </span>124.40(11)<span
     3245style='mso-spacerun:yes'>  </span>154.16(12)<span style='mso-spacerun:yes'> 
     3246</span>75.80(12)<o:p></o:p></span></p>
     3247
     3248<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
     3249style='mso-spacerun:yes'>  </span>O6<span style='mso-spacerun:yes'>     
     3250</span><span class=GramE>[ 0</span> 1-1]<span style='mso-spacerun:yes'> 
     3251</span>+(<span style='mso-spacerun:yes'>   </span>6)<span
     3252style='mso-spacerun:yes'>  </span>2.4620(31)<span style='mso-spacerun:yes'> 
     3253</span>154.16(12)<span style='mso-spacerun:yes'>   </span>92.77(9)<span
    32373254style='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>
    3239 
    3240 <p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
    3241 style='mso-spacerun:yes'>  </span>O6<span style='mso-spacerun:yes'>     
    3242 </span>[ 0 1-1]<span style='mso-spacerun:yes'>  </span>+(<span
    3243 style='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
    3245 style='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
    3247 style='mso-spacerun:yes'>   </span>75.80(12)<o:p></o:p></span></p>
     3255</span>75.80(12)<span style='mso-spacerun:yes'>   </span>75.80(12)<o:p></o:p></span></p>
    32483256
    32493257<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><o:p>&nbsp;</o:p></span></p>
     
    32593267<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
    32603268style='mso-spacerun:yes'>  </span>To<span style='mso-spacerun:yes'>      
    3261 </span>cell +(sym. op.)<span style='mso-spacerun:yes'>      </span>dist.<span
     3269</span>cell <span class=GramE>+(</span>sym. op.)<span
     3270style='mso-spacerun:yes'>      </span>dist.<span
    32623271style='mso-spacerun:yes'>       </span>F4<span
    32633272style='mso-spacerun:yes'>          </span>O6<span
    32643273style='mso-spacerun:yes'>          </span>O7<span
    3265 style='mso-spacerun:yes'>          </span>O7<span
    3266 style='mso-spacerun:yes'>          </span>O7<o:p></o:p></span></p>
     3274style='mso-spacerun:yes'>          </span><span class=SpellE>O7</span><span
     3275style='mso-spacerun:yes'>          </span><span class=SpellE>O7</span><o:p></o:p></span></p>
    32673276
    32683277<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
    32693278style='mso-spacerun:yes'>  </span>F4<span style='mso-spacerun:yes'>     
    3270 </span>[ 0 1 0]<span style='mso-spacerun:yes'>  </span>+(<span
    3271 style='mso-spacerun:yes'>   </span>1)<span style='mso-spacerun:yes'> 
    3272 </span>2.3012(11)<o:p></o:p></span></p>
     3279</span><span class=GramE>[ 0</span> 1 0]<span style='mso-spacerun:yes'> 
     3280</span>+(<span style='mso-spacerun:yes'>   </span>1)<span
     3281style='mso-spacerun:yes'>  </span>2.3012(11)<o:p></o:p></span></p>
    32733282
    32743283<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
    32753284style='mso-spacerun:yes'>  </span>O6<span style='mso-spacerun:yes'>     
    3276 </span>[ 1 1 0]<span style='mso-spacerun:yes'>  </span>+(<span
    3277 style='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>
     3285</span><span class=GramE>[ 1</span> 1 0]<span style='mso-spacerun:yes'> 
     3286</span>+(<span style='mso-spacerun:yes'>   </span>3)<span
     3287style='mso-spacerun:yes'>   </span>2.350(4)<span style='mso-spacerun:yes'>  
     3288</span>152.07(12)<o:p></o:p></span></p>
    32793289
    32803290<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
    32813291style='mso-spacerun:yes'>  </span>O7<span style='mso-spacerun:yes'>     
