Changeset 3698


Ignore:
Timestamp:
Oct 22, 2018 4:18:16 PM (3 years ago)
Author:
vondreele
Message:
 
Location:
Tutorials/Magnetic-V
Files:
45 added
3 edited

Legend:

Unmodified
Added
Removed
  • Tutorials/Magnetic-V/Magnetic-V.htm

    r3650 r3698  
    2323  <o:Author>Von Dreele</o:Author>
    2424  <o:LastAuthor>vondreele</o:LastAuthor>
    25   <o:Revision>17</o:Revision>
    26   <o:TotalTime>1824</o:TotalTime>
     25  <o:Revision>18</o:Revision>
     26  <o:TotalTime>1865</o:TotalTime>
    2727  <o:Created>2018-10-01T19:16:00Z</o:Created>
    28   <o:LastSaved>2018-10-05T20:07:00Z</o:LastSaved>
     28  <o:LastSaved>2018-10-22T21:17:00Z</o:LastSaved>
    2929  <o:Pages>1</o:Pages>
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    1602         mso-level-number-position:left;
    1603         text-indent:-.25in;}
    1604 @list l9:level2
    1605         {mso-level-number-format:alpha-lower;
    1606         mso-level-tab-stop:none;
    1607         mso-level-number-position:left;
    1608         text-indent:-.25in;}
    1609 @list l9:level3
    1610         {mso-level-number-format:roman-lower;
    1611         mso-level-tab-stop:none;
    1612         mso-level-number-position:right;
    1613         text-indent:-9.0pt;}
    1614 @list l9:level4
    1615         {mso-level-tab-stop:none;
    1616         mso-level-number-position:left;
    1617         text-indent:-.25in;}
    1618 @list l9:level5
    1619         {mso-level-number-format:alpha-lower;
    1620         mso-level-tab-stop:none;
    1621         mso-level-number-position:left;
    1622         text-indent:-.25in;}
    1623 @list l9:level6
    1624         {mso-level-number-format:roman-lower;
    1625         mso-level-tab-stop:none;
    1626         mso-level-number-position:right;
    1627         text-indent:-9.0pt;}
    1628 @list l9:level7
    1629         {mso-level-tab-stop:none;
    1630         mso-level-number-position:left;
    1631         text-indent:-.25in;}
    1632 @list l9:level8
    1633         {mso-level-number-format:alpha-lower;
    1634         mso-level-tab-stop:none;
    1635         mso-level-number-position:left;
    1636         text-indent:-.25in;}
    1637 @list l9:level9
    16381511        {mso-level-number-format:roman-lower;
    16391512        mso-level-tab-stop:none;
     
    16871560<p class=MsoNormal>In this tutorial, we will show how GSAS-II makes use of the
    16881561Bilbao crystallographic server (<a href="http://www.cryst.ehu.es/">www.cryst.ehu.es/</a>)
    1689 <i style='mso-bidi-font-style:normal'>Magnetic Symmetry and Applications</i> routine
    1690 k-SUBGROUPSMAG (<a href="http://iopscience.iop.org/0953-8984/28/28/286001"><span
    1691 style='font-size:10.0pt;font-family:"Arial",sans-serif'>Perez-Mato, JM; <span
    1692 class=SpellE>Gallego</span>, SV; <span class=SpellE>Elcoro</span>, L; <span
    1693 class=SpellE>Tasci</span>, E and <span class=SpellE>Aroyo</span>, MI, <i>J. of
    1694 Phys.: <span class=SpellE>Condens</span> Matter</i> (2016), <b>28</b>:28601</span></a>)
    1695 to determine a magnetic crystal structure with two non-zero propagation
    1696 vectors. If you have not done so already, you may wish to do the Simple
    1697 Magnetic Structures tutorial first as it contains some background information
    1698 that will not be covered here. It is also helpful to do parts I - IV of the
    1699 series of Magnetic Structures tutorials. To make this work, your computer must
    1700 have an internet connection for GSAS-II to access this site. (We will supply
    1701 the project file that results after k-SUBGROUPSMAG is called in case you lack
    1702 internet access).</p>
     1562<i style='mso-bidi-font-style:normal'>Magnetic Symmetry and Applications</i>
     1563routine k-SUBGROUPSMAG (<a
     1564href="http://iopscience.iop.org/0953-8984/28/28/286001"><span style='font-size:
     156510.0pt;font-family:"Arial",sans-serif'>Perez-Mato, JM; <span class=SpellE>Gallego</span>,
     1566SV; <span class=SpellE>Elcoro</span>, L; <span class=SpellE>Tasci</span>, E and
     1567<span class=SpellE>Aroyo</span>, MI, <i>J. of Phys.: <span class=SpellE>Condens</span>
     1568Matter</i> (2016), <b>28</b>:28601</span></a>) to determine a magnetic crystal
     1569structure with two non-zero propagation vectors. If you have not done so
     1570already, you may wish to do the Simple Magnetic Structures tutorial first as it
     1571contains some background information that will not be covered here. It is also
     1572helpful to do parts I - IV of the series of Magnetic Structures tutorials. To
     1573make this work, your computer must have an internet connection for GSAS-II to
     1574access this site. (We will supply the project file that results after
     1575k-SUBGROUPSMAG is called in case you lack internet access).</p>
    17031576
    17041577<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shapetype
     
    17221595 <v:path o:extrusionok="f" gradientshapeok="t" o:connecttype="rect"/>
    17231596 <o:lock v:ext="edit" aspectratio="t"/>
    1724 </v:shapetype><v:shape id="Picture_x0020_1" o:spid="_x0000_i1078" type="#_x0000_t75"
     1597</v:shapetype><v:shape id="Picture_x0020_1" o:spid="_x0000_i1069" type="#_x0000_t75"
    17251598 style='width:358.5pt;height:477.75pt;visibility:visible;mso-wrap-style:square'>
    17261599 <v:imagedata src="Magnetic-V_files/image001.png" o:title=""/>
    17271600</v:shape><![endif]--><![if !vml]><img border=0 width=478 height=637
    1728 src="Magnetic-V_files/image038.gif" v:shapes="Picture_x0020_1"><![endif]></span></p>
     1601src="Magnetic-V_files/image002.gif" v:shapes="Picture_x0020_1"><![endif]></span></p>
    17291602
    17301603<p class=MsoNormal>In this tutorial we will be examining Mn<sub>3</sub>O<sub>4</sub>
     
    17611634
    17621635<p class=MsoListParagraphCxSpFirst style='margin-left:.25in;mso-add-space:auto;
    1763 text-indent:-.25in;mso-list:l3 level1 lfo2'><![if !supportLists]><span
     1636text-indent:-.25in;mso-list:l2 level1 lfo2'><![if !supportLists]><span
    17641637style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span
    17651638style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Use
     
    17841657minor-latin;mso-hansi-theme-font:minor-latin'>Magnetic-V/data/...</span></b><span
    17851658style='mso-fareast-font-family:Calibri;mso-fareast-theme-font:minor-latin'>
    1786 entry will bring you to the location where the files have been downloaded. (It is
    1787 also possible to download them manually from <a
     1659entry will bring you to the location where the files have been downloaded. (It
     1660is also possible to download them manually from <a
    17881661href="https://subversion.xray.aps.anl.gov/pyGSAS/Tutorials/Magnetic-V/data/">https://subversion.xray.aps.anl.gov/pyGSAS/Tutorials/Magnetic-V/data/</a>.
    17891662In this case you will need to navigate to the download location manually.)<br>
     
    17921665
    17931666<p class=MsoListParagraphCxSpLast style='margin-left:.25in;mso-add-space:auto;
    1794 text-indent:-.25in;mso-list:l3 level1 lfo2'><![if !supportLists]><span
     1667text-indent:-.25in;mso-list:l2 level1 lfo2'><![if !supportLists]><span
    17951668style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>2.<span
    17961669style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Select
     
    18141687normal'>NB:</b> Don’t be tempted to read both data sets at once. The problem
    18151688with the <span class=SpellE>xye</span> format is that it has no provision for
    1816 identifying the instrument parameter file or the frame (“Bank”) number of the data.
    1817 If you did read both, then GSAS-II would use the <span class=SpellE>instprm</span>
     1689identifying the instrument parameter file or the frame (“Bank”) number of the
     1690data. If you did read both, then GSAS-II would use the <span class=SpellE>instprm</span>
    18181691file read in the next step and apply it inappropriately to both data sets. One
    18191692can recover from this error by selecting Instrument parameters and doing
     
    18331706
    18341707<p class=MsoNormal style='margin-left:.25in'><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    1835  id="Picture_x0020_2" o:spid="_x0000_i1077" type="#_x0000_t75" style='width:339pt;
     1708 id="Picture_x0020_2" o:spid="_x0000_i1068" type="#_x0000_t75" style='width:339pt;
    18361709 height:214.5pt;visibility:visible;mso-wrap-style:square'>
    18371710 <v:imagedata src="Magnetic-V_files/image003.png" o:title=""/>
    18381711</v:shape><![endif]--><![if !vml]><img border=0 width=452 height=286
    1839 src="Magnetic-V_files/image039.gif" v:shapes="Picture_x0020_2"><![endif]></span></p>
     1712src="Magnetic-V_files/image004.gif" v:shapes="Picture_x0020_2"><![endif]></span></p>
    18401713
    18411714<p class=MsoNormal style='margin-left:.25in'><span class=GramE>and</span> the
     
    18431716
    18441717<p class=MsoNormal style='margin-left:.25in'><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    1845  id="Picture_x0020_3" o:spid="_x0000_i1076" type="#_x0000_t75" style='width:341.25pt;
     1718 id="Picture_x0020_3" o:spid="_x0000_i1067" type="#_x0000_t75" style='width:341.25pt;
    18461719 height:303pt;visibility:visible;mso-wrap-style:square'>
    18471720 <v:imagedata src="Magnetic-V_files/image005.png" o:title=""/>
    18481721</v:shape><![endif]--><![if !vml]><img border=0 width=455 height=404
    1849 src="Magnetic-V_files/image040.gif" v:shapes="Picture_x0020_3"><![endif]></span></p>
     1722src="Magnetic-V_files/image006.gif" v:shapes="Picture_x0020_3"><![endif]></span></p>
    18501723
    18511724<p class=MsoNormal style='margin-left:.25in'><span class=GramE>which</span>
     
