Changeset 3724 for Tutorials


Ignore:
Timestamp:
Nov 7, 2018 11:00:18 AM (5 years ago)
Author:
vondreele
Message:

update tutorial

Location:
Tutorials/Magnetic-II
Files:
5 added
38 deleted
20 edited

Legend:

Unmodified
Added
Removed

  • Tutorials/Magnetic-II/Magnetic-II.htm

    r3690 r3724  
    2323  <o:Author>vondreele</o:Author>
    2424  <o:LastAuthor>vondreele</o:LastAuthor>
    25   <o:Revision>14</o:Revision>
    26   <o:TotalTime>1622</o:TotalTime>
     25  <o:Revision>15</o:Revision>
     26  <o:TotalTime>1655</o:TotalTime>
    2727  <o:Created>2018-09-19T19:30:00Z</o:Created>
    28   <o:LastSaved>2018-10-22T17:16:00Z</o:LastSaved>
     28  <o:LastSaved>2018-11-07T16:59:00Z</o:LastSaved>
    2929  <o:Pages>1</o:Pages>
    30   <o:Words>2899</o:Words>
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     30  <o:Words>2877</o:Words>
     31  <o:Characters>16403</o:Characters>
    3232  <o:Company>Argonne National Laboratory</o:Company>
    33   <o:Lines>137</o:Lines>
     33  <o:Lines>136</o:Lines>
    3434  <o:Paragraphs>38</o:Paragraphs>
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    … …  
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    … …  
    13151317<p class=MsoNormal>In this tutorials, we continue to show how GSAS-II makes use
    13161318of the Bilbao crystallographic server (<a href="http://www.cryst.ehu.es/">www.cryst.ehu.es/</a>)
    1317 <i style='mso-bidi-font-style:normal'>Magnetic Symmetry and Applications</i>
    1318 routine k-SUBGROUPSMAG (<a
    1319 href="http://iopscience.iop.org/0953-8984/28/28/286001"><span style='font-size:
    1320 10.0pt;font-family:"Arial",sans-serif'>Perez-Mato, JM; <span class=SpellE>Gallego</span>,
    1321 SV; <span class=SpellE>Elcoro</span>, L; <span class=SpellE>Tasci</span>, E and
    1322 <span class=SpellE>Aroyo</span>, MI, <i>J. of Phys.: <span class=SpellE>Condens</span>
    1323 Matter</i> (2016), <b>28</b>:28601</span></a>) to determine magnetic crystal
    1324 structures. If you have not done so already, you may wish to do the Simple
    1325 Magnetic Structures tutorial first as it contains some background information
    1326 that will not be covered here as well as the Magnetic Structures-I tutorial. To
    1327 make this work, your computer must have an internet connection for GSAS-II to
    1328 access this site. (We will supply the project file that results after
    1329 k-SUBGROUPSMAG is called in case you lack internet access)</p>
     1319<i style='mso-bidi-font-style:normal'>Magnetic Symmetry and Applications</i> routine
     1320k-SUBGROUPSMAG (<a href="http://iopscience.iop.org/0953-8984/28/28/286001"><span
     1321style='font-size:10.0pt;font-family:"Arial",sans-serif'>Perez-Mato, JM; <span
     1322class=SpellE>Gallego</span>, SV; <span class=SpellE>Elcoro</span>, L; <span
     1323class=SpellE>Tasci</span>, E and <span class=SpellE>Aroyo</span>, MI, <i>J. of
     1324Phys.: <span class=SpellE>Condens</span> Matter</i> (2016), <b>28</b>:28601</span></a>)
     1325to determine magnetic crystal structures. If you have not done so already, you
     1326may wish to do the Simple Magnetic Structures tutorial first as it contains
     1327some background information that will not be covered here as well as the
     1328Magnetic Structures-I tutorial. To make this work, your computer must have an
     1329internet connection for GSAS-II to access this site. (We will supply the
     1330project file that results after k-SUBGROUPSMAG is called in case you lack
     1331internet access)</p>
    13301332
    13311333<p class=MsoNormal><o:p>&nbsp;</o:p></p>
    … …  
    13601362the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    13611363mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
    1362 minor-latin'>Import/Powder Data/from TOPAS <span class=SpellE>xye</span> or
    1363 Fit2D chi file</span></b> menu item to read the data file into the current
