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Mar 31, 2020 4:00:38 PM (3 years ago)
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vondreele
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  • Tutorials/TOF Single Crystal Refinement/TOF single crystal refinement in GSAS.htm

    r3553 r4385  
    2424 <o:DocumentProperties>
    2525  <o:Author>vondreele</o:Author>
    26   <o:LastAuthor>vondreele</o:LastAuthor>
    27   <o:Revision>14</o:Revision>
    28   <o:TotalTime>1085</o:TotalTime>
     26  <o:LastAuthor>Von Dreele, Robert B.</o:LastAuthor>
     27  <o:Revision>15</o:Revision>
     28  <o:TotalTime>1115</o:TotalTime>
    2929  <o:Created>2015-02-17T16:18:00Z</o:Created>
    30   <o:LastSaved>2017-09-13T16:56:00Z</o:LastSaved>
    31   <o:Pages>1</o:Pages>
    32   <o:Words>1889</o:Words>
    33   <o:Characters>10773</o:Characters>
     30  <o:LastSaved>2020-03-31T20:59:00Z</o:LastSaved>
     31  <o:Pages>18</o:Pages>
     32  <o:Words>1893</o:Words>
     33  <o:Characters>10793</o:Characters>
    3434  <o:Company>Argonne National Laboratory</o:Company>
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    12301230
    12311231<p class=MsoNormal>In these exercises you will use GSAS-II to refine the
    1232 structure of sapphire (really corundum, Al<sub>2</sub>O<sub>3</sub>) from
    1233 single crystal diffraction data collected at the SNS on the TOPAZ instrument at
    1234 room temperature. The data consists of a suite of exposures with the crystal in
    1235 31 different orientations all within a single data file. Note that menu entries
     1232structure of sapphire (really corundum, Al<sub>2</sub>O<sub>3</sub>) from single
     1233crystal diffraction data collected at the SNS on the TOPAZ instrument at room
     1234temperature. The data consists of a suite of exposures with the crystal in 31
     1235different orientations all within a single data file. Note that menu entries
    12361236and user input are shown in bold face below as <b style='mso-bidi-font-weight:
    12371237normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
    … …  
    12891289  o:title=""/>
    12901290</v:shape><![endif]--><![if !vml]><img width=624 height=279
    1291 src="TOF%20single%20crystal%20refinement%20in%20GSAS_files/image002.gif"
     1291src="TOF%20single%20crystal%20refinement%20in%20GSAS_files/image053.gif"
    12921292v:shapes="Picture_x0020_27"><![endif]></span></p>
    12931293
    … …  
    12981298style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Enter
    12991299<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    1300 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>R
    1301 -3 c</span></b> for the space group
    1302 (don’t forget the spaces between axial fields) &amp; press <b style='mso-bidi-font-weight:
    1303 normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
    1304 minor-latin;mso-hansi-theme-font:minor-latin'>Return</span></b>. A Space Group
    1305 Information popup window will appear; press <b style='mso-bidi-font-weight:
     1300mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>R -3 c</span></b>
     1301for the space group (don’t forget the spaces between axial fields) &amp; press <b
     1302style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
     1303mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Return</span></b>.