    18571730
    18581731<p class=MsoNormal style='margin-left:.25in'><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    1859  id="Picture_x0020_4" o:spid="_x0000_i1075" type="#_x0000_t75" style='width:340.5pt;
     1732 id="Picture_x0020_4" o:spid="_x0000_i1066" type="#_x0000_t75" style='width:340.5pt;
    18601733 height:189pt;visibility:visible;mso-wrap-style:square'>
    18611734 <v:imagedata src="Magnetic-V_files/image007.png" o:title=""/>
    18621735</v:shape><![endif]--><![if !vml]><img border=0 width=454 height=252
    1863 src="Magnetic-V_files/image041.gif" v:shapes="Picture_x0020_4"><![endif]></span></p>
     1736src="Magnetic-V_files/image008.gif" v:shapes="Picture_x0020_4"><![endif]></span></p>
    18641737
    18651738<p class=MsoNormal style='margin-left:.25in'>We want to remove the
     
    18741747
    18751748<p class=MsoListParagraphCxSpFirst style='margin-left:.25in;mso-add-space:auto;
    1876 text-indent:-.25in;mso-list:l3 level1 lfo2'><![if !supportLists]><span
     1749text-indent:-.25in;mso-list:l2 level1 lfo2'><![if !supportLists]><span
    18771750style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>3.<span
    18781751style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Do
     
    18991772
    19001773<p class=MsoListParagraphCxSpLast style='margin-left:.25in;mso-add-space:auto;
    1901 text-indent:-.25in;mso-list:l3 level1 lfo2'><![if !supportLists]><span
     1774text-indent:-.25in;mso-list:l2 level1 lfo2'><![if !supportLists]><span
    19021775style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>4.<span
    19031776style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Since
     
    19161789
    19171790<p class=MsoNormal style='margin-left:.25in'><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    1918  id="Picture_x0020_5" o:spid="_x0000_i1074" type="#_x0000_t75" style='width:341.25pt;
     1791 id="Picture_x0020_5" o:spid="_x0000_i1065" type="#_x0000_t75" style='width:341.25pt;
    19191792 height:352.5pt;visibility:visible;mso-wrap-style:square'>
    19201793 <v:imagedata src="Magnetic-V_files/image009.png" o:title=""/>
    19211794</v:shape><![endif]--><![if !vml]><img border=0 width=455 height=470
    1922 src="Magnetic-V_files/image042.gif" v:shapes="Picture_x0020_5"><![endif]></span></p>
     1795src="Magnetic-V_files/image010.gif" v:shapes="Picture_x0020_5"><![endif]></span></p>
    19231796
    19241797<p class=MsoNormal style='margin-left:.25in'>And the plot will show this larger
     
    19351808
    19361809<p class=MsoListParagraphCxSpFirst style='margin-left:.25in;mso-add-space:auto;
    1937 text-indent:-.25in;mso-list:l7 level1 lfo4'><![if !supportLists]><span
     1810text-indent:-.25in;mso-list:l4 level1 lfo4'><![if !supportLists]><span
    19381811style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span
    19391812style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Use
     
    19611834
    19621835<p class=MsoListParagraphCxSpLast style='margin-left:.25in;mso-add-space:auto;
    1963 text-indent:-.25in;mso-list:l7 level1 lfo4'><![if !supportLists]><span
     1836text-indent:-.25in;mso-list:l4 level1 lfo4'><![if !supportLists]><span
    19641837style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>2.<span
    19651838style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Select
     
    19961869The General tab for the phase is shown next<br>
    19971870<span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_6"
    1998  o:spid="_x0000_i1073" type="#_x0000_t75" style='width:362.25pt;height:201pt;
     1871 o:spid="_x0000_i1064" type="#_x0000_t75" style='width:362.25pt;height:201pt;
    19991872 visibility:visible;mso-wrap-style:square'>
    20001873 <v:imagedata src="Magnetic-V_files/image011.png" o:title=""/>
    20011874</v:shape><![endif]--><![if !vml]><img border=0 width=483 height=268
    2002 src="Magnetic-V_files/image043.gif" v:shapes="Picture_x0020_6"><![endif]></span></p>
     1875src="Magnetic-V_files/image012.gif" v:shapes="Picture_x0020_6"><![endif]></span></p>
    20031876
    20041877<h3>Step 3. Structure refinement</h3>
     
    20071880background. Do <b style='mso-bidi-font-weight:normal'><span style='font-family:
    20081881"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
    2009 minor-latin;mso-bidi-theme-font:minor-latin'>Calculate/Refine</span></b> from the
    2010 main menu; a File Selection dialog will appear wanting a file name for your
     1882minor-latin;mso-bidi-theme-font:minor-latin'>Calculate/Refine</span></b> from
     1883the main menu; a File Selection dialog will appear wanting a file name for your
    20111884project. I used <b style='mso-bidi-font-weight:normal'><span style='font-family:
    20121885"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
     
    20481921
    20491922<p class=MsoListParagraphCxSpFirst style='margin-left:.25in;mso-add-space:auto;
    2050 text-indent:-.25in;mso-list:l5 level1 lfo6'><![if !supportLists]><span
     1923text-indent:-.25in;mso-list:l3 level1 lfo6'><![if !supportLists]><span
    20511924style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span
    20521925style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Use
     
    20791952
    20801953<p class=MsoListParagraphCxSpMiddle style='margin-left:.25in;mso-add-space:
    2081 auto;text-indent:-.25in;mso-list:l5 level1 lfo6'><![if !supportLists]><span
     1954auto;text-indent:-.25in;mso-list:l3 level1 lfo6'><![if !supportLists]><span
    20821955style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>2.<span
    20831956style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Select
     
    21081981
    21091982<p class=MsoListParagraphCxSpLast style='margin-left:.25in;mso-add-space:auto;
    2110 text-indent:-.25in;mso-list:l5 level1 lfo6'><![if !supportLists]><span
     1983text-indent:-.25in;mso-list:l3 level1 lfo6'><![if !supportLists]><span
    21111984style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>3.<span
    21121985style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Since
     
    21251998
    21261999<p class=MsoNormal style='margin-left:.25in'><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    2127  id="Picture_x0020_7" o:spid="_x0000_i1072" type="#_x0000_t75" style='width:343.5pt;
     2000 id="Picture_x0020_7" o:spid="_x0000_i1063" type="#_x0000_t75" style='width:343.5pt;
    21282001 height:217.5pt;visibility:visible;mso-wrap-style:square'>
    21292002 <v:imagedata src="Magnetic-V_files/image013.png" o:title=""/>
    21302003</v:shape><![endif]--><![if !vml]><img border=0 width=458 height=290
    2131 src="Magnetic-V_files/image044.gif" v:shapes="Picture_x0020_7"><![endif]></span></p>
     2004src="Magnetic-V_files/image014.gif" v:shapes="Picture_x0020_7"><![endif]></span></p>
    21322005
    21332006<p class=MsoNormal style='margin-left:.25in'><span class=GramE>and</span> the
     
    21352008
    21362009<p class=MsoNormal style='margin-left:.25in'><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    2137  id="Picture_x0020_12" o:spid="_x0000_i1071" type="#_x0000_t75" style='width:344.25pt;
     2010 id="Picture_x0020_12" o:spid="_x0000_i1062" type="#_x0000_t75" style='width:344.25pt;
    21382011 height:305.25pt;visibility:visible;mso-wrap-style:square'>
    21392012 <v:imagedata src="Magnetic-V_files/image015.png" o:title=""/>
    21402013</v:shape><![endif]--><![if !vml]><img border=0 width=459 height=407
    2141 src="Magnetic-V_files/image045.gif" v:shapes="Picture_x0020_12"><![endif]></span></p>
     2014src="Magnetic-V_files/image016.gif" v:shapes="Picture_x0020_12"><![endif]></span></p>
    21422015
    21432016<p class=MsoNormal style='margin-left:.25in'><span class=GramE>which</span>
     
    21492022
    21502023<p class=MsoNormal style='margin-left:.25in'><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    2151  id="Picture_x0020_9" o:spid="_x0000_i1070" type="#_x0000_t75" style='width:340.5pt;
     2024 id="Picture_x0020_9" o:spid="_x0000_i1061" type="#_x0000_t75" style='width:340.5pt;
    21522025 height:189pt;visibility:visible;mso-wrap-style:square'>
    21532026 <v:imagedata src="Magnetic-V_files/image007.png" o:title=""/>
    21542027</v:shape><![endif]--><![if !vml]><img border=0 width=454 height=252
    2155 src="Magnetic-V_files/image046.gif" v:shapes="Picture_x0020_9"><![endif]></span></p>
     2028src="Magnetic-V_files/image017.gif" v:shapes="Picture_x0020_9"><![endif]></span></p>
    21562029
    21572030<p class=MsoNormal style='margin-left:.25in'>We want to remove the partial peak
     
    21662039
    21672040<p class=MsoListParagraphCxSpFirst style='margin-left:.25in;mso-add-space:auto;
    2168 text-indent:-.25in;mso-list:l5 level1 lfo6'><![if !supportLists]><span
     2041text-indent:-.25in;mso-list:l3 level1 lfo6'><![if !supportLists]><span
    21692042style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>4.<span
    21702043style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Do
     
    21912064
    21922065<p class=MsoListParagraphCxSpLast style='margin-left:.25in;mso-add-space:auto;
    2193 text-indent:-.25in;mso-list:l5 level1 lfo6'><![if !supportLists]><span
     2066text-indent:-.25in;mso-list:l3 level1 lfo6'><![if !supportLists]><span
    21942067style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>5.<span
    21952068style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Since
     