    1364 GSAS-II project. This read option is set to read the <span class=SpellE><b
     1364minor-latin'>Import/Powder Data/from TOPAS <span class=SpellE>xye</span> or Fit2D
     1365chi file</span></b> menu item to read the data file into the current GSAS-II
     1366project. This read option is set to read the <span class=SpellE><b
    13651367style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    13661368mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
    … …  
    14571459 <v:imagedata src="Magnetic-II_files/image001.png" o:title=""/>
    14581460</v:shape><![endif]--><![if !vml]><img border=0 width=453 height=297
    1459 src="Magnetic-II_files/image002.png" v:shapes="Picture_x0020_1"><![endif]></span></p>
     1461src="Magnetic-II_files/image007.png" v:shapes="Picture_x0020_1"><![endif]></span></p>
    14601462
    14611463<p class=MsoNormal style='text-indent:.25in'><span class=GramE>and</span> the
    … …  
    14681470 <v:imagedata src="Magnetic-II_files/image003.png" o:title=""/>
    14691471</v:shape><![endif]--><![if !vml]><img border=0 width=455 height=465
    1470 src="Magnetic-II_files/image004.png" v:shapes="Picture_x0020_2"><![endif]></span></p>
     1472src="Magnetic-II_files/image008.png" v:shapes="Picture_x0020_2"><![endif]></span></p>
    14711473
    14721474<p class=MsoListParagraphCxSpLast style='margin-left:.25in;mso-add-space:auto'>We
    … …  
    15441546 <v:imagedata src="Magnetic-II_files/image005.png" o:title=""/>
    15451547</v:shape><![endif]--><![if !vml]><img border=0 width=457 height=236
    1546 src="Magnetic-II_files/image006.png" v:shapes="Picture_x0020_3"><![endif]></span></p>
     1548src="Magnetic-II_files/image009.png" v:shapes="Picture_x0020_3"><![endif]></span></p>
    15471549
    15481550<p class=MsoNormal><o:p>&nbsp;</o:p></p>
    … …  
    15601562refinement proceeded quickly. The fit is quite poor (<span class=SpellE>wR</span>
    15611563~46%), mostly from bad peak positions. This is a combination of lattice
    1562 parameters being smaller at 150K vs room temperature and sample placement on the
    1563 goniometer. Find the <b style='mso-bidi-font-weight:normal'><span
     1564parameters being smaller at 150K vs room temperature and sample placement on
     1565the goniometer. Find the <b style='mso-bidi-font-weight:normal'><span
    15641566style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    15651567mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Sample
    … …  
    16701672 <v:imagedata src="Magnetic-II_files/image010.png" o:title=""/>
    16711673</v:shape><![endif]--><![if !vml]><img border=0 width=433 height=273
    1672 src="Magnetic-II_files/image022.png" v:shapes="Picture_x0020_4"><![endif]></span><br>
     1674src="Magnetic-II_files/image011.png" v:shapes="Picture_x0020_4"><![endif]></span><br>
    16731675and the plot window will show the powder pattern<br>
    16741676<span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_5"
    … …  
    16771679 <v:imagedata src="Magnetic-II_files/image012.png" o:title=""/>
    16781680</v:shape><![endif]--><![if !vml]><img border=0 width=434 height=444
    1679 src="Magnetic-II_files/image025.png" v:shapes="Picture_x0020_5"><![endif]></span><br>
     1681src="Magnetic-II_files/image013.png" v:shapes="Picture_x0020_5"><![endif]></span><br>
    16801682<span class=GramE>We</span> will use the default limits.</p>
    16811683
    … …  
    17351737 <v:imagedata src="Magnetic-II_files/image014.png" o:title=""/>
    17361738</v:shape><![endif]--><![if !vml]><img border=0 width=457 height=288
    1737 src="Magnetic-II_files/image027.png" v:shapes="Picture_x0020_7"><![endif]></span></p>
     1739src="Magnetic-II_files/image015.png" v:shapes="Picture_x0020_7"><![endif]></span></p>
    17381740
    17391741<h2>Step 3. Check powder pattern indexing</h2>
    … …  
    17561758 <v:imagedata src="Magnetic-II_files/image016.png" o:title=""/>
