Ignore:
Timestamp:
Mar 16, 2022 10:01:14 AM (3 years ago)
Author:
vondreele
Message:

Add PDFfit-IV tutorial & small corrections to PDFfit-II and PDFfit-III tutorials

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1 edited

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  • TabularUnified Tutorials/PDFfit-II/PDFfit-II.htm

    r5196 r5219  
    2424  <o:Template>PDFfit-I.htm</o:Template>
    2525  <o:LastAuthor>Von Dreele, Robert B.</o:LastAuthor>
    26   <o:Revision>12</o:Revision>
    27   <o:TotalTime>1600</o:TotalTime>
     26  <o:Revision>13</o:Revision>
     27  <o:TotalTime>1603</o:TotalTime>
    2828  <o:Created>2022-02-28T16:38:00Z</o:Created>
    29   <o:LastSaved>2022-03-01T21:43:00Z</o:LastSaved>
     29  <o:LastSaved>2022-03-15T15:39:00Z</o:LastSaved>
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    … …  
    12101217"Times New Roman";mso-fareast-font-family:"Times New Roman"'>·</span><span
    12111218style='mso-fareast-font-family:"Times New Roman"'><span
    1212 style='mso-spacerun:yes'>  </span>Exercise files are found <a
    1213 href="../PDFfit-I/data" target="_blank">here</a> <o:p></o:p></span></p>
     1219style='mso-spacerun:yes'>  </span>Exercise files are found <a href="data"
     1220target="_blank">here</a> <o:p></o:p></span></p>
    12141221
    12151222</BL>
    … …  
    12211228studying nanostructures in crystals.&quot; C.L. Farrow, P.Juhas, J.W. Liu, D.
    12221229Bryndin, E.S. Bozin, J. Bloch, Th. Proffen &amp; S.J.L. Billinge, J. Phys,
    1223 Condens. Matter 19, 335219 (2007), Jour. Phys.: Cond. Matter (2007), 19, 335218.
    1224 doi: <a href="https://doi.org/10.1088/0953-8984/19/33/335219">https://doi.org/10.1088/0953-8984/19/33/335219</a>)
     1230Condens. Matter 19, 335219 (2007), Jour. Phys.: Cond. Matter (2007), 19,
     1231335218. doi: <a href="https://doi.org/10.1088/0953-8984/19/33/335219">https://doi.org/10.1088/0953-8984/19/33/335219</a>)
    12251232in GSAS-II and it used to fit a neutron pair distribution function (PDF) of a
    12261233perovskite, LaMnO<sub>3</sub>, taken at 300K. As before, we will refer to
    … …  
    12781285 <v:imagedata src="PDFfit-II_files/image001.png" o:title=" &lt;unnamed project&gt;"/>
    12791286</v:shape><![endif]--><![if !vml]><img border=0 width=385 height=136
    1280 src="PDFfit-II_files/image031.gif" alt="GSAS-II project: &lt;unnamed project&gt;"
     1287src="PDFfit-II_files/image002.gif" alt="GSAS-II project: &lt;unnamed project&gt;"
    12811288v:shapes="Picture_x0020_1"><![endif]></span><span style='mso-fareast-font-family:
    12821289"Times New Roman"'><o:p></o:p></span></p>
    … …  
    13101317 <v:imagedata src="PDFfit-II_files/image003.png" o:title=" &lt;unnamed project&gt;"/>
    13111318</v:shape><![endif]--><![if !vml]><img border=0 width=571 height=257
    1312 src="PDFfit-II_files/image032.gif" alt="GSAS-II project: &lt;unnamed project&gt;"
     1319src="PDFfit-II_files/image004.gif" alt="GSAS-II project: &lt;unnamed project&gt;"
    13131320v:shapes="Picture_x0020_2"><![endif]></span><span style='mso-fareast-font-family:
    13141321"Times New Roman"'><o:p></o:p></span></p>
    … …  
    13271334 <v:imagedata src="PDFfit-II_files/image005.png" o:title=" &lt;unnamed project&gt;"/>
    13281335</v:shape><![endif]--><![if !vml]><img border=0 width=575 height=180
    1329 src="PDFfit-II_files/image033.gif" alt="GSAS-II project: &lt;unnamed project&gt;"
     1336src="PDFfit-II_files/image006.gif" alt="GSAS-II project: &lt;unnamed project&gt;"
    13301337v:shapes="Picture_x0020_3"><![endif]></span><span style='mso-fareast-font-family:
    13311338"Times New Roman"'><o:p></o:p></span></p>
    … …  
    13471354 <v:imagedata src="PDFfit-II_files/image007.png" o:title=" &lt;unnamed project&gt;"/>
    13481355</v:shape><![endif]--><![if !vml]><img border=0 width=574 height=736
    1349 src="PDFfit-II_files/image034.gif" alt="GSAS-II plots: &lt;unnamed project&gt;"
     1356src="PDFfit-II_files/image008.gif" alt="GSAS-II plots: &lt;unnamed project&gt;"
    13501357v:shapes="Picture_x0020_4"><![endif]></span><span style='mso-fareast-font-family:
    13511358"Times New Roman"'><o:p></o:p></span></p>
    … …  
    13531360<p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman"'><o:p>&nbsp;</o:p></span></p>
    13541361
    1355 <p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman"'>As
    1356 you look at this structure, notice that the MnO<sub>6</sub> octahedra are twisted
     1362<p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman"'>As you
     1363look at this structure, notice that the MnO<sub>6</sub> octahedra are twisted
    13571364about as well as tipped off the z-axis. More subtly, the La atoms are shifted
    13581365in the x,y plane as compared to what one finds for a simple cubic perovskite.