    3282 </span>[ 0 1 0]<span style='mso-spacerun:yes'>  </span>+(<span
    3283 style='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
    3285 style='mso-spacerun:yes'>   </span>74.63(11)<o:p></o:p></span></p>
     3292</span><span class=GramE>[ 0</span> 1 0]<span style='mso-spacerun:yes'> 
     3293</span>+(<span style='mso-spacerun:yes'>   </span>1)<span
     3294style='mso-spacerun:yes'>  </span>2.5128(30)<span style='mso-spacerun:yes'>  
     3295</span>81.10(7)<span style='mso-spacerun:yes'>   </span>74.63(11)<o:p></o:p></span></p>
    32863296
    32873297<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
    32883298style='mso-spacerun:yes'>  </span>O7<span style='mso-spacerun:yes'>     
    3289 </span>[ 0 1 0]<span style='mso-spacerun:yes'>  </span>+(<span
    3290 style='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
    3292 style='mso-spacerun:yes'>    </span>85.36(8)<span style='mso-spacerun:yes'>  
    3293 </span>135.15(12)<o:p></o:p></span></p>
     3299</span><span class=GramE>[ 0</span> 1 0]<span style='mso-spacerun:yes'> 
     3300</span>+(<span style='mso-spacerun:yes'>   </span>6)<span
     3301style='mso-spacerun:yes'>  </span>2.3434(24)<span style='mso-spacerun:yes'> 
     3302</span>102.85(8)<span style='mso-spacerun:yes'>    </span>85.36(8)<span
     3303style='mso-spacerun:yes'>   </span>135.15(12)<o:p></o:p></span></p>
    32943304
    32953305<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
    32963306style='mso-spacerun:yes'>  </span>O7<span style='mso-spacerun:yes'>     
    3297 </span>[ 0 1 0]<span style='mso-spacerun:yes'>  </span>+(<span
    3298 style='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
    3300 style='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>
     3307</span><span class=GramE>[ 0</span> 1 0]<span style='mso-spacerun:yes'> 
     3308</span>+(<span style='mso-spacerun:yes'>  </span>-3)<span
     3309style='mso-spacerun:yes'>  </span>2.3434(24)<span style='mso-spacerun:yes'> 
     3310</span>102.85(8)<span style='mso-spacerun:yes'>    </span>85.36(8)<span
     3311style='mso-spacerun:yes'>    </span>77.50(6)<span style='mso-spacerun:yes'>  
     3312</span>141.17(14)<o:p></o:p></span></p>
    33023313
    33033314<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
    33043315style='mso-spacerun:yes'>  </span>O7<span style='mso-spacerun:yes'>     
    3305 </span>[ 0 1 1]<span style='mso-spacerun:yes'>  </span>+(<span
    3306 style='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
    3308 style='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
    3310 style='mso-spacerun:yes'>   </span>135.15(12)<o:p></o:p></span></p>
     3316</span><span class=GramE>[ 0</span> 1 1]<span style='mso-spacerun:yes'> 
     3317</span>+(<span style='mso-spacerun:yes'>  </span>-4)<span
     3318style='mso-spacerun:yes'>  </span>2.5128(30)<span style='mso-spacerun:yes'>  
     3319</span>81.10(7)<span style='mso-spacerun:yes'>   </span>74.63(11)<span
     3320style='mso-spacerun:yes'>   </span>58.76(12)<span style='mso-spacerun:yes'>   
     3321</span>77.50(6)<span style='mso-spacerun:yes'>   </span>135.15(12)<o:p></o:p></span></p>
    33113322
    33123323<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><o:p>&nbsp;</o:p></span></p>
     
    33223333<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
    33233334style='mso-spacerun:yes'>  </span>To<span style='mso-spacerun:yes'>      
    3324 </span>cell +(sym. op.)<span style='mso-spacerun:yes'>      </span>dist.<span
     3335</span>cell <span class=GramE>+(</span>sym. op.)<span