     1304A Space Group Information popup window will appear; press <b style='mso-bidi-font-weight:
    13061305normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
    13071306minor-latin;mso-hansi-theme-font:minor-latin'>OK</span></b>. The General window
    … …  
    13151314  o:title=""/>
    13161315</v:shape><![endif]--><![if !vml]><img width=624 height=354
    1317 src="TOF%20single%20crystal%20refinement%20in%20GSAS_files/image004.gif"
     1316src="TOF%20single%20crystal%20refinement%20in%20GSAS_files/image054.gif"
    13181317v:shapes="Picture_x0020_28"><![endif]></span></p>
    13191318
    … …  
    13481347  o:title=""/>
    13491348</v:shape><![endif]--><![if !vml]><img width=624 height=205
    1350 src="TOF%20single%20crystal%20refinement%20in%20GSAS_files/image006.gif"
     1349src="TOF%20single%20crystal%20refinement%20in%20GSAS_files/image055.gif"
    13511350v:shapes="Picture_x0020_29"><![endif]></span></p>
    13521351
    … …  
    13671366  o:title=""/>
    13681367</v:shape><![endif]--><![if !vml]><img width=624 height=205
    1369 src="TOF%20single%20crystal%20refinement%20in%20GSAS_files/image008.gif"
     1368src="TOF%20single%20crystal%20refinement%20in%20GSAS_files/image056.gif"
    13701369v:shapes="Picture_x0020_30"><![endif]></span></p>
    13711370
    … …  
    13931392  o:title=""/>
    13941393</v:shape><![endif]--><![if !vml]><img width=624 height=205
    1395 src="TOF%20single%20crystal%20refinement%20in%20GSAS_files/image010.gif"
     1394src="TOF%20single%20crystal%20refinement%20in%20GSAS_files/image057.gif"
    13961395v:shapes="Picture_x0020_31"><![endif]></span></p>
    13971396
    … …  
    14221421style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    14231422mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Import/Structure
    1424 Factor/from Neutron ISIS SXD TOF HKL F<sup>2 </sup>file</span></b>; a file dialog box
    1425 will appear. Change the directory to the location of this exercise (<b
     1423Factor/from Neutron SNS TOF HKL F<sup>2 </sup>file</span></b>; a file dialog
     1424box will appear. Change the directory to the location of this exercise (<b
    14261425style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    14271426mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>TOF Single
    … …  
    14471446  o:title=""/>
    14481447</v:shape><![endif]--><![if !vml]><img width=311 height=305
    1449 src="TOF%20single%20crystal%20refinement%20in%20GSAS_files/image012.gif"
     1448src="TOF%20single%20crystal%20refinement%20in%20GSAS_files/image058.gif"
    14501449v:shapes="Picture_x0020_32"><![endif]></span></p>
    14511450
    … …  
    14671466  o:title=""/>
    14681467</v:shape><![endif]--><![if !vml]><img width=624 height=205
    1469 src="TOF%20single%20crystal%20refinement%20in%20GSAS_files/image014.gif"
     1468src="TOF%20single%20crystal%20refinement%20in%20GSAS_files/image059.gif"
    14701469v:shapes="Picture_x0020_33"><![endif]></span></p>
    14711470
    … …  
    14831482  o:title=""/>
    14841483</v:shape><![endif]--><![if !vml]><img width=624 height=535
    1485 src="TOF%20single%20crystal%20refinement%20in%20GSAS_files/image016.gif"
     1484src="TOF%20single%20crystal%20refinement%20in%20GSAS_files/image060.gif"
    14861485v:shapes="Picture_x0020_34"><![endif]></span></p>
    14871486
    … …  
    15081507  o:title=""/>
    15091508</v:shape><![endif]--><![if !vml]><img width=624 height=542
    1510 src="TOF%20single%20crystal%20refinement%20in%20GSAS_files/image018.gif"
     1509src="TOF%20single%20crystal%20refinement%20in%20GSAS_files/image061.gif"
    15111510v:shapes="Picture_x0020_35"><![endif]></span></p>
    15121511
    15131512<p class=MsoNormal>Here the plot has the correct representation for reciprocal
    1514 space as sampled by this crystal orientation on TOPAZ; the two branches come
    1515 from the two detectors on this instrument. The <b style='mso-bidi-font-weight:
    1516 normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
    1517 minor-latin;mso-hansi-theme-font:minor-latin'>save as/key</span></b> commands