    … …  
    13841391 <v:imagedata src="PDFfit-II_files/image009.png" o:title=" &lt;unnamed project&gt;"/>
    13851392</v:shape><![endif]--><![if !vml]><img border=0 width=577 height=290
    1386 src="PDFfit-II_files/image035.gif" alt="GSAS-II project: &lt;unnamed project&gt;"
     1393src="PDFfit-II_files/image010.gif" alt="GSAS-II project: &lt;unnamed project&gt;"
    13871394v:shapes="Picture_x0020_5"><![endif]></span><span style='mso-fareast-font-family:
    13881395"Times New Roman"'><o:p></o:p></span></p>
    … …  
    14141421 <v:imagedata src="PDFfit-II_files/image011.png" o:title=" &lt;unnamed project&gt;"/>
    14151422</v:shape><![endif]--><![if !vml]><img border=0 width=580 height=291
    1416 src="PDFfit-II_files/image036.gif" alt="GSAS-II project: &lt;unnamed project&gt;"
     1423src="PDFfit-II_files/image012.gif" alt="GSAS-II project: &lt;unnamed project&gt;"
    14171424v:shapes="Picture_x0020_6"><![endif]></span><span style='mso-fareast-font-family:
    14181425"Times New Roman"'><o:p></o:p></span></p>
    … …  
    14371444 <v:imagedata src="PDFfit-II_files/image013.png" o:title=" &lt;unnamed project&gt;"/>
    14381445</v:shape><![endif]--><![if !vml]><img border=0 width=581 height=292
    1439 src="PDFfit-II_files/image037.gif" alt="GSAS-II project: &lt;unnamed project&gt;"
     1446src="PDFfit-II_files/image014.gif" alt="GSAS-II project: &lt;unnamed project&gt;"
    14401447v:shapes="Picture_x0020_7"><![endif]></span><span style='mso-fareast-font-family:
    14411448"Times New Roman"'><o:p></o:p></span></p>
    … …  
    14431450<p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman"'><o:p>&nbsp;</o:p></span></p>
    14441451
    1445 <p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman"'>We are
    1446 now all set to run ISODISTORT; you must be connected to the internet for this
    1447 to work as we are remotely accessing the <a
     1452<p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman"'>We
     1453are now all set to run ISODISTORT; you must be connected to the internet for
     1454this to work as we are remotely accessing the <a
    14481455href="https://iso.byu.edu/iso/isodistort.php">https://iso.byu.edu/iso/isodistort.php</a>
    14491456web page and all that follows (about four more pages). Do </span><b><i><span
    … …  
    14631470 <v:imagedata src="PDFfit-II_files/image015.png" o:title="Error"/>
    14641471</v:shape><![endif]--><![if !vml]><img border=0 width=463 height=140
    1465 src="PDFfit-II_files/image038.gif" alt=Error v:shapes="Picture_x0020_8"><![endif]></span><span
     1472src="PDFfit-II_files/image016.gif" alt=Error v:shapes="Picture_x0020_8"><![endif]></span><span
    14661473style='mso-fareast-font-family:"Times New Roman"'><o:p></o:p></span></p>
    14671474
    … …  
    14831490 <v:imagedata src="PDFfit-II_files/image017.png" o:title="GSASII3-64"/>
    14841491</v:shape><![endif]--><![if !vml]><img border=0 width=586 height=100
    1485 src="PDFfit-II_files/image039.gif" alt=GSASII3-64 v:shapes="Picture_x0020_9"><![endif]></span><span
     1492src="PDFfit-II_files/image018.gif" alt=GSASII3-64 v:shapes="Picture_x0020_9"><![endif]></span><span
    14861493style='mso-fareast-font-family:"Times New Roman"'><o:p></o:p></span></p>
    14871494
    … …  