    22082081
    22092082<p class=MsoNormal style='margin-left:.25in'><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    2210  id="Picture_x0020_13" o:spid="_x0000_i1069" type="#_x0000_t75" style='width:342pt;
    2211  height:5in;visibility:visible;mso-wrap-style:square'>
     2083 id="_x0000_i1060" type="#_x0000_t75" style='width:342pt;height:5in;
     2084 visibility:visible;mso-wrap-style:square'>
    22122085 <v:imagedata src="Magnetic-V_files/image018.png" o:title=""/>
    22132086</v:shape><![endif]--><![if !vml]><img border=0 width=456 height=480
    2214 src="Magnetic-V_files/image047.gif" v:shapes="Picture_x0020_13"><![endif]></span></p>
     2087src="Magnetic-V_files/image019.gif" v:shapes="_x0000_i1060"><![endif]></span></p>
    22152088
    22162089<p class=MsoNormal style='margin-left:.25in'>And the plot will show this larger
    22172090d-spacing (1.15-9.0 Å) frame collected with a different set of chopper
    22182091settings. Notice that there is now a peak (d=4.94 Å) which was beyond the range
    2219 of the other frame. Go to Limits for this data set and set the upper limit to
    2220 125000; leave the lower limit as it is.</p>
     2092of the other frame. Go to Limits for this data set and set the upper limit to <b
     2093style='mso-bidi-font-weight:normal'>125000</b>; leave the lower limit as it is.</p>
    22212094
    22222095<h3>Step 2. Read in the chemical structure for Mn<sub>3</sub>O<sub>4</sub> at
     
    22722145The General tab for the phase is shown next<br>
    22732146<span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_11"
    2274  o:spid="_x0000_i1068" type="#_x0000_t75" style='width:342.75pt;height:183pt;
     2147 o:spid="_x0000_i1059" type="#_x0000_t75" style='width:342.75pt;height:183pt;
    22752148 visibility:visible;mso-wrap-style:square'>
    22762149 <v:imagedata src="Magnetic-V_files/image020.png" o:title=""/>
    22772150</v:shape><![endif]--><![if !vml]><img border=0 width=457 height=244
    2278 src="Magnetic-V_files/image048.gif" v:shapes="Picture_x0020_11"><![endif]></span></p>
     2151src="Magnetic-V_files/image021.gif" v:shapes="Picture_x0020_11"><![endif]></span></p>
    22792152
    22802153<h3>Step 3. Check powder pattern indexing</h3>
     
    22962169&amp; has the largest d-spacing peaks); the Indexing controls will be shown<br>
    22972170<span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_15"
    2298  o:spid="_x0000_i1067" type="#_x0000_t75" style='width:340.5pt;height:116.25pt;
     2171 o:spid="_x0000_i1058" type="#_x0000_t75" style='width:340.5pt;height:116.25pt;
    22992172 visibility:visible;mso-wrap-style:square'>
    23002173 <v:imagedata src="Magnetic-V_files/image022.png" o:title=""/>
    23012174</v:shape><![endif]--><![if !vml]><img border=0 width=454 height=155
    2302 src="Magnetic-V_files/image049.gif" v:shapes="Picture_x0020_15"><![endif]></span><span
     2175src="Magnetic-V_files/image023.gif" v:shapes="Picture_x0020_15"><![endif]></span><span
    23032176style='mso-spacerun:yes'> </span><br>
    23042177This can be use lattice parameters &amp; space groups to generate expected
     
    23232196mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
    23242197minor-latin'>OK</span></b> and the Indexing controls will be change<br>
    2325 <span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="_x0000_i1066"
    2326  type="#_x0000_t75" style='width:339.75pt;height:115.5pt;visibility:visible;
    2327  mso-wrap-style:square'>
     2198<span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_13"
     2199 o:spid="_x0000_i1057" type="#_x0000_t75" style='width:339.75pt;height:115.5pt;
     2200 visibility:visible;mso-wrap-style:square'>
    23282201 <v:imagedata src="Magnetic-V_files/image024.png" o:title=""/>
    23292202</v:shape><![endif]--><![if !vml]><img border=0 width=453 height=154
    2330 src="Magnetic-V_files/image050.gif" v:shapes="_x0000_i1066"><![endif]></span><br>
     2203src="Magnetic-V_files/image025.gif" v:shapes="Picture_x0020_13"><![endif]></span><br>
    23312204showing the lattice constants for Mn<sub>3</sub>O<sub>4</sub> you had obtained
    23322205from the <span class=SpellE>gpx</span> file and the powder pattern will change
     
    23382211plot will change showing the new lines.<br>
    23392212<span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_17"
    2340  o:spid="_x0000_i1065" type="#_x0000_t75" style='width:341.25pt;height:303pt;
     2213 o:spid="_x0000_i1056" type="#_x0000_t75" style='width:341.25pt;height:303pt;
    23412214 visibility:visible;mso-wrap-style:square'>
    23422215 <v:imagedata src="Magnetic-V_files/image026.png" o:title=""/>
    23432216</v:shape><![endif]--><![if !vml]><img border=0 width=455 height=404
    2344 src="Magnetic-V_files/image051.gif" v:shapes="Picture_x0020_17"><![endif]></span><br>
     2217src="Magnetic-V_files/image027.gif" v:shapes="Picture_x0020_17"><![endif]></span><br>
    23452218Notice that some lines are not indexed; perhaps we need to double one of the
    23462219axes to generate reflections for these. Add “<b style='mso-bidi-font-weight:
     
    23832256
    23842257<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    2385  id="Picture_x0020_14" o:spid="_x0000_i1064" type="#_x0000_t75" style='width:166.5pt;
    2386  height:278.25pt;visibility:visible;mso-wrap-style:square'>
    2387  <v:imagedata src="Magnetic-V_files/image028.png" o:title=""/>
    2388 </v:shape><![endif]--><![if !vml]><img border=0 width=222 height=371
    2389 src="Magnetic-V_files/image052.gif" v:shapes="Picture_x0020_14"><![endif]></span></p>
     2258 id="Picture_x0020_55" o:spid="_x0000_i1055" type="#_x0000_t75" style='width:207.75pt;
     2259 height:225.75pt;visibility:visible;mso-wrap-style:square'>
     2260 <v:imagedata src="Magnetic-V_files/image029.png" o:title=""/>
     2261</v:shape><![endif]--><![if !vml]><img border=0 width=277 height=301
     2262src="Magnetic-V_files/image031.gif" v:shapes="Picture_x0020_55"><![endif]></span></p>
    23902263
    23912264<p class=MsoNormal>To set the propagation vectors, set <b style='mso-bidi-font-weight:
     
    24062279for the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    24072280mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
    2408 minor-latin'>mag atoms test</span></b> and check the last box so we see
    2409 solutions with all magnetic <span class=SpellE>Mn</span> atoms marked as
    2410 “Keep”. Press <b style='mso-bidi-font-weight:normal'><span style='font-family:
    2411 "Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
    2412 minor-latin;mso-bidi-theme-font:minor-latin'>Ok</span></b>; a popup dialog will
    2413 appear reminding you how to cite the Bilbao routine in any paper you write
    2414 using this facility.</p>
     2281minor-latin'>mag atoms test</span></b> and check the last box so we see solutions
     2282with all magnetic <span class=SpellE>Mn</span> atoms marked as “Keep”. Press <b
     2283style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
     2284mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
     2285minor-latin'>Ok</span></b>; a popup dialog will appear reminding you how to
     2286cite the Bilbao routine in any paper you write using this facility.</p>
    24152287
    24162288<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    2417  id="Picture_x0020_16" o:spid="_x0000_i1063" type="#_x0000_t75" style='width:357.75pt;
     2289 id="Picture_x0020_16" o:spid="_x0000_i1054" type="#_x0000_t75" style='width:357.75pt;
    24182290 height:123.75pt;visibility:visible;mso-wrap-style:square'>
    24192291 <v:imagedata src="Magnetic-V_files/image030.png" o:title=""/>
    24202292</v:shape><![endif]--><![if !vml]><img border=0 width=477 height=165
    2421 src="Magnetic-V_files/image053.gif" v:shapes="Picture_x0020_16"><![endif]></span></p>
     2293src="Magnetic-V_files/image032.gif" v:shapes="Picture_x0020_16"><![endif]></span></p>
    24222294
    24232295<p class=MsoNormal>Press <b style='mso-bidi-font-weight:normal'><span
     
    24482320will show the results<br>
    24492321<span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_20"
    2450  o:spid="_x0000_i1062" type="#_x0000_t75" style='width:359.25pt;height:241.5pt;
     2322 o:spid="_x0000_i1053" type="#_x0000_t75" style='width:359.25pt;height:241.5pt;
    24512323 visibility:visible;mso-wrap-style:square'>
    24522324 <v:imagedata src="Magnetic-V_files/image054.png" o:title=""/>
    24532325</v:shape><![endif]--><![if !vml]><img border=0 width=479 height=322
    2454 src="Magnetic-V_files/image055.gif" v:shapes="Picture_x0020_20"><![endif]></span></p>
     2326src="Magnetic-V_files/image033.gif" v:shapes="Picture_x0020_20"><![endif]></span></p>
    24552327
    24562328<p class=MsoNormal>There are a lot of possible solutions; the lowest number of
     
    24592331
    24602332<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    2461  id="Picture_x0020_21" o:spid="_x0000_i1061" type="#_x0000_t75" style='width:168pt;
     2333 id="Picture_x0020_21" o:spid="_x0000_i1052" type="#_x0000_t75" style='width:168pt;
    24622334 height:110.25pt;visibility:visible;mso-wrap-style:square'>
    24632335 <v:imagedata src="Magnetic-V_files/image056.png" o:title=""/>
    24642336</v:shape><![endif]--><![if !vml]><img border=0 width=224 height=147
    2465 src="Magnetic-V_files/image057.gif" v:shapes="Picture_x0020_21"><![endif]></span></p>
     2337src="Magnetic-V_files/image034.gif" v:shapes="Picture_x0020_21"><![endif]></span></p>
    24662338
    24672339<p class=MsoNormal>Set <b style='mso-bidi-font-weight:normal'><span
     