    1518 give you control on the appearance of the plot; the plot responds to
    1519 zoom/rotate commands from the mouse. Left mouse button to rotate, right mouse
    1520 button to translate, center wheel to rotate about view direction and the wheel
    1521 to zoom in or out. One cursor is the view point and the other is the 000
    1522 reciprocal space origin. </p>
     1513space as sampled by this crystal orientation on TOPAZ; the two branches come from
     1514the two detectors on this instrument. The <b style='mso-bidi-font-weight:normal'><span
     1515style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
     1516mso-hansi-theme-font:minor-latin'>save as/key</span></b> commands give you
     1517control on the appearance of the plot; the plot responds to zoom/rotate
     1518commands from the mouse. Left mouse button to rotate, right mouse button to
     1519translate, center wheel to rotate about view direction and the wheel to zoom in
     1520or out. One cursor is the view point and the other is the 000 reciprocal space
     1521origin. </p>
    15231522
    15241523<p class=MsoNormal>If you want to see the entire data set plotted together do <b
    … …  
    15411540  o:title=""/>
    15421541</v:shape><![endif]--><![if !vml]><img width=624 height=537
    1543 src="TOF%20single%20crystal%20refinement%20in%20GSAS_files/image020.gif"
     1542src="TOF%20single%20crystal%20refinement%20in%20GSAS_files/image062.gif"
    15441543v:shapes="Picture_x0020_36"><![endif]></span></p>
    15451544
    … …  
    15561555minor-latin;mso-hansi-theme-font:minor-latin'>Calculate/Refine</span></b> from
    15571556the main GSAS-II data tree window menu. You will need to save a copy of the
    1558 project first; select an appropriate directory and a name (I used ‘sapphire’). This
    1559 will do an F refinement by default. A progress bar will appear to show you the
    1560 residuals as the histograms are processed. When it finishes and you have
    1561 accepted the result a plot will show the l=0 layer for the 1<sup>st</sup> data
    1562 set.</p>
     1557project first; select an appropriate directory and a name (I used ‘<b
     1558style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
     1559mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
     1560minor-latin'>sapphire’</span></b>). This will do an F refinement by default. A
     1561progress bar will appear to show you the residuals as the histograms are
     1562processed. When it finishes and you have accepted the result a plot will show
     1563the l=0 layer for the 1<sup>st</sup> data set.</p>
    15631564
    15641565<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    … …  
    15681569  o:title=""/>
    15691570</v:shape><![endif]--><![if !vml]><img width=624 height=535
    1570 src="TOF%20single%20crystal%20refinement%20in%20GSAS_files/image022.gif"
     1571src="TOF%20single%20crystal%20refinement%20in%20GSAS_files/image063.gif"
    15711572v:shapes="Picture_x0020_43"><![endif]></span></p>
    15721573
    … …  
    15881589  o:title=""/>
    15891590</v:shape><![endif]--><![if !vml]><img width=624 height=539
    1590 src="TOF%20single%20crystal%20refinement%20in%20GSAS_files/image024.gif"
     1591src="TOF%20single%20crystal%20refinement%20in%20GSAS_files/image064.gif"
    15911592v:shapes="Picture_x0020_44"><![endif]></span></p>
    15921593
    … …  
    16151616  o:title=""/>
    16161617</v:shape><![endif]--><![if !vml]><img width=624 height=354
    1617 src="TOF%20single%20crystal%20refinement%20in%20GSAS_files/image026.gif"
     1618src="TOF%20single%20crystal%20refinement%20in%20GSAS_files/image065.gif"
    16181619v:shapes="Picture_x0020_39"><![endif]></span></p>
    16191620
    … …  
    16341635tutorial, you can try the other models and see how they compare. Next do <b
    16351636style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    1636 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Edit Phase/Copy
    1637 selected data</span></b>, pick <b style='mso-bidi-font-weight:normal'><span