    15231530 <v:imagedata src="PDFfit-II_files/image019.png" o:title=" LaMnO3"/>
    15241531</v:shape><![endif]--><![if !vml]><img border=0 width=575 height=321
    1525 src="PDFfit-II_files/image040.gif" alt="GSAS-II project: LaMnO3.gpx" v:shapes="Picture_x0020_10"><![endif]></span><span
     1532src="PDFfit-II_files/image020.gif" alt="GSAS-II project: LaMnO3.gpx" v:shapes="Picture_x0020_10"><![endif]></span><span
    15261533style='mso-fareast-font-family:"Times New Roman"'><o:p></o:p></span></p>
    15271534
    … …  
    15461553 <v:imagedata src="PDFfit-II_files/image021.png" o:title=" LaMnO3"/>
    15471554</v:shape><![endif]--><![if !vml]><img border=0 width=578 height=198
    1548 src="PDFfit-II_files/image041.gif" alt="GSAS-II project: LaMnO3.gpx" v:shapes="Picture_x0020_11"><![endif]></span><span
     1555src="PDFfit-II_files/image022.gif" alt="GSAS-II project: LaMnO3.gpx" v:shapes="Picture_x0020_11"><![endif]></span><span
    15491556style='mso-fareast-font-family:"Times New Roman"'><o:p></o:p></span></p>
    15501557
    … …  
    15651572"Times New Roman"'>; then do </span><b><i><span style='font-family:"Calibri",sans-serif;
    15661573mso-ascii-theme-font:minor-latin;mso-fareast-font-family:"Times New Roman";
    1567 mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Edit Figure/Fill
    1568 CN-sphere</span></i></b><span style='mso-fareast-font-family:"Times New Roman"'>.
     1574mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Edit
     1575Figure/Fill CN-sphere</span></i></b><span style='mso-fareast-font-family:"Times New Roman"'>.
    15691576You should see (after a bit of rotation)<o:p></o:p></span></p>
    15701577
    … …  
    15771584 <v:imagedata src="PDFfit-II_files/image023.png" o:title=" LaMnO3"/>
    15781585</v:shape><![endif]--><![if !vml]><img border=0 width=579 height=452
    1579 src="PDFfit-II_files/image042.gif" alt="GSAS-II plots: LaMnO3.gpx" v:shapes="Picture_x0020_12"><![endif]></span><span
     1586src="PDFfit-II_files/image024.gif" alt="GSAS-II plots: LaMnO3.gpx" v:shapes="Picture_x0020_12"><![endif]></span><span
    15801587style='mso-fareast-font-family:"Times New Roman"'><o:p></o:p></span></p>
    15811588
    … …  
    15971604
    15981605<p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman";
    1599 mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="_x0000_i1035" type="#_x0000_t75"
    1600  alt="GSAS-II project: LaMnO3.gpx" style='width:433.5pt;height:258pt;
    1601  visibility:visible;mso-wrap-style:square'>
     1606mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_13" o:spid="_x0000_i1035"
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     1608 height:258pt;visibility:visible;mso-wrap-style:square'>
    16021609 <v:imagedata src="PDFfit-II_files/image025.png" o:title=" LaMnO3"/>
    16031610</v:shape><![endif]--><![if !vml]><img border=0 width=578 height=344
    1604 src="PDFfit-II_files/image043.gif" alt="GSAS-II project: LaMnO3.gpx" v:shapes="_x0000_i1035"><![endif]></span><span
     1611src="PDFfit-II_files/image026.gif" alt="GSAS-II project: LaMnO3.gpx" v:shapes="Picture_x0020_13"><![endif]></span><span
    16051612style='mso-fareast-font-family:"Times New Roman"'><o:p></o:p></span></p>
    16061613
    … …  
    16321639
    16331640<p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman";