    24762348style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    24772349mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Mn</span></b></span>,
    2478 and press <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    2479 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
    2480 minor-latin'>OK</span></b>. That cleared away a lot of solutions</p>
     2350the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
     2351mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
     2352minor-latin'>all have moment</span></b> box and press <b style='mso-bidi-font-weight:
     2353normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
     2354minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>OK</span></b>.
     2355That cleared away a lot of solutions</p>
    24812356
    24822357<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    2483  id="Picture_x0020_22" o:spid="_x0000_i1060" type="#_x0000_t75" style='width:357.75pt;
     2358 id="Picture_x0020_22" o:spid="_x0000_i1051" type="#_x0000_t75" style='width:357.75pt;
    24842359 height:240pt;visibility:visible;mso-wrap-style:square'>
    24852360 <v:imagedata src="Magnetic-V_files/image058.png" o:title=""/>
    24862361</v:shape><![endif]--><![if !vml]><img border=0 width=477 height=320
    2487 src="Magnetic-V_files/image059.gif" v:shapes="Picture_x0020_22"><![endif]></span></p>
     2362src="Magnetic-V_files/image035.gif" v:shapes="Picture_x0020_22"><![endif]></span></p>
    24882363
    24892364<p class=MsoNormal>In fact there are only 4 left from the initial 184 possible
     
    24912366style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    24922367mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
    2493 minor-latin'>Try</span></b></span> on each, unfortunately there are no
    2494 reflections within our TOF frames that systematically change so we can
    2495 discriminate between them. If you then click on the number in the <span
    2496 class=SpellE><b style='mso-bidi-font-weight:normal'><span style='font-family:
    2497 "Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
    2498 minor-latin;mso-bidi-theme-font:minor-latin'>Uniq</span></b></span> column (<b
    2499 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    2500 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
    2501 minor-latin'>4</span></b> in each case), GSAS-II will show the unique magnetic
    2502 atom positions and their magnetic moment components. For #2 (<span
    2503 class=SpellE>Pbn’a</span>’) we see</p>
     2368minor-latin'>Try</span></b></span> on each, unfortunately there are no reflections
     2369within our TOF frames that systematically change so we can discriminate between
     2370them. If you then click on the number in the <span class=SpellE><b
     2371style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
     2372mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
     2373minor-latin'>Uniq</span></b></span> column (<b style='mso-bidi-font-weight:
     2374normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
     2375minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>4</span></b>
     2376in each case), GSAS-II will show the unique magnetic atom positions and their
     2377magnetic moment components. For #2 (<span class=SpellE>Pbn’a</span>’) we see</p>
    25042378
    25052379<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    2506  id="Picture_x0020_23" o:spid="_x0000_i1059" type="#_x0000_t75" style='width:265.5pt;
     2380 id="Picture_x0020_23" o:spid="_x0000_i1050" type="#_x0000_t75" style='width:265.5pt;
    25072381 height:139.5pt;visibility:visible;mso-wrap-style:square'>
    25082382 <v:imagedata src="Magnetic-V_files/image060.png" o:title=""/>
    25092383</v:shape><![endif]--><![if !vml]><img border=0 width=354 height=186
    2510 src="Magnetic-V_files/image061.gif" v:shapes="Picture_x0020_23"><![endif]></span></p>
     2384src="Magnetic-V_files/image036.gif" v:shapes="Picture_x0020_23"><![endif]></span></p>
    25112385
    25122386<p class=MsoNormal>Press <b style='mso-bidi-font-weight:normal'><span
     
    25162390
    25172391<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    2518  id="Picture_x0020_24" o:spid="_x0000_i1058" type="#_x0000_t75" style='width:269.25pt;
     2392 id="Picture_x0020_24" o:spid="_x0000_i1049" type="#_x0000_t75" style='width:269.25pt;
    25192393 height:139.5pt;visibility:visible;mso-wrap-style:square'>
    25202394 <v:imagedata src="Magnetic-V_files/image062.png" o:title=""/>
    25212395</v:shape><![endif]--><![if !vml]><img border=0 width=359 height=186
    2522 src="Magnetic-V_files/image063.gif" v:shapes="Picture_x0020_24"><![endif]></span></p>
     2396src="Magnetic-V_files/image037.gif" v:shapes="Picture_x0020_24"><![endif]></span></p>
    25232397
    25242398<p class=MsoNormal>Again press <b style='mso-bidi-font-weight:normal'><span
     
    25282402
    25292403<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    2530  id="Picture_x0020_25" o:spid="_x0000_i1057" type="#_x0000_t75" style='width:269.25pt;
     2404 id="Picture_x0020_25" o:spid="_x0000_i1048" type="#_x0000_t75" style='width:269.25pt;
    25312405 height:139.5pt;visibility:visible;mso-wrap-style:square'>
    25322406 <v:imagedata src="Magnetic-V_files/image062.png" o:title=""/>
    25332407</v:shape><![endif]--><![if !vml]><img border=0 width=359 height=186
    2534 src="Magnetic-V_files/image063.gif" v:shapes="Picture_x0020_25"><![endif]></span></p>
     2408src="Magnetic-V_files/image037.gif" v:shapes="Picture_x0020_25"><![endif]></span></p>
    25352409
    25362410<p class=MsoNormal>Press <b style='mso-bidi-font-weight:normal'><span
     
    25402414
    25412415<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    2542  id="Picture_x0020_26" o:spid="_x0000_i1056" type="#_x0000_t75" style='width:265.5pt;
     2416 id="Picture_x0020_26" o:spid="_x0000_i1047" type="#_x0000_t75" style='width:265.5pt;
    25432417 height:139.5pt;visibility:visible;mso-wrap-style:square'>
    25442418 <v:imagedata src="Magnetic-V_files/image064.png" o:title=""/>
    25452419</v:shape><![endif]--><![if !vml]><img border=0 width=354 height=186
    2546 src="Magnetic-V_files/image065.gif" v:shapes="Picture_x0020_26"><![endif]></span>.</p>
     2420src="Magnetic-V_files/image111.gif" v:shapes="Picture_x0020_26"><![endif]></span>.</p>
    25472421
    25482422<p class=MsoNormal>These seem to be in pairs two (#2 &amp; #8) with no <span
    2549 class=SpellE>My</span>, <span class=SpellE>Mz</span> component on one atom and the
    2550 other two (#3 &amp; #4) with no <span class=SpellE>Mx</span> component on one
    2551 atom; the other atoms are in general positions and have all three components
    2552 allowed. One other point for consideration is that the <span class=SpellE>Mn</span>
    2553 oxidation states are in the + 2 to +4 range so the high spin magnetic moments could
    2554 be large (4-5<span style='font-family:Symbol'>m</span><sub>B</sub>). We will
    2555 still have to try each in turn. Before we start we should go to the <b
     2423class=SpellE>My</span>, <span class=SpellE>Mz</span> component on one atom and
     2424the other two (#3 &amp; #4) with no <span class=SpellE>Mx</span> component on
     2425one atom; the other atoms are in general positions and have all three
     2426components allowed. One other point for consideration is that the <span
     2427class=SpellE>Mn</span> oxidation states are in the + 2 to +4 range so the high
     2428spin magnetic moments could be large (4-5<span style='font-family:Symbol'>m</span><sub>B</sub>).
     2429We will still have to try each in turn. Before we start we should go to the <b
    25562430style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    25572431mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
     
    25782452be able to compare them.</p>
    25792453
    2580 <h3 style='margin-left:.5in;text-indent:-.25in;mso-list:l8 level1 lfo12'><![if !supportLists]><span
     2454<h3 style='margin-left:.5in;text-indent:-.25in;mso-list:l5 level1 lfo12'><![if !supportLists]><span
    25812455style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span
    25822456style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Try
     
    25912465phase and do <b style='mso-bidi-font-weight:normal'><span style='font-family:
    25922466"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
    2593 minor-latin;mso-bidi-theme-font:minor-latin'>Compute/Select magnetic phase</span></b>;
    2594 a popup selection will appear</p>
     2467minor-latin;mso-bidi-theme-font:minor-latin'>Compute/Select magnetic/subgroup
     2468phase</span></b>; a popup selection will appear</p>
    25952469
    25962470<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    2597  id="Picture_x0020_40" o:spid="_x0000_i1055" type="#_x0000_t75" style='width:187.5pt;
     2471 id="Picture_x0020_40" o:spid="_x0000_i1046" type="#_x0000_t75" style='width:187.5pt;
    25982472 height:155.25pt;visibility:visible;mso-wrap-style:square'>
    25992473 <v:imagedata src="Magnetic-V_files/image066.png" o:title=""/>
    26002474</v:shape><![endif]--><![if !vml]><img border=0 width=250 height=207
    2601 src="Magnetic-V_files/image067.gif" v:shapes="Picture_x0020_40"><![endif]></span></p>
     2475src="Magnetic-V_files/image112.gif" v:shapes="Picture_x0020_40"><![endif]></span></p>
    26022476
    26032477<p class=MsoNormal>Select the <b style='mso-bidi-font-weight:normal'><span
     
    26102484
    26112485<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    2612  id="Picture_x0020_27" o:spid="_x0000_i1054" type="#_x0000_t75" style='width:265.5pt;
     2486 id="Picture_x0020_27" o:spid="_x0000_i1045" type="#_x0000_t75" style='width:265.5pt;
    26132487 height:139.5pt;visibility:visible;mso-wrap-style:square'>
    26142488 <v:imagedata src="Magnetic-V_files/image068.png" o:title=""/>
    26152489</v:shape><![endif]--><![if !vml]><img border=0 width=354 height=186
    2616 src="Magnetic-V_files/image069.gif" v:shapes="Picture_x0020_27"><![endif]></span></p>
     2490src="Magnetic-V_files/image113.gif" v:shapes="Picture_x0020_27"><![endif]></span></p>
    26172491
    26182492<p class=MsoNormal>Press <span class=GramE><b style='mso-bidi-font-weight:normal'><span
     