     3336style='mso-spacerun:yes'>      </span>dist.<span
    33253337style='mso-spacerun:yes'>       </span>O5<span
    33263338style='mso-spacerun:yes'>          </span>O6<span
     
    33293341<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
    33303342style='mso-spacerun:yes'>  </span>O5<span style='mso-spacerun:yes'>     
    3331 </span>[ 0 0 0]<span style='mso-spacerun:yes'>  </span>+(<span
    3332 style='mso-spacerun:yes'>   </span>1)<span style='mso-spacerun:yes'>  
    3333 </span>1.548(4)<o:p></o:p></span></p>
     3343</span><span class=GramE>[ 0</span> 0 0]<span style='mso-spacerun:yes'> 
     3344</span>+(<span style='mso-spacerun:yes'>   </span>1)<span
     3345style='mso-spacerun:yes'>   </span>1.548(4)<o:p></o:p></span></p>
    33343346
    33353347<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
    33363348style='mso-spacerun:yes'>  </span>O6<span style='mso-spacerun:yes'>     
    3337 </span>[ 0 0 0]<span style='mso-spacerun:yes'>  </span>+(<span
    3338 style='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>
     3349</span><span class=GramE>[ 0</span> 0 0]<span style='mso-spacerun:yes'> 
     3350</span>+(<span style='mso-spacerun:yes'>   </span>1)<span
     3351style='mso-spacerun:yes'>   </span>1.569(4)<span style='mso-spacerun:yes'>  
     3352</span>110.37(23)<o:p></o:p></span></p>
    33403353
    33413354<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
    33423355style='mso-spacerun:yes'>  </span>O7<span style='mso-spacerun:yes'>     
    3343 </span>[ 0 0 0]<span style='mso-spacerun:yes'>  </span>+(<span
    3344 style='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
    3346 style='mso-spacerun:yes'>  </span>108.77(15)<o:p></o:p></span></p>
     3356</span><span class=GramE>[ 0</span> 0 0]<span style='mso-spacerun:yes'> 
     3357</span>+(<span style='mso-spacerun:yes'>   </span>1)<span
     3358style='mso-spacerun:yes'>  </span>1.5167(27)<span style='mso-spacerun:yes'> 
     3359</span>110.07(15)<span style='mso-spacerun:yes'>  </span>108.77(15)<o:p></o:p></span></p>
    33473360
    33483361<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
    33493362style='mso-spacerun:yes'>  </span>O7<span style='mso-spacerun:yes'>     
    3350 </span>[ 0 0 1]<span style='mso-spacerun:yes'>  </span>+(<span
    3351 style='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
    3353 style='mso-spacerun:yes'>  </span>108.77(15)<span style='mso-spacerun:yes'> 
    3354 </span>108.74(23)<o:p></o:p></span></p>
    3355 
    3356 <p class=MsoNormal>which is probably more reasonable.</p>
    3357 
    3358 <p class=MsoNormal>This concludes this tutorial for Rietveld refinement of
    3359 fluroapatite.</p>
     3363</span><span class=GramE>[ 0</span> 0 1]<span style='mso-spacerun:yes'> 
     3364</span>+(<span style='mso-spacerun:yes'>  </span>-4)<span
     3365style='mso-spacerun:yes'>  </span>1.5167(27)<span style='mso-spacerun:yes'> 
     3366</span>110.07(15)<span style='mso-spacerun:yes'>  </span>108.77(15)<span
     3367style='mso-spacerun:yes'>  </span>108.74(23)<o:p></o:p></span></p>
     3368
     3369<p class=MsoNormal><span class=GramE>which</span> is probably more reasonable.</p>
     3370
     3371<p class=MsoNormal>This concludes this tutorial for Rietveld refinement of <span
     3372class=SpellE>fluroapatite</span>.</p>
    33603373
    33613374<p class=MsoNormal style='margin-left:.25in'><o:p>&nbsp;</o:p></p>
  • Tutorials/LabData/Laboratory X_files/filelist.xml

    r2390 r2970  
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