    1634 mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_15" o:spid="_x0000_i1034"
    1635  type="#_x0000_t75" alt="GSAS-II project: LaMnO3.gpx" style='width:434.25pt;
    1636  height:258pt;visibility:visible;mso-wrap-style:square'>
     1641mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="_x0000_i1034" type="#_x0000_t75"
     1642 alt="GSAS-II project: LaMnO3.gpx" style='width:434.25pt;height:258pt;
     1643 visibility:visible;mso-wrap-style:square'>
    16371644 <v:imagedata src="PDFfit-II_files/image027.png" o:title=" LaMnO3"/>
    16381645</v:shape><![endif]--><![if !vml]><img border=0 width=579 height=344
    1639 src="PDFfit-II_files/image044.gif" alt="GSAS-II project: LaMnO3.gpx" v:shapes="Picture_x0020_15"><![endif]></span><span
     1646src="PDFfit-II_files/image028.gif" alt="GSAS-II project: LaMnO3.gpx" v:shapes="_x0000_i1034"><![endif]></span><span
    16401647style='mso-fareast-font-family:"Times New Roman"'><o:p></o:p></span></p>
    16411648
    … …  
    16581665
    16591666<p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman";
    1660 mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="_x0000_i1033" type="#_x0000_t75"
    1661  alt="GSAS-II project: LaMnO3.gpx" style='width:6in;height:316.5pt;
    1662  visibility:visible;mso-wrap-style:square'>
     1667mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_15" o:spid="_x0000_i1033"
     1668 type="#_x0000_t75" alt="GSAS-II project: LaMnO3.gpx" style='width:6in;
     1669 height:316.5pt;visibility:visible;mso-wrap-style:square'>
    16631670 <v:imagedata src="PDFfit-II_files/image029.png" o:title=" LaMnO3"/>
    16641671</v:shape><![endif]--><![if !vml]><img border=0 width=576 height=422
    1665 src="PDFfit-II_files/image045.gif" alt="GSAS-II project: LaMnO3.gpx" v:shapes="_x0000_i1033"><![endif]></span><span
     1672src="PDFfit-II_files/image030.gif" alt="GSAS-II project: LaMnO3.gpx" v:shapes="Picture_x0020_15"><![endif]></span><span
    16661673style='mso-fareast-font-family:"Times New Roman"'><o:p></o:p></span></p>
    16671674
    … …  
    17001707 <v:imagedata src="PDFfit-II_files/image046.png" o:title=" LaMnO3"/>
    17011708</v:shape><![endif]--><![if !vml]><img border=0 width=571 height=402
    1702 src="PDFfit-II_files/image058.gif" alt="GSAS-II project: LaMnO3.gpx" v:shapes="Picture_x0020_16"><![endif]></span><span
     1709src="PDFfit-II_files/image047.gif" alt="GSAS-II project: LaMnO3.gpx" v:shapes="Picture_x0020_16"><![endif]></span><span
    17031710style='mso-fareast-font-family:"Times New Roman"'><o:p></o:p></span></p>
    17041711
    … …  
    17371744 <v:imagedata src="PDFfit-II_files/image048.png" o:title=" LaMnO3"/>
    17381745</v:shape><![endif]--><![if !vml]><img border=0 width=575 height=250
    1739 src="PDFfit-II_files/image059.gif" alt="GSAS-II project: LaMnO3.gpx" v:shapes="Picture_x0020_17"><![endif]></span><span
     1746src="PDFfit-II_files/image049.gif" alt="GSAS-II project: LaMnO3.gpx" v:shapes="Picture_x0020_17"><![endif]></span><span
    17401747style='mso-fareast-font-family:"Times New Roman"'><o:p></o:p></span></p>
    17411748
    … …  
    17891796"Calibri",sans-serif;mso-fareast-font-family:"Times New Roman";color:black'>OK</span></i></b><span
    17901797style='font-size:13.5pt;mso-fareast-font-family:"Times New Roman";color:black'>.