    26212495a new project will be created <b style='mso-bidi-font-weight:normal'><span
    26222496style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    2623 mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Mn3O4
    2624 mag_2.gpx</span></b> and you will be at the General tab for the new magnetic
    2625 phase</p>
     2497mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Mn3O4 mag_2.gpx</span></b>
     2498and you will be at the General tab for the new magnetic phase</p>
    26262499
    26272500<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    2628  id="Picture_x0020_28" o:spid="_x0000_i1053" type="#_x0000_t75" style='width:359.25pt;
     2501 id="Picture_x0020_28" o:spid="_x0000_i1044" type="#_x0000_t75" style='width:359.25pt;
    26292502 height:201pt;visibility:visible;mso-wrap-style:square'>
    26302503 <v:imagedata src="Magnetic-V_files/image070.png" o:title=""/>
    26312504</v:shape><![endif]--><![if !vml]><img border=0 width=479 height=268
    2632 src="Magnetic-V_files/image071.gif" v:shapes="Picture_x0020_28"><![endif]></span></p>
     2505src="Magnetic-V_files/image114.gif" v:shapes="Picture_x0020_28"><![endif]></span></p>
    26332506
    26342507<p class=MsoNormal>Select <b style='mso-bidi-font-weight:normal'><span
     
    26462519
    26472520<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    2648  id="Picture_x0020_29" o:spid="_x0000_i1052" type="#_x0000_t75" style='width:5in;
     2521 id="Picture_x0020_29" o:spid="_x0000_i1043" type="#_x0000_t75" style='width:5in;
    26492522 height:111pt;visibility:visible;mso-wrap-style:square'>
    26502523 <v:imagedata src="Magnetic-V_files/image072.png" o:title=""/>
    26512524</v:shape><![endif]--><![if !vml]><img border=0 width=480 height=148
    2652 src="Magnetic-V_files/image073.gif" v:shapes="Picture_x0020_29"><![endif]></span></p>
     2525src="Magnetic-V_files/image115.gif" v:shapes="Picture_x0020_29"><![endif]></span></p>
    26532526
    26542527<p class=MsoNormal>Do <b style='mso-bidi-font-weight:normal'><span
     
    26702543style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    26712544mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Refine unit
    2672 cell</span></b> box for each. Then select <b style='mso-bidi-font-weight:normal'><span
    2673 style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    2674 mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Constraints</span></b>
    2675 (there will be a popup about a conflict; press <b style='mso-bidi-font-weight:
    2676 normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
    2677 minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>OK</span></b>)</p>
    2678 
    2679 <p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    2680  id="Picture_x0020_30" o:spid="_x0000_i1051" type="#_x0000_t75" style='width:360.75pt;
    2681  height:351.75pt;visibility:visible;mso-wrap-style:square'>
    2682  <v:imagedata src="Magnetic-V_files/image074.png" o:title=""/>
    2683 </v:shape><![endif]--><![if !vml]><img border=0 width=481 height=469
    2684 src="Magnetic-V_files/image075.gif" v:shapes="Picture_x0020_30"><![endif]></span></p>
    2685 
    2686 <p class=MsoNormal>The problem here is similar to what we saw in the Magnetic
    2687 Structures-III tutorial. Here we want this constraint to be on the orthorhombic
    2688 lattice parameters; e.g. that b = 2*a (or A0= 4*A1). <b style='mso-bidi-font-weight:
    2689 normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
    2690 minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Delete</span></b>
    2691 the one marked in yellow. Then do <span class=GramE><b style='mso-bidi-font-weight:
    2692 normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
    2693 minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Edit</span></b></span><b
    2694 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    2695 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
    2696 minor-latin'> <span class=SpellE>constr</span>/Add equivalence</span></b>; a
    2697 popup will appear</p>
    2698 
    2699 <p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    2700  id="Picture_x0020_31" o:spid="_x0000_i1050" type="#_x0000_t75" style='width:358.5pt;
    2701  height:229.5pt;visibility:visible;mso-wrap-style:square'>
    2702  <v:imagedata src="Magnetic-V_files/image076.png" o:title=""/>
    2703 </v:shape><![endif]--><![if !vml]><img border=0 width=478 height=306
    2704 src="Magnetic-V_files/image077.gif" v:shapes="Picture_x0020_31"><![endif]></span></p>
    2705 
    2706 <p class=MsoNormal>Select the <b style='mso-bidi-font-weight:normal'><span
    2707 style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    2708 mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>1::A0</span></b>
    2709 line and press <b style='mso-bidi-font-weight:normal'><span style='font-family:
    2710 "Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
    2711 minor-latin;mso-bidi-theme-font:minor-latin'>OK</span></b> a new popup will
    2712 appear. Select <b style='mso-bidi-font-weight:normal'><span style='font-family:
    2713 "Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
    2714 minor-latin;mso-bidi-theme-font:minor-latin'>1::A1</span></b><br>
    2715 <span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_33"
    2716  o:spid="_x0000_i1049" type="#_x0000_t75" style='width:356.25pt;height:208.5pt;
    2717  visibility:visible;mso-wrap-style:square'>
    2718  <v:imagedata src="Magnetic-V_files/image078.png" o:title=""/>
    2719 </v:shape><![endif]--><![if !vml]><img border=0 width=475 height=278
    2720 src="Magnetic-V_files/image079.gif" v:shapes="Picture_x0020_33"><![endif]></span></p>
    2721 
    2722 <p class=MsoNormal><span class=GramE>and</span> press <b style='mso-bidi-font-weight:
    2723 normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
    2724 minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>OK</span></b>.
    2725 A new line will be added to the list of constraints; press <b style='mso-bidi-font-weight:
    2726 normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
    2727 minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Edit</span></b>
    2728 for it and a popup will appear</p>
    2729 
    2730 <p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    2731  id="Picture_x0020_34" o:spid="_x0000_i1048" type="#_x0000_t75" style='width:358.5pt;
    2732  height:116.25pt;visibility:visible;mso-wrap-style:square'>
    2733  <v:imagedata src="Magnetic-V_files/image080.png" o:title=""/>
    2734 </v:shape><![endif]--><![if !vml]><img border=0 width=478 height=155
    2735 src="Magnetic-V_files/image081.gif" v:shapes="Picture_x0020_34"><![endif]></span></p>
    2736 
    2737 <p class=MsoNormal>Since A0 is the reciprocal metric tensor element = a*2 and
    2738 A1 is that = b*2, we want A0 = A1/4. So enter <b style='mso-bidi-font-weight:
    2739 normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
    2740 minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>4</span></b>
    2741 in the box for <b style='mso-bidi-font-weight:normal'><span style='font-family:
    2742 "Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
    2743 minor-latin;mso-bidi-theme-font:minor-latin'>1::A1</span></b> to give</p>
    2744 
    2745 <p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    2746  id="Picture_x0020_55" o:spid="_x0000_i1047" type="#_x0000_t75" style='width:357pt;
    2747  height:115.5pt;visibility:visible;mso-wrap-style:square'>
    2748  <v:imagedata src="Magnetic-V_files/image082.png" o:title=""/>
    2749 </v:shape><![endif]--><![if !vml]><img border=0 width=476 height=154
    2750 src="Magnetic-V_files/image083.gif" v:shapes="Picture_x0020_55"><![endif]></span></p>
    2751 
    2752 <p class=MsoNormal>Press <b style='mso-bidi-font-weight:normal'><span
    2753 style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    2754 mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>OK</span></b>;
    2755 the constraints should read</p>
    2756 
    2757 <p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    2758  id="Picture_x0020_56" o:spid="_x0000_i1046" type="#_x0000_t75" style='width:358.5pt;
    2759  height:242.25pt;visibility:visible;mso-wrap-style:square'>
    2760  <v:imagedata src="Magnetic-V_files/image084.png" o:title=""/>
    2761 </v:shape><![endif]--><![if !vml]><img border=0 width=478 height=323
    2762 src="Magnetic-V_files/image085.gif" v:shapes="Picture_x0020_56"><![endif]></span></p>
    2763 
    2764 <p class=MsoNormal>Now do <b style='mso-bidi-font-weight:normal'><span
     2545cell</span></b> box for each. Now do <b style='mso-bidi-font-weight:normal'><span
    27652546style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    27662547mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Calculate/Refine</span></b>
    2767 until convergence (my <span class=SpellE>wR</span>=16.4% after several
    2768 refinements).</p>
     2548until convergence (my <span class=SpellE>wR</span>=16.4% after several refinements).</p>
    27692549
    27702550<p class=MsoNormal><b style='mso-bidi-font-weight:normal'><span
     
    27742554
    27752555<p class=MsoListParagraph style='mso-margin-top-alt:auto;mso-margin-bottom-alt:
    2776 auto;text-indent:-.25in;mso-outline-level:3;mso-list:l9 level1 lfo13;
     2556auto;mso-add-space:auto;text-indent:-.25in;mso-outline-level:3;mso-list:l6 level1 lfo14;
    27772557display:none'><![if !supportLists]><b><span style='font-size:13.5pt;mso-fareast-font-family:
    27782558"Times New Roman";display:none;mso-hide:all'><span style='mso-list:Ignore'>1.<span
     
    27802560style='font-size:13.5pt;display:none;mso-hide:all'><o:p>&nbsp;</o:p></span></b></p>
    27812561
    2782 <h3 style='margin-left:.5in;text-indent:-.25in;mso-list:l9 level1 lfo13'><![if !supportLists]><span
     2562<h3 style='margin-left:.5in;text-indent:-.25in;mso-list:l6 level1 lfo14'><![if !supportLists]><span
    27832563style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>2.<span
    27842564style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Try
     