    17571759</v:shape><![endif]--><![if !vml]><img border=0 width=457 height=157
    1758 src="Magnetic-II_files/image031.png" v:shapes="Picture_x0020_8"><![endif]></span></p>
     1760src="Magnetic-II_files/image017.png" v:shapes="Picture_x0020_8"><![endif]></span></p>
    17591761
    17601762<p class=MsoNormal style='margin-left:.25in'>This can be use lattice parameters
    … …  
    17891791 <v:imagedata src="Magnetic-II_files/image018.png" o:title=""/>
    17901792</v:shape><![endif]--><![if !vml]><img border=0 width=456 height=155
    1791 src="Magnetic-II_files/image032.png" v:shapes="Picture_x0020_9"><![endif]></span></p>
     1793src="Magnetic-II_files/image019.png" v:shapes="Picture_x0020_9"><![endif]></span></p>
    17921794
    17931795<p class=MsoNormal style='margin-left:.25in'><span class=GramE>showing</span>
    … …  
    17981800style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    17991801mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>P 4/m <span
    1800 class=SpellE>m</span> <span class=SpellE>m</span></span></b>; the plot will change
    1801 showing the new lines.</p>
     1802class=SpellE>m</span> <span class=SpellE>m</span></span></b>; the plot will
     1803change showing the new lines.</p>
    18021804
    18031805<p class=MsoNormal style='margin-left:.25in'><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    1804  id="Picture_x0020_10" o:spid="_x0000_i1052" type="#_x0000_t75" style='width:340.5pt;
    1805  height:348.75pt;visibility:visible;mso-wrap-style:square'>
     1806 id="_x0000_i1052" type="#_x0000_t75" style='width:340.5pt;height:348.75pt;
     1807 visibility:visible;mso-wrap-style:square'>
    18061808 <v:imagedata src="Magnetic-II_files/image020.png" o:title=""/>
    18071809</v:shape><![endif]--><![if !vml]><img border=0 width=454 height=465
    1808 src="Magnetic-II_files/image033.png" v:shapes="Picture_x0020_10"><![endif]></span></p>
     1810src="Magnetic-II_files/image021.png" v:shapes="_x0000_i1052"><![endif]></span></p>
    18091811
    18101812<p class=MsoNormal style='margin-left:.25in'>Notice that every peak (apart from
    … …  
    18411843
    18421844<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    1843  id="_x0000_i1051" type="#_x0000_t75" style='width:207.75pt;height:225.75pt;
    1844  visibility:visible;mso-wrap-style:square'>
     1845 id="Picture_x0020_10" o:spid="_x0000_i1051" type="#_x0000_t75" style='width:207.75pt;
     1846 height:225.75pt;visibility:visible;mso-wrap-style:square'>
    18451847 <v:imagedata src="Magnetic-II_files/image034.png" o:title=""/>
    18461848</v:shape><![endif]--><![if !vml]><img border=0 width=277 height=301
    1847 src="Magnetic-II_files/image034.png" v:shapes="_x0000_i1051"><![endif]></span></p>
     1849src="Magnetic-II_files/image034.png" v:shapes="Picture_x0020_10"><![endif]></span></p>
    18481850
    18491851<p class=MsoNormal>These are the controls for running the Bilbao routine. The
    … …  
    18691871 <v:imagedata src="Magnetic-II_files/image023.png" o:title=""/>
    18701872</v:shape><![endif]--><![if !vml]><img border=0 width=477 height=165
    1871 src="Magnetic-II_files/image035.png" v:shapes="Picture_x0020_11"><![endif]></span></p>
     1873src="Magnetic-II_files/image024.png" v:shapes="Picture_x0020_11"><![endif]></span></p>
    18721874
    18731875<p class=MsoNormal>Press <b style='mso-bidi-font-weight:normal'><span
    … …  
    18951897
    18961898<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    1897  id="Picture_x0020_12" o:spid="_x0000_i1049" type="#_x0000_t75" style='width:359.25pt;
    1898  height:319.5pt;visibility:visible;mso-wrap-style:square'>
    1899  <v:imagedata src="Magnetic-II_files/image028.png" o:title=""/>
    1900 </v:shape><![endif]--><![if !vml]><img border=0 width=479 height=426
    1901 src="Magnetic-II_files/image036.png" v:shapes="Picture_x0020_12"><![endif]></span></p>
     1899 id="Picture_x0020_37" o:spid="_x0000_i1049" type="#_x0000_t75" style='width:357.75pt;