    1791 A new console window will appear and run quickly. A banner for PDFfit appears followed
    1792 by setup information and then its progress on refining the LaMnO<sub>3</sub>
     1798A new console window will appear and run quickly. A banner for PDFfit appears
     1799followed by setup information and then its progress on refining the LaMnO<sub>3</sub>
    17931800structure. The end of the display has convergence information (R<sub>w</sub>&nbsp;=
    1794180111.08%; a good fit) and a “Press any key to continue . . .” message.<o:p></o:p></span></p>
    … …  
    18011808 o:spid="_x0000_i1029" type="#_x0000_t75" style='width:429.75pt;height:315pt;
    18021809 visibility:visible;mso-wrap-style:square'>
    1803  <v:imagedata src="PDFfit-II_files/image051.png" o:title="cmd"/>
     1810 <v:imagedata src="PDFfit-II_files/image051.png" o:title=""/>
    18041811</v:shape><![endif]--><![if !vml]><img border=0 width=573 height=420
    1805 src="PDFfit-II_files/image060.gif" v:shapes="Picture_x0020_19"><![endif]></span><span
     1812src="PDFfit-II_files/image052.gif" v:shapes="Picture_x0020_19"><![endif]></span><span
    18061813style='font-size:13.5pt;mso-fareast-font-family:"Times New Roman";color:black'><o:p></o:p></span></p>
    18071814
    … …  
    18381845 <v:imagedata src="PDFfit-II_files/image054.png" o:title=" LaMnO3"/>
    18391846</v:shape><![endif]--><![if !vml]><img border=0 width=576 height=379
    1840 src="PDFfit-II_files/image061.gif" alt="GSAS-II project: LaMnO3.gpx" v:shapes="Picture_x0020_21"><![endif]></span><span
     1847src="PDFfit-II_files/image055.gif" alt="GSAS-II project: LaMnO3.gpx" v:shapes="Picture_x0020_21"><![endif]></span><span
    18411848style='mso-fareast-font-family:"Times New Roman"'><o:p></o:p></span></h3>
    18421849
    … …  
    18571864 <v:imagedata src="PDFfit-II_files/image056.png" o:title=" LaMnO3"/>
    18581865</v:shape><![endif]--><![if !vml]><img border=0 width=576 height=450
    1859 src="PDFfit-II_files/image062.gif" alt="GSAS-II plots: LaMnO3.gpx" v:shapes="Picture_x0020_22"><![endif]></span><span
     1866src="PDFfit-II_files/image057.gif" alt="GSAS-II plots: LaMnO3.gpx" v:shapes="Picture_x0020_22"><![endif]></span><span
    18601867style='font-size:13.5pt;mso-fareast-font-family:"Times New Roman";color:black'><o:p></o:p></span></p>
    18611868
    … …  
    18781885font-variant-caps: normal;orphans: 2;text-align:start;widows: 2;-webkit-text-stroke-width: 0px;
    18791886text-decoration-thickness: initial;text-decoration-style: initial;text-decoration-color: initial;
    1880 float:none;word-spacing:0px'>&nbsp;fine and contains updated phase and atom results
    1881 with esds. <o:p></o:p></span></p>
     1887float:none;word-spacing:0px'>&nbsp;fine and contains updated phase and atom
     1888results with esds. <o:p></o:p></p>
     1889
     1890</span>
    18821891
    18831892<p class=MsoNormal><span style='color:black'><o:p>&nbsp;</o:p></span></p>
    … …  
    18851894<p class=MsoNormal><span style='color:black'>Refinement parameters:<o:p></o:p></span></p>
    18861895
    1887 <p class=MsoNormal><span style='color:black'><span style='mso-spacerun:yes'>  
    1888 </span>1: 0.816877 (0.0015)<span style='mso-spacerun:yes'>       </span>2:
    1889 0.0232163 (0.00051)<span style='mso-spacerun:yes'>    </span>10: 2.5761 (0.042)<o:p></o:p></span></p>
    1890 
    1891 <p class=MsoNormal><span style='color:black'><span style='mso-spacerun:yes'> 
    1892 </span>11: 5.54008 (0.0002)<span style='mso-spacerun:yes'>       </span>12:
    1893 5.74347 (0.00024)<span style='mso-spacerun:yes'>      </span>13: 7.70543
    1894 (0.00028)<o:p></o:p></span></p>
    1895 
    1896 <p class=MsoNormal><span style='color:black'><span style='mso-spacerun:yes'> 
    1897 </span>21: -0.0865068 (0.0011)<span style='mso-spacerun:yes'>    </span>22:
    1898 0.545271 (0.00084)<span style='mso-spacerun:yes'>     </span>23: 1.20253
    1899 (0.0012)<o:p></o:p></span></p>
    1900 
    1901 <p class=MsoNormal><span style='color:black'><span style='mso-spacerun:yes'> 