     1637mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Edit
     1638Phase/Copy selected data</span></b>, pick <b style='mso-bidi-font-weight:normal'><span
    16381639style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    16391640mso-hansi-theme-font:minor-latin'>Extinction</span></b> from the list of
    … …  
    16651666  o:title=""/>
    16661667</v:shape><![endif]--><![if !vml]><img width=624 height=399
    1667 src="TOF%20single%20crystal%20refinement%20in%20GSAS_files/image028.gif"
     1668src="TOF%20single%20crystal%20refinement%20in%20GSAS_files/image066.gif"
    16681669v:shapes="Picture_x0020_40"><![endif]></span></p>
    16691670
    … …  
    16831684  o:title=""/>
    16841685</v:shape><![endif]--><![if !vml]><img width=624 height=317
    1685 src="TOF%20single%20crystal%20refinement%20in%20GSAS_files/image030.gif"
     1686src="TOF%20single%20crystal%20refinement%20in%20GSAS_files/image067.gif"
    16861687v:shapes="Picture_x0020_41"><![endif]></span></p>
    16871688
    … …  
    17031704  o:title=""/>
    17041705</v:shape><![endif]--><![if !vml]><img width=624 height=246
    1705 src="TOF%20single%20crystal%20refinement%20in%20GSAS_files/image032.gif"
     1706src="TOF%20single%20crystal%20refinement%20in%20GSAS_files/image068.gif"
    17061707v:shapes="Picture_x0020_42"><![endif]></span></p>
    17071708
    … …  
    17101711mso-hansi-theme-font:minor-latin'>Calculate/Refine</span></b> from the main
    17111712GSAS-II data tree menu. You may have to repeat this twice to get convergence (<span
    1712 class=SpellE>Rw</span> ~6.8%); note the console output – value of Delta indicates
    1713 closeness to convergence. Select one of the HKLF data sets and view the 3D
    1714 Structure Factors plot for it alone</p>
     1713class=SpellE>Rw</span> ~6.8%); note the console output – value of Delta
     1714indicates closeness to convergence. Select one of the HKLF data sets and view
     1715the 3D Structure Factors plot for it alone</p>
    17151716
    17161717<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    … …  
    17201721  o:title=""/>
    17211722</v:shape><![endif]--><![if !vml]><img width=624 height=538
    1722 src="TOF%20single%20crystal%20refinement%20in%20GSAS_files/image034.gif"
     1723src="TOF%20single%20crystal%20refinement%20in%20GSAS_files/image069.gif"
    17231724v:shapes="Picture_x0020_45"><![endif]></span></p>
    17241725
    … …  
    17511752  o:title=""/>
    17521753</v:shape><![endif]--><![if !vml]><img width=624 height=287
    1753 src="TOF%20single%20crystal%20refinement%20in%20GSAS_files/image036.gif"
     1754src="TOF%20single%20crystal%20refinement%20in%20GSAS_files/image070.gif"
    17541755v:shapes="Picture_x0020_46"><![endif]></span></p>
    17551756
    … …  
    17661767  o:title=""/>
    17671768</v:shape><![endif]--><![if !vml]><img width=624 height=157
    1768 src="TOF%20single%20crystal%20refinement%20in%20GSAS_files/image038.gif"
     1769src="TOF%20single%20crystal%20refinement%20in%20GSAS_files/image071.gif"
    17691770v:shapes="Picture_x0020_47"><![endif]></span></p>
    17701771
    … …  
    17801781  o:title=""/>
    17811782</v:shape><![endif]--><![if !vml]><img width=229 height=200
    1782 src="TOF%20single%20crystal%20refinement%20in%20GSAS_files/image040.gif"
     1783src="TOF%20single%20crystal%20refinement%20in%20GSAS_files/image072.gif"
    17831784v:shapes="Picture_x0020_48"><![endif]></span></p>
    17841785
    … …  
    17981799  o:title=""/>
    17991800</v:shape><![endif]--><![if !vml]><img width=624 height=157
    1800 src="TOF%20single%20crystal%20refinement%20in%20GSAS_files/image042.gif"
     1801src="TOF%20single%20crystal%20refinement%20in%20GSAS_files/image073.gif"
    18011802v:shapes="Picture_x0020_49"><![endif]></span></p>
    18021803
    … …  
    18061807<p class=MsoNormal>Now do <b style='mso-bidi-font-weight:normal'><span
    18071808style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    1808 mso-hansi-theme-font:minor-latin'>Calculate/Refine</span></b> (twice to get convergence).