    27942574style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    27952575mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Compute/Select
    2796 magnetic phase</span></b>; a popup selection will appear</p>
     2576magnetic/subgroup phase</span></b>; a popup selection will appear</p>
    27972577
    27982578<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    2799  id="Picture_x0020_41" o:spid="_x0000_i1045" type="#_x0000_t75" style='width:187.5pt;
     2579 id="Picture_x0020_41" o:spid="_x0000_i1042" type="#_x0000_t75" style='width:187.5pt;
    28002580 height:155.25pt;visibility:visible;mso-wrap-style:square'>
    28012581 <v:imagedata src="Magnetic-V_files/image066.png" o:title=""/>
    28022582</v:shape><![endif]--><![if !vml]><img border=0 width=250 height=207
    2803 src="Magnetic-V_files/image086.gif" v:shapes="Picture_x0020_41"><![endif]></span><o:p></o:p></p>
     2583src="Magnetic-V_files/image112.gif" v:shapes="Picture_x0020_41"><![endif]></span></p>
    28042584
    28052585<p class=MsoNormal>We’ve done the 1<sup>st</sup> one; now pick the <b
     
    28092589normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
    28102590minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>OK</span></b>.
    2811 A new popup will appear<o:p></o:p></p>
     2591A new popup will appear</p>
    28122592
    28132593<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    2814  id="Picture_x0020_42" o:spid="_x0000_i1044" type="#_x0000_t75" style='width:269.25pt;
     2594 id="Picture_x0020_42" o:spid="_x0000_i1041" type="#_x0000_t75" style='width:269.25pt;
    28152595 height:139.5pt;visibility:visible;mso-wrap-style:square'>
    28162596 <v:imagedata src="Magnetic-V_files/image087.png" o:title=""/>
    28172597</v:shape><![endif]--><![if !vml]><img border=0 width=359 height=186
    2818 src="Magnetic-V_files/image088.gif" v:shapes="Picture_x0020_42"><![endif]></span><o:p></o:p></p>
     2598src="Magnetic-V_files/image116.gif" v:shapes="Picture_x0020_42"><![endif]></span></p>
    28192599
    28202600<p class=MsoNormal>Press <span class=GramE><b style='mso-bidi-font-weight:normal'><span
     
    28232603a new project will be created <b style='mso-bidi-font-weight:normal'><span
    28242604style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    2825 mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Mn3O4 mag_3.gpx</span></b>
    2826 and you will be at the General tab for the new magnetic phase<o:p></o:p></p>
     2605mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Mn3O4
     2606mag_3.gpx</span></b> and you will be at the General tab for the new magnetic
     2607phase</p>
    28272608
    28282609<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    2829  id="Picture_x0020_43" o:spid="_x0000_i1043" type="#_x0000_t75" style='width:366.75pt;
     2610 id="Picture_x0020_43" o:spid="_x0000_i1040" type="#_x0000_t75" style='width:366.75pt;
    28302611 height:207pt;visibility:visible;mso-wrap-style:square'>
    28312612 <v:imagedata src="Magnetic-V_files/image089.png" o:title=""/>
    28322613</v:shape><![endif]--><![if !vml]><img border=0 width=489 height=276
    2833 src="Magnetic-V_files/image090.gif" v:shapes="Picture_x0020_43"><![endif]></span><o:p></o:p></p>
     2614src="Magnetic-V_files/image117.gif" v:shapes="Picture_x0020_43"><![endif]></span></p>
    28342615
    28352616<p class=MsoNormal>Select <b style='mso-bidi-font-weight:normal'><span
     
    28432624style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    28442625mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
    2845 minor-latin'> My <span class=SpellE>Mz</span></span></b> allowed for all 4
    2846 atoms; it should look like<o:p></o:p></p>
     2626minor-latin'> My <span class=SpellE>Mz</span></span></b> allowed for all 4 atoms;
     2627it should look like</p>
    28472628
    28482629<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    2849  id="Picture_x0020_44" o:spid="_x0000_i1042" type="#_x0000_t75" style='width:365.25pt;
     2630 id="Picture_x0020_44" o:spid="_x0000_i1039" type="#_x0000_t75" style='width:365.25pt;
    28502631 height:91.5pt;visibility:visible;mso-wrap-style:square'>
    28512632 <v:imagedata src="Magnetic-V_files/image091.png" o:title=""/>
    28522633</v:shape><![endif]--><![if !vml]><img border=0 width=487 height=122
    2853 src="Magnetic-V_files/image092.gif" v:shapes="Picture_x0020_44"><![endif]></span><o:p></o:p></p>
     2634src="Magnetic-V_files/image118.gif" v:shapes="Picture_x0020_44"><![endif]></span></p>
    28542635
    28552636<p class=MsoNormal>Do <b style='mso-bidi-font-weight:normal'><span
    28562637style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    28572638mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Calculate/Refine</span></b>
    2858 for Scale &amp; Background for 2 data sets (<span class=SpellE>wR</span> = 25.1%).
    2859 Set refine for all <span class=SpellE>Mn</span> atoms to <b style='mso-bidi-font-weight:
    2860 normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
    2861 minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>M</span></b>
    2862 and do <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    2863 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
    2864 minor-latin'>Calculate/Refine</span></b> 2-3 times to convergence (<span
    2865 class=SpellE>wR</span>=20.9%).<o:p></o:p></p>
     2639for Scale &amp; Background for 2 data sets (<span class=SpellE>wR</span> =
     264025.1%). Set refine for all <span class=SpellE>Mn</span> atoms to <b
     2641style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
     2642mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
     2643minor-latin'>M</span></b> and do <b style='mso-bidi-font-weight:normal'><span
     2644style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
     2645mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Calculate/Refine</span></b>
     26462-3 times to convergence (<span class=SpellE>wR</span>=20.9%).</p>
    28662647
    28672648<p class=MsoNormal>Next select the <b style='mso-bidi-font-weight:normal'><span
     
    28712652style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    28722653mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Refine unit
    2873 cell</span></b> box for each. Then select <b style='mso-bidi-font-weight:normal'><span
    2874 style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    2875 mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Constraints</span></b>
    2876 (there will be a popup about a conflict; press <b style='mso-bidi-font-weight:
    2877 normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
    2878 minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>OK</span></b>).</p>
    2879 
    2880 <p class=MsoNormal>Fix the constraints as above: 1) delete the one in error, 2)
    2881 add an equivalence for <b style='mso-bidi-font-weight:normal'><span
    2882 style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    2883 mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>1::A0</span></b>
    2884 = <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    2885 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
    2886 minor-latin'>1::A1</span></b> and 3) edit the constraint so <b
    2887 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    2888 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
    2889 minor-latin'>1::A1 = 0.250*1::A0</span></b> to give</p>
    2890 
    2891 <p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    2892  id="Picture_x0020_57" o:spid="_x0000_i1041" type="#_x0000_t75" style='width:5in;
    2893  height:243pt;visibility:visible;mso-wrap-style:square'>
    2894  <v:imagedata src="Magnetic-V_files/image093.png" o:title=""/>
    2895 </v:shape><![endif]--><![if !vml]><img border=0 width=480 height=324
    2896 src="Magnetic-V_files/image094.gif" v:shapes="Picture_x0020_57"><![endif]></span><o:p></o:p></p>
    2897 
    2898 <p class=MsoNormal>Now do <b style='mso-bidi-font-weight:normal'><span
     2654cell</span></b> box for each. Now do <b style='mso-bidi-font-weight:normal'><span
    28992655style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    29002656mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Calculate/Refine</span></b>
    29012657until convergence (my <span class=SpellE>wR</span>=16.9% after several
    2902 refinements).<o:p></o:p></p>
     2658refinements).</p>
    29032659
    29042660<p class=MsoNormal><b style='mso-bidi-font-weight:normal'><span
    29052661style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    29062662mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Save</span></b>
    2907 the project; we may look at it later for more refinement.<o:p></o:p></p>
    2908 
    2909 <h3 style='margin-left:.5in;text-indent:-.25in;mso-list:l9 level1 lfo13'><![if !supportLists]><span
     2663the project; we may look at it later for more refinement.</p>
     2664
     2665<h3 style='margin-left:.5in;text-indent:-.25in;mso-list:l6 level1 lfo14'><![if !supportLists]><span
    29102666style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>3.<span
    29112667style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Try
    2912 <span class=SpellE>Pb’na</span>’ (#4)<o:p></o:p></h3>
     2668<span class=SpellE>Pb’na</span>’ (#4)</h3>
    29132669
    29142670<p class=MsoNormal>To begin, be sure <b style='mso-bidi-font-weight:normal'><span
     
    29212677style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    29222678mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Compute/Select
    2923 magnetic phase</span></b>; a popup selection will appear<o:p></o:p></p>
     2679magnetic/subgroup phase</span></b>; a popup selection will appear</p>
    29242680
    29252681<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    2926  id="Picture_x0020_46" o:spid="_x0000_i1040" type="#_x0000_t75" style='width:187.5pt;
     2682 id="Picture_x0020_46" o:spid="_x0000_i1038" type="#_x0000_t75" style='width:187.5pt;
    29272683 height:155.25pt;visibility:visible;mso-wrap-style:square'>
    29282684 <v:imagedata src="Magnetic-V_files/image066.png" o:title=""/>
    29292685</v:shape><![endif]--><![if !vml]><img border=0 width=250 height=207
    2930 src="Magnetic-V_files/image086.gif" v:shapes="Picture_x0020_46"><![endif]></span><o:p></o:p></p>
     2686src="Magnetic-V_files/image112.gif" v:shapes="Picture_x0020_46"><![endif]></span></p>
    29312687
    29322688<p class=MsoNormal>We’ve done the 1<sup>st</sup> two; now pick the <b
     
    29362692style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    29372693mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>OK</span></b>.
    2938 A new popup will appear<o:p></o:p></p>
     2694A new popup will appear</p>
    29392695
    29402696<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    2941  id="Picture_x0020_51" o:spid="_x0000_i1039" type="#_x0000_t75" style='width:269.25pt;
     2697 id="Picture_x0020_51" o:spid="_x0000_i1037" type="#_x0000_t75" style='width:269.25pt;
    29422698 height:139.5pt;visibility:visible;mso-wrap-style:square'>
    29432699 <v:imagedata src="Magnetic-V_files/image095.png" o:title=""/>
    29442700</v:shape><![endif]--><![if !vml]><img border=0 width=359 height=186
    2945 src="Magnetic-V_files/image096.gif" v:shapes="Picture_x0020_51"><![endif]></span><o:p></o:p></p>
     2701src="Magnetic-V_files/image119.gif" v:shapes="Picture_x0020_51"><![endif]></span></p>
    29462702
    29472703<p class=MsoNormal>Press <span class=GramE><b style='mso-bidi-font-weight:normal'><span
     