    1902 </span>24: 0.0395603 (0.0014)<span style='mso-spacerun:yes'>     </span>25:
    1903 0.153875 (0.0012)<span style='mso-spacerun:yes'>      </span>26: -0.360942
    1904 (0.0013)<o:p></o:p></span></p>
    1905 
    1906 <p class=MsoNormal><span style='color:black'><span style='mso-spacerun:yes'> 
    1907 </span>27: 0.918082 (0.0014)<span style='mso-spacerun:yes'>      </span>81: 0.00499234
    1908 (4.3e-05)<span style='mso-spacerun:yes'>    </span>82: 0.00353793 (6.4e-05)<o:p></o:p></span></p>
    1909 
    1910 <p class=MsoNormal><span style='color:black'><span style='mso-spacerun:yes'> 
    1911 </span>83: 0.00688651 (4.8e-05)<span style='mso-spacerun:yes'>    </span>84:
    1912 0.00668457 (7.8e-05)<o:p></o:p></span></p>
     1896<p class=MsoNormal><span style='font-family:Consolas;color:black'><span
     1897style='mso-spacerun:yes'>   </span>1: 0.816877 (0.0015)<span
     1898style='mso-spacerun:yes'>       </span>2: 0.0232163 (0.00051)<span
     1899style='mso-spacerun:yes'>    </span>10: 2.5761 (0.042)<o:p></o:p></span></p>
     1900
     1901<p class=MsoNormal><span style='font-family:Consolas;color:black'><span
     1902style='mso-spacerun:yes'>  </span>11: 5.54008 (0.0002)<span
     1903style='mso-spacerun:yes'>       </span>12: 5.74347 (0.00024)<span
     1904style='mso-spacerun:yes'>      </span>13: 7.70543 (0.00028)<o:p></o:p></span></p>
     1905
     1906<p class=MsoNormal><span style='font-family:Consolas;color:black'><span
     1907style='mso-spacerun:yes'>  </span>21: -0.0865068 (0.0011)<span
     1908style='mso-spacerun:yes'>    </span>22: 0.545271 (0.00084)<span
     1909style='mso-spacerun:yes'>     </span>23: 1.20253 (0.0012)<o:p></o:p></span></p>
     1910
     1911<p class=MsoNormal><span style='font-family:Consolas;color:black'><span
     1912style='mso-spacerun:yes'>  </span>24: 0.0395603 (0.0014)<span
     1913style='mso-spacerun:yes'>     </span>25: 0.153875 (0.0012)<span
     1914style='mso-spacerun:yes'>      </span>26: -0.360942 (0.0013)<o:p></o:p></span></p>
     1915
     1916<p class=MsoNormal><span style='font-family:Consolas;color:black'><span
     1917style='mso-spacerun:yes'>  </span>27: 0.918082 (0.0014)<span
     1918style='mso-spacerun:yes'>      </span>81: 0.00499234 (4.3e-05)<span
     1919style='mso-spacerun:yes'>   </span>82: 0.00353793 (6.4e-05)<o:p></o:p></span></p>
     1920
     1921<p class=MsoNormal><span style='font-family:Consolas;color:black'><span
     1922style='mso-spacerun:yes'>  </span>83: 0.00688651 (4.8e-05)<span
     1923style='mso-spacerun:yes'>   </span>84: 0.00668457 (7.8e-05)<o:p></o:p></span></p>
    19131924
    19141925<p class=MsoNormal><span style='color:black'><o:p>&nbsp;</o:p></span></p>
    … …  
    19261937 <v:imagedata src="PDFfit-II_files/image025.png" o:title=" LaMnO3"/>
    19271938</v:shape><![endif]--><![if !vml]><img border=0 width=578 height=344
    1928 src="PDFfit-II_files/image063.gif" alt="GSAS-II project: LaMnO3.gpx" v:shapes="Picture_x0020_14"><![endif]></span><span
     1939src="PDFfit-II_files/image064.gif" alt="GSAS-II project: LaMnO3.gpx" v:shapes="Picture_x0020_14"><![endif]></span><span
    19291940style='color:black'><o:p></o:p></span></p>
    19301941
    … …  
    19331944<p class=MsoNormal><span style='color:black'>The .fgr file contains the
    19341945observed and calculated PDF. Note that the lattice parameters in the General
    1935 tab have been updated and the Uiso values for the atoms are shown as
    1936 anisotropic in the Atoms tab. Note that the “Plot?” button does not produce
    1937 this plot with obs &amp; calc curves; it is intended only as a data inspection
    1938 tool.</span><o:p></o:p></span></p>
     1946tab have been updated and the Uiso values for the atoms are shown as anisotropic
     1947in the Atoms tab. Note that the “Plot?” button does not produce this plot with
     1948obs &amp; calc curves; it is intended only as a data inspection tool.</span></p>
    19391949
    19401950<p class=MsoNormal><span style='color:black'><o:p>&nbsp;</o:p></span></p>
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