    1809 My <span class=SpellE>Rw</span> = 4.705%, GOF = 1.91; find these on the <b
    1810 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
     1809mso-hansi-theme-font:minor-latin'>Calculate/Refine</span></b> (twice to get
     1810convergence). My <span class=SpellE>Rw</span> = 4.705%, GOF = 1.91; find these
     1811on the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    18111812mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Covariance</span></b>
    18121813data window. Now get a new 3D plot of all the reflections; select any HKLF
    … …  
    18231824  o:title=""/>
    18241825</v:shape><![endif]--><![if !vml]><img width=624 height=540
    1825 src="TOF%20single%20crystal%20refinement%20in%20GSAS_files/image044.gif"
     1826src="TOF%20single%20crystal%20refinement%20in%20GSAS_files/image074.gif"
    18261827v:shapes="Picture_x0020_50"><![endif]></span></p>
    18271828
    … …  
    18391840<p class=MsoNormal>Phase:<span style='mso-spacerun:yes'>  </span><span
    18401841class=GramE>sapphire<span style='mso-spacerun:yes'>  </span>in</span>
    1841 histogram:<span style='mso-spacerun:yes'>  </span>HKLF sapphire_sphere.hkl_22<o:p></o:p></p>
    1842 
    1843 <p class=MsoNormal>=====================================================================<o:p></o:p></p>
     1842histogram:<span style='mso-spacerun:yes'>  </span>HKLF sapphire_sphere.hkl_22</p>
     1843
     1844<p class=MsoNormal>=====================================================================</p>
    18441845
    18451846<p class=MsoNormal><span style='mso-spacerun:yes'> </span>Final refinement RF,
    1846 RF^2 = 4.66%, 8.45% on 134 reflections (3 user rejected, 9 <span class=SpellE>sp.gp.extinct</span>)<o:p></o:p></p>
     1847RF^2 = 4.66%, 8.45% on 134 reflections (3 user rejected, 9 <span class=SpellE>sp.gp.extinct</span>)</p>
    18471848
    18481849<p class=MsoNormal><span style='mso-spacerun:yes'> </span>HKLF histogram weight
    1849 factor <span class=GramE>=<span style='mso-spacerun:yes'>  </span>1.000</span><o:p></o:p></p>
     1850factor <span class=GramE>=<span style='mso-spacerun:yes'>  </span>1.000</span></p>
    18501851
    18511852<p class=MsoNormal><span style='mso-spacerun:yes'> </span>Scale <span
    18521853class=GramE>factor :</span><span style='mso-spacerun:yes'>    </span>66.5252,
    1853 sig<span style='mso-spacerun:yes'>     </span>0.7222<o:p></o:p></p>
     1854sig<span style='mso-spacerun:yes'>     </span>0.7222</p>
    18541855
    18551856<p class=MsoNormal><o:p>&nbsp;</o:p></p>
    … …  
    18581859extinction: Type:<span style='mso-spacerun:yes'>  </span><span class=GramE>Lorentzian<span
    18591860style='mso-spacerun:yes'>  </span><span class=SpellE>Approx</span></span>:<span
    1860 style='mso-spacerun:yes'>  </span>Secondary Type I<o:p></o:p></p>
     1861style='mso-spacerun:yes'>  </span>Secondary Type I</p>
    18611862
    18621863<p class=MsoNormal><span style='mso-spacerun:yes'>       </span><span
    1863 class=SpellE>Eg</span>:<span style='mso-spacerun:yes'>     </span>5.71e-04
    1864 sig:<span style='mso-spacerun:yes'>     </span>7.44e-06<o:p></o:p></p>
     1864class=SpellE>Eg</span>:<span style='mso-spacerun:yes'>     </span>5.71e-04 sig:<span
     1865style='mso-spacerun:yes'>     </span>7.44e-06</p>
    18651866