    29502706a new project will be created <b style='mso-bidi-font-weight:normal'><span
    29512707style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    2952 mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Mn3O4 mag_4.gpx</span></b>
    2953 and you will be at the General tab for the new magnetic phase<o:p></o:p></p>
     2708mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Mn3O4
     2709mag_4.gpx</span></b> and you will be at the General tab for the new magnetic
     2710phase</p>
    29542711
    29552712<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    2956  id="Picture_x0020_52" o:spid="_x0000_i1038" type="#_x0000_t75" style='width:358.5pt;
     2713 id="Picture_x0020_52" o:spid="_x0000_i1036" type="#_x0000_t75" style='width:358.5pt;
    29572714 height:206.25pt;visibility:visible;mso-wrap-style:square'>
    29582715 <v:imagedata src="Magnetic-V_files/image097.png" o:title=""/>
    29592716</v:shape><![endif]--><![if !vml]><img border=0 width=478 height=275
    2960 src="Magnetic-V_files/image098.gif" v:shapes="Picture_x0020_52"><![endif]></span><o:p></o:p></p>
     2717src="Magnetic-V_files/image120.gif" v:shapes="Picture_x0020_52"><![endif]></span></p>
    29612718
    29622719<p class=MsoNormal>Select <b style='mso-bidi-font-weight:normal'><span
     
    29712728mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
    29722729minor-latin'> My <span class=SpellE>Mz</span></span></b> allowed for all 4
    2973 atoms; it should look like<o:p></o:p></p>
     2730atoms; it should look like</p>
    29742731
    29752732<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    2976  id="Picture_x0020_53" o:spid="_x0000_i1037" type="#_x0000_t75" style='width:355.5pt;
     2733 id="Picture_x0020_53" o:spid="_x0000_i1035" type="#_x0000_t75" style='width:355.5pt;
    29772734 height:94.5pt;visibility:visible;mso-wrap-style:square'>
    29782735 <v:imagedata src="Magnetic-V_files/image099.png" o:title=""/>
    29792736</v:shape><![endif]--><![if !vml]><img border=0 width=474 height=126
    2980 src="Magnetic-V_files/image100.gif" v:shapes="Picture_x0020_53"><![endif]></span><o:p></o:p></p>
     2737src="Magnetic-V_files/image121.gif" v:shapes="Picture_x0020_53"><![endif]></span></p>
    29812738
    29822739<p class=MsoNormal>Do <b style='mso-bidi-font-weight:normal'><span
    29832740style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    29842741mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Calculate/Refine</span></b>
    2985 for Scale &amp; Background for 2 data sets (<span class=SpellE>wR</span> = 25.9%).
    2986 Set refine for all <span class=SpellE>Mn</span> atoms to <b style='mso-bidi-font-weight:
    2987 normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
    2988 minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>M</span></b>
    2989 and do <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    2990 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
    2991 minor-latin'>Calculate/Refine</span></b> 2-3 times to convergence (<span
    2992 class=SpellE>wR</span>=19.9%).<o:p></o:p></p>
     2742for Scale &amp; Background for 2 data sets (<span class=SpellE>wR</span> =
     274325.9%). Set refine for all <span class=SpellE>Mn</span> atoms to <b
     2744style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
     2745mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
     2746minor-latin'>M</span></b> and do <b style='mso-bidi-font-weight:normal'><span
     2747style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
     2748mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Calculate/Refine</span></b>
     27492-3 times to convergence (<span class=SpellE>wR</span>=19.9%).</p>
    29932750
    29942751<p class=MsoNormal>Next select the <b style='mso-bidi-font-weight:normal'><span
     
    29982755style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    29992756mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Refine unit
    3000 cell</span></b> box for each. Then select <b style='mso-bidi-font-weight:normal'><span
    3001 style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    3002 mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Constraints</span></b>
    3003 (there will be a popup about a conflict; press <b style='mso-bidi-font-weight:
    3004 normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
    3005 minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>OK</span></b>).<o:p></o:p></p>
    3006 
    3007 <p class=MsoNormal>Fix the constraints as above: 1) delete the one in error, 2)
    3008 add an equivalence for <span style='font-family:"Calibri",sans-serif;
    3009 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
    3010 minor-latin'>1::A0 = 1::A1</span> and 3) edit the constraint so <b
    3011 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    3012 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
    3013 minor-latin'>1::A0 = 0.250*1::A1</span></b> to give<o:p></o:p></p>
    3014 
    3015 <p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    3016  id="Picture_x0020_58" o:spid="_x0000_i1036" type="#_x0000_t75" style='width:354pt;
    3017  height:239.25pt;visibility:visible;mso-wrap-style:square'>
    3018  <v:imagedata src="Magnetic-V_files/image101.png" o:title=""/>
    3019 </v:shape><![endif]--><![if !vml]><img border=0 width=472 height=319
    3020 src="Magnetic-V_files/image102.gif" v:shapes="Picture_x0020_58"><![endif]></span><o:p></o:p></p>
    3021 
    3022 <p class=MsoNormal>Now do <b style='mso-bidi-font-weight:normal'><span
     2757cell</span></b> box for each. Now do <b style='mso-bidi-font-weight:normal'><span
    30232758style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    30242759mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Calculate/Refine</span></b>
    30252760until convergence (my <span class=SpellE>wR</span>=15.8% after several
    3026 refinements).<o:p></o:p></p>
     2761refinements).</p>
    30272762
    30282763<p class=MsoNormal><b style='mso-bidi-font-weight:normal'><span
    30292764style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    30302765mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Save</span></b>
    3031 the project; we may look at it later for more refinement.<o:p></o:p></p>
    3032 
    3033 <h3 style='margin-left:.5in;text-indent:-.25in;mso-list:l9 level1 lfo13'><![if !supportLists]><span
     2766the project; we may look at it later for more refinement.</p>
     2767
     2768<h3 style='margin-left:.5in;text-indent:-.25in;mso-list:l6 level1 lfo14'><![if !supportLists]><span
    30342769style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>4.<span
    30352770style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Try
    3036 <span class=SpellE>Pbna</span> (#8)<o:p></o:p></h3>
     2771<span class=SpellE>Pbna</span> (#8)</h3>
    30372772
    30382773<p class=MsoNormal>To begin, be sure <b style='mso-bidi-font-weight:normal'><span
     
    30452780style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    30462781mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Compute/Select
    3047 magnetic phase</span></b>; a popup selection will appear<o:p></o:p></p>
     2782magnetic/subgroup phase</span></b>; a popup selection will appear</p>
    30482783
    30492784<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    3050  id="Picture_x0020_59" o:spid="_x0000_i1035" type="#_x0000_t75" style='width:187.5pt;
     2785 id="Picture_x0020_59" o:spid="_x0000_i1034" type="#_x0000_t75" style='width:187.5pt;
    30512786 height:155.25pt;visibility:visible;mso-wrap-style:square'>
    30522787 <v:imagedata src="Magnetic-V_files/image066.png" o:title=""/>
    30532788</v:shape><![endif]--><![if !vml]><img border=0 width=250 height=207
    3054 src="Magnetic-V_files/image086.gif" v:shapes="Picture_x0020_59"><![endif]></span><o:p></o:p></p>
     2789src="Magnetic-V_files/image122.gif" v:shapes="Picture_x0020_59"><![endif]></span></p>
    30552790
    30562791<p class=MsoNormal>We’ve done the 1<sup>st</sup> three; now pick the <b
     
    30602795normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
    30612796minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>OK</span></b>.
    3062 A new popup will appear<o:p></o:p></p>
     2797A new popup will appear</p>
    30632798
    30642799<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    3065  id="Picture_x0020_64" o:spid="_x0000_i1034" type="#_x0000_t75" style='width:265.5pt;
     2800 id="Picture_x0020_64" o:spid="_x0000_i1033" type="#_x0000_t75" style='width:265.5pt;
    30662801 height:139.5pt;visibility:visible;mso-wrap-style:square'>
    30672802 <v:imagedata src="Magnetic-V_files/image103.png" o:title=""/>
    30682803</v:shape><![endif]--><![if !vml]><img border=0 width=354 height=186
    3069 src="Magnetic-V_files/image104.gif" v:shapes="Picture_x0020_64"><![endif]></span><o:p></o:p></p>
     2804src="Magnetic-V_files/image123.gif" v:shapes="Picture_x0020_64"><![endif]></span></p>
    30702805
    30712806<p class=MsoNormal>Press <span class=GramE><b style='mso-bidi-font-weight:normal'><span
     
    30742809a new project will be created <b style='mso-bidi-font-weight:normal'><span
    30752810style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    3076 mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Mn3O4 mag_4.gpx</span></b>
    3077 and you will be at the General tab for the new magnetic phase<o:p></o:p></p>
     2811mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Mn3O4
     2812mag_4.gpx</span></b> and you will be at the General tab for the new magnetic
     2813phase</p>
    30782814
    30792815<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    3080  id="Picture_x0020_65" o:spid="_x0000_i1033" type="#_x0000_t75" style='width:359.25pt;
     2816 id="Picture_x0020_65" o:spid="_x0000_i1032" type="#_x0000_t75" style='width:359.25pt;
    30812817 height:203.25pt;visibility:visible;mso-wrap-style:square'>
    30822818 <v:imagedata src="Magnetic-V_files/image105.png" o:title=""/>
    30832819</v:shape><![endif]--><![if !vml]><img border=0 width=479 height=271
    3084 src="Magnetic-V_files/image106.gif" v:shapes="Picture_x0020_65"><![endif]></span><o:p></o:p></p>
     2820src="Magnetic-V_files/image124.gif" v:shapes="Picture_x0020_65"><![endif]></span></p>
    30852821
    30862822<p class=MsoNormal>Select <b style='mso-bidi-font-weight:normal'><span
     