    18661867<p class=MsoNormal><o:p>&nbsp;</o:p></p>
    … …  
    18691870style='mso-spacerun:yes'>  </span><span class=GramE>sapphire<span
    18701871style='mso-spacerun:yes'>  </span>in</span> histogram:<span
    1871 style='mso-spacerun:yes'>  </span>HKLF sapphire_sphere.hkl_23<o:p></o:p></p>
    1872 
    1873 <p class=MsoNormal>=====================================================================<o:p></o:p></p>
     1872style='mso-spacerun:yes'>  </span>HKLF sapphire_sphere.hkl_23</p>
     1873
     1874<p class=MsoNormal>=====================================================================</p>
    18741875
    18751876<p class=MsoNormal><span style='mso-spacerun:yes'> </span>Final refinement RF,
    1876 RF^2 = 6.10%, 11.18% on 147 reflections (6 user rejected, 6 <span class=SpellE>sp.gp.extinct</span>)<o:p></o:p></p>
     1877RF^2 = 6.10%, 11.18% on 147 reflections (6 user rejected, 6 <span class=SpellE>sp.gp.extinct</span>)</p>
    18771878
    18781879<p class=MsoNormal><span style='mso-spacerun:yes'> </span>HKLF histogram weight
    1879 factor <span class=GramE>=<span style='mso-spacerun:yes'>  </span>1.000</span><o:p></o:p></p>
     1880factor <span class=GramE>=<span style='mso-spacerun:yes'>  </span>1.000</span></p>
    18801881
    18811882<p class=MsoNormal><span style='mso-spacerun:yes'> </span>Scale <span
    18821883class=GramE>factor :</span><span style='mso-spacerun:yes'>    </span>63.2155,
    1883 sig<span style='mso-spacerun:yes'>     </span>0.6834<o:p></o:p></p>
     1884sig<span style='mso-spacerun:yes'>     </span>0.6834</p>
    18841885
    18851886<p class=MsoNormal><o:p>&nbsp;</o:p></p>
    … …  
    18881889extinction: Type:<span style='mso-spacerun:yes'>  </span><span class=GramE>Lorentzian<span
    18891890style='mso-spacerun:yes'>  </span><span class=SpellE>Approx</span></span>:<span
    1890 style='mso-spacerun:yes'>  </span>Secondary Type I<o:p></o:p></p>
     1891style='mso-spacerun:yes'>  </span>Secondary Type I</p>
    18911892
    18921893<p class=MsoNormal><span style='mso-spacerun:yes'>       </span><span
    18931894class=SpellE>Eg</span>:<span style='mso-spacerun:yes'>     </span>5.71e-04
    1894 sig:<span style='mso-spacerun:yes'>     </span>7.44e-06<o:p></o:p></p>
     1895sig:<span style='mso-spacerun:yes'>     </span>7.44e-06</p>
    18951896
    18961897<p class=MsoNormal><o:p>&nbsp;</o:p></p>
    … …  
    18991900style='mso-spacerun:yes'>  </span><span class=GramE>sapphire<span
    19001901style='mso-spacerun:yes'>  </span>in</span> histogram:<span
    1901 style='mso-spacerun:yes'>  </span>HKLF sapphire_sphere.hkl_24<o:p></o:p></p>
    1902 
    1903 <p class=MsoNormal>=====================================================================<o:p></o:p></p>
     1902style='mso-spacerun:yes'>  </span>HKLF sapphire_sphere.hkl_24</p>
     1903
     1904<p class=MsoNormal>=====================================================================</p>
    19041905
    19051906<p class=MsoNormal><span style='mso-spacerun:yes'> </span>Final refinement RF,
    1906 RF^2 = 3.77%, 6.60% on 160 reflections (11 user rejected, 1 <span class=SpellE>sp.gp.extinct</span>)<o:p></o:p></p>
     1907RF^2 = 3.77%, 6.60% on 160 reflections (11 user rejected, 1 <span class=SpellE>sp.gp.extinct</span>)</p>
    19071908
    19081909<p class=MsoNormal><span style='mso-spacerun:yes'> </span>HKLF histogram weight