    30952831mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
    30962832minor-latin'> My <span class=SpellE>Mz</span></span></b> allowed for all 4
    3097 atoms; it should look like<o:p></o:p></p>
     2833atoms; it should look like</p>
    30982834
    30992835<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    3100  id="Picture_x0020_67" o:spid="_x0000_i1032" type="#_x0000_t75" style='width:356.25pt;
     2836 id="Picture_x0020_67" o:spid="_x0000_i1031" type="#_x0000_t75" style='width:356.25pt;
    31012837 height:90pt;visibility:visible;mso-wrap-style:square'>
    31022838 <v:imagedata src="Magnetic-V_files/image107.png" o:title=""/>
    31032839</v:shape><![endif]--><![if !vml]><img border=0 width=475 height=120
    3104 src="Magnetic-V_files/image108.gif" v:shapes="Picture_x0020_67"><![endif]></span><o:p></o:p></p>
     2840src="Magnetic-V_files/image125.gif" v:shapes="Picture_x0020_67"><![endif]></span></p>
    31052841
    31062842<p class=MsoNormal>Do <b style='mso-bidi-font-weight:normal'><span
    31072843style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    31082844mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Calculate/Refine</span></b>
    3109 for Scale &amp; Background for 2 data sets (<span class=SpellE>wR</span> = 28.8%).
    3110 Set refine for all <span class=SpellE>Mn</span> atoms to <b style='mso-bidi-font-weight:
    3111 normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
    3112 minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>M</span></b>
    3113 and do <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    3114 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
    3115 minor-latin'>Calculate/Refine</span></b> 2-3 times to convergence (<span
    3116 class=SpellE>wR</span>=22.7%).<o:p></o:p></p>
     2845for Scale &amp; Background for 2 data sets (<span class=SpellE>wR</span> =
     284628.8%). Set refine for all <span class=SpellE>Mn</span> atoms to <b
     2847style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
     2848mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
     2849minor-latin'>M</span></b> and do <b style='mso-bidi-font-weight:normal'><span
     2850style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
     2851mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Calculate/Refine</span></b>
     28522-3 times to convergence (<span class=SpellE>wR</span>=22.7%).</p>
    31172853
    31182854<p class=MsoNormal>Next select the <b style='mso-bidi-font-weight:normal'><span
     
    31222858style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    31232859mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Refine unit
    3124 cell</span></b> box for each. Then select <b style='mso-bidi-font-weight:normal'><span
    3125 style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    3126 mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Constraints</span></b>
    3127 (there will be a popup about a conflict; press <b style='mso-bidi-font-weight:
    3128 normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
    3129 minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>OK</span></b>).<o:p></o:p></p>
    3130 
    3131 <p class=MsoNormal>Fix the constraints as above: 1) delete the one in error, 2)
    3132 add an equivalence for <b style='mso-bidi-font-weight:normal'><span
    3133 style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    3134 mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>1::A0 = 1::A1</span></b>
    3135 and 3) edit the constraint so <b style='mso-bidi-font-weight:normal'><span
    3136 style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    3137 mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>1::A0 = 0.250*1::A1</span></b>
    3138 to give<o:p></o:p></p>
    3139 
    3140 <p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    3141  id="Picture_x0020_66" o:spid="_x0000_i1031" type="#_x0000_t75" style='width:357pt;
    3142  height:233.25pt;visibility:visible;mso-wrap-style:square'>
    3143  <v:imagedata src="Magnetic-V_files/image109.png" o:title=""/>
    3144 </v:shape><![endif]--><![if !vml]><img border=0 width=476 height=311
    3145 src="Magnetic-V_files/image110.gif" v:shapes="Picture_x0020_66"><![endif]></span><o:p></o:p></p>
    3146 
    3147 <p class=MsoNormal>Now do <b style='mso-bidi-font-weight:normal'><span
     2860cell</span></b> box for each. Now do <b style='mso-bidi-font-weight:normal'><span
    31482861style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    31492862mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Calculate/Refine</span></b>
    31502863until convergence (my <span class=SpellE>wR</span>=19.4% after several
    3151 refinements).<o:p></o:p></p>
    3152 
    3153 <p class=MsoNormal>Save the project; we may look at it later for more
    3154 refinement.</p>
     2864refinements).</p>
     2865
     2866<p class=MsoNormal>Save the project; we may look at it later for more refinement.</p>
    31552867
    31562868<h3>Review results and complete refinement</h3>
     
    31692881 <v:imagedata src="Magnetic-V_files/image134.png" o:title=""/>
    31702882</v:shape><![endif]--><![if !vml]><img border=0 width=480 height=426
    3171 src="Magnetic-V_files/image135.gif" v:shapes="Picture_x0020_68"><![endif]></span></p>
     2883src="Magnetic-V_files/image126.gif" v:shapes="Picture_x0020_68"><![endif]></span></p>
    31722884
    31732885<p class=MsoNormal>The principal problem seems to be peak positions; the
     
    31792891 <v:imagedata src="Magnetic-V_files/image136.png" o:title=""/>
    31802892</v:shape><![endif]--><![if !vml]><img border=0 width=480 height=126
    3181 src="Magnetic-V_files/image137.gif" v:shapes="Picture_x0020_69"><![endif]></span><o:p></o:p></p>
     2893src="Magnetic-V_files/image127.gif" v:shapes="Picture_x0020_69"><![endif]></span></p>
    31822894
    31832895<p class=MsoNormal>Looking at the magnetic moment components, it appears that <span
     
    32022914 <v:imagedata src="Magnetic-V_files/image138.png" o:title=""/>
    32032915</v:shape><![endif]--><![if !vml]><img border=0 width=672 height=337
    3204 src="Magnetic-V_files/image139.gif" v:shapes="Picture_x0020_70"><![endif]></span></p>
     2916src="Magnetic-V_files/image128.gif" v:shapes="Picture_x0020_70"><![endif]></span></p>
    32052917
    32062918<p class=MsoNormal>Use <span class=SpellE><b style='mso-bidi-font-weight:normal'><span
     
    32112923
    32122924<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    3213  id="Picture_x0020_71" o:spid="_x0000_i1027" type="#_x0000_t75" style='width:444pt;
    3214  height:438pt;visibility:visible;mso-wrap-style:square'>
    3215  <v:imagedata src="Magnetic-V_files/image140.png" o:title=""/>
    3216 </v:shape><![endif]--><![if !vml]><img border=0 width=592 height=584
    3217 src="Magnetic-V_files/image141.gif" v:shapes="Picture_x0020_71"><![endif]></span></p>
     2925 id="Picture_x0020_57" o:spid="_x0000_i1027" type="#_x0000_t75" style='width:471pt;
     2926 height:525.75pt;visibility:visible;mso-wrap-style:square'>
     2927 <v:imagedata src="Magnetic-V_files/image129.png" o:title=""/>
     2928</v:shape><![endif]--><![if !vml]><img border=0 width=628 height=701
     2929src="Magnetic-V_files/image130.gif" v:shapes="Picture_x0020_57"><![endif]></span></p>
    32182930
    32192931<p class=MsoNormal>Do <b style='mso-bidi-font-weight:normal'><span
     
    32582970 <v:imagedata src="Magnetic-V_files/image142.png" o:title=""/>
    32592971</v:shape><![endif]--><![if !vml]><img border=0 width=594 height=447
    3260 src="Magnetic-V_files/image143.gif" v:shapes="Picture_x0020_72"><![endif]></span><br>
     2972src="Magnetic-V_files/image131.gif" v:shapes="Picture_x0020_72"><![endif]></span><br>
    32612973<span class=GramE>and</span> set the refine boxes for <b style='mso-bidi-font-weight:
    32622974normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
     
    32983010 <v:imagedata src="Magnetic-V_files/image144.png" o:title=""/>
    32993011</v:shape><![endif]--><![if !vml]><img border=0 width=482 height=428
    3300 src="Magnetic-V_files/image145.gif" v:shapes="Picture_x0020_73"><![endif]></span></p>
     3012src="Magnetic-V_files/image132.gif" v:shapes="Picture_x0020_73"><![endif]></span></p>
    33013013
    33023014<p class=MsoNormal>I’ve colored the tetrahedral <span class=SpellE>Mn</span>
     
    33103022the popup). Then do <b style='mso-bidi-font-weight:normal'><span
    33113023style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    3312 mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Edit Figure/Atom
    3313 color</span></b>; select the color from the pallet. The tetrahedral ones are
    3314 ordered aligned <span class=SpellE>ferromagnetically</span> along the doubled
    3315 b-axis while the rest are in two intersecting ferromagnetic layers to give an overall
    3316 antiferromagnetic structure. This arrangement is essentially that of Jensen
    3317 &amp; Nielsen but with a properly selected magnetic space group, <span
    3318 class=SpellE>Pb’na</span>’, as a subgroup of I4<sub>1</sub>/<span class=SpellE>amd</span>,
    3319 and associated set of unique magnetic <span class=SpellE>Mn</span> atoms. This
    3320 completes this tutorial, you can save the project if you wish.</p>
     3024mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Edit
     3025Figure/Atom color</span></b>; select the color from the pallet. The tetrahedral
     3026ones are ordered aligned <span class=SpellE>ferromagnetically</span> along the
     3027doubled b-axis while the rest are in two intersecting ferromagnetic layers to
     3028give an overall antiferromagnetic structure. This arrangement is essentially
     3029that of Jensen &amp; Nielsen but with a properly selected magnetic space group,
     3030<span class=SpellE>Pb’na</span>’, as a subgroup of I4<sub>1</sub>/<span
     3031class=SpellE>amd</span>, and associated set of unique magnetic <span
     3032class=SpellE>Mn</span> atoms. This completes this tutorial, you can save the
     3033project if you wish.</p>
    33213034
    33223035</div>
  • Tutorials/Magnetic-V/Magnetic-V_files/filelist.xml

    r3650 r3698  
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  • Tutorials/Magnetic-V/Magnetic-V_files/props107.xml

    r3650 r3698  
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