    1909 factor <span class=GramE>=<span style='mso-spacerun:yes'>  </span>1.000</span><o:p></o:p></p>
     1910factor <span class=GramE>=<span style='mso-spacerun:yes'>  </span>1.000</span></p>
    19101911
    19111912<p class=MsoNormal><span style='mso-spacerun:yes'> </span>Scale <span
    19121913class=GramE>factor :</span><span style='mso-spacerun:yes'>    </span>66.4019,
    1913 sig<span style='mso-spacerun:yes'>     </span>0.6817<o:p></o:p></p>
     1914sig<span style='mso-spacerun:yes'>     </span>0.6817</p>
    19141915
    19151916<p class=MsoNormal><o:p>&nbsp;</o:p></p>
    … …  
    19181919extinction: Type:<span style='mso-spacerun:yes'>  </span><span class=GramE>Lorentzian<span
    19191920style='mso-spacerun:yes'>  </span><span class=SpellE>Approx</span></span>:<span
    1920 style='mso-spacerun:yes'>  </span>Secondary Type I<o:p></o:p></p>
     1921style='mso-spacerun:yes'>  </span>Secondary Type I</p>
    19211922
    19221923<p class=MsoNormal><span style='mso-spacerun:yes'>       </span><span
    19231924class=SpellE>Eg</span>:<span style='mso-spacerun:yes'>     </span>5.71e-04
    1924 sig:<span style='mso-spacerun:yes'>     </span>7.44e-06<o:p></o:p></p>
    1925 
    1926 <p class=MsoNormal><span style='mso-spacerun:yes'> </span><span
    1927 style='mso-spacerun:yes'>                                                                  
    1928 </span><span style='mso-spacerun:yes'>                                  </span></p>
     1925sig:<span style='mso-spacerun:yes'>     </span>7.44e-06</p>
     1926
     1927<p class=MsoNormal><span
     1928style='mso-spacerun:yes'>                                                                                                     
     1929</span></p>
    19291930
    19301931<p class=MsoNormal>There is obviously something wrong with #23 (high residual
    … …  
    19411942  o:title=""/>
    19421943</v:shape><![endif]--><![if !vml]><img width=624 height=540
    1943 src="TOF%20single%20crystal%20refinement%20in%20GSAS_files/image046.gif"
     1944src="TOF%20single%20crystal%20refinement%20in%20GSAS_files/image075.gif"
    19441945v:shapes="Picture_x0020_51"><![endif]></span></p>
    19451946
    … …  
    19621963  o:title=""/>
    19631964</v:shape><![endif]--><![if !vml]><img width=780 height=326
    1964 src="TOF%20single%20crystal%20refinement%20in%20GSAS_files/image048.gif"
     1965src="TOF%20single%20crystal%20refinement%20in%20GSAS_files/image076.gif"
    19651966v:shapes="Picture_x0020_26"><![endif]></span></p>
    19661967
    … …  
    19821983  o:title=""/>
    19831984</v:shape><![endif]--><![if !vml]><img width=624 height=267
    1984 src="TOF%20single%20crystal%20refinement%20in%20GSAS_files/image050.gif"
     1985src="TOF%20single%20crystal%20refinement%20in%20GSAS_files/image077.gif"
    19851986v:shapes="Picture_x0020_52"><![endif]></span></p>
    19861987
    … …  
    20002001  o:title=""/>
    20012002</v:shape><![endif]--><![if !vml]><img width=624 height=539
    2002 src="TOF%20single%20crystal%20refinement%20in%20GSAS_files/image052.gif"
     2003src="TOF%20single%20crystal%20refinement%20in%20GSAS_files/image078.gif"
    20032004v:shapes="Picture_x0020_53"><![endif]></span></p>
    20042005
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