     1900 height:312pt;visibility:visible;mso-wrap-style:square'>
     1901 <v:imagedata src="Magnetic-II_files/image026.png" o:title=""/>
     1902</v:shape><![endif]--><![if !vml]><img border=0 width=477 height=416
     1903src="Magnetic-II_files/image030.png" v:shapes="Picture_x0020_37"><![endif]></span></p>
    19021904
    19031905<p class=MsoNormal>The table shows all the magnetic space groups that are
    19041906possible starting with P 4<sub>2</sub>/m n m and zero propagation vector; this
    1905 is noted in the table heading. Notice that it goes all the way to a triclinic P1
    1906 magnetic space group; you probably will never need to go that far to find a
     1907is noted in the table heading. Notice that it goes all the way to a triclinic
     1908P1 magnetic space group; you probably will never need to go that far to find a
    19071909suitable magnetic space group. The ones marked ‘Keep’ have a possibly magnetic
    19081910Cr atom based on the magnetic site symmetries of the transformed atom positions
    … …  
    19101912how many there are). Each entry also shows the transformation matrix in
    19111913symbolic form and the necessary origin shift so that the new structure is
    1912 properly positioned to satisfy the new space group. There are almost 90 entries
    1913 in this table; one of them is the correct one so we have some searching to do.</p>
     1914properly positioned to satisfy the new space group. There are ~90 entries in
     1915this table; one of them is the correct one so we have some searching to do.</p>
    19141916
    19151917<h2>Step 5. Checking indexing</h2>
    … …  
    19211923doesn’t index the peaks (especially the 1<sup>st</sup> one), <span
    19221924class=SpellE>unKeep</span> it and try the next one. Go at least as far as the
    1923 62<sup>th</sup> row which covers the tetragonal and orthorhombic space groups.
     192564<sup>th</sup> row which covers the tetragonal and orthorhombic space groups.
    19241926Alternatively, one could change the filters on the space groups to be <span
    19251927class=SpellE><b style='mso-bidi-font-weight:normal'><span style='font-family:
    19261928"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
    1927 minor-latin;mso-bidi-theme-font:minor-latin'>Keep</span></b>ed</span> by only choosing
    1928 those with just one magnetic Cr (see the <span class=SpellE>Uniq</span> column
    1929 for these). Double click the Keep column heading; a small popup dialog will
    1930 appear</p>
    1931 
    1932 <p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    1933  id="Picture_x0020_41" o:spid="_x0000_i1048" type="#_x0000_t75" style='width:168pt;
    1934  height:110.25pt;visibility:visible;mso-wrap-style:square'>
    1935  <v:imagedata src="Magnetic-II_files/image037.png" o:title=""/>
    1936 </v:shape><![endif]--><![if !vml]><img border=0 width=224 height=147
    1937 src="Magnetic-II_files/image037.png" v:shapes="Picture_x0020_41"><![endif]></span></p>
     1929minor-latin;mso-bidi-theme-font:minor-latin'>Keep</span></b>ed</span> by only
     1930choosing those with just one magnetic Cr (see the <span class=SpellE>Uniq</span>
     1931column for these). Double click the Keep column heading; a small popup dialog
     1932will appear</p>
     1933
     1934<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
     1935 id="Picture_x0020_38" o:spid="_x0000_i1048" type="#_x0000_t75" style='width:188.25pt;
     1936 height:126pt;visibility:visible;mso-wrap-style:square'>
     1937 <v:imagedata src="Magnetic-II_files/image053.png" o:title=""/>
     1938</v:shape><![endif]--><![if !vml]><img border=0 width=251 height=168
     1939src="Magnetic-II_files/image053.png" v:shapes="Picture_x0020_38"><![endif]></span></p>
    19381940
    19391941<p class=MsoNormal>Enter <b style='mso-bidi-font-weight:normal'><span
    … …  
    19491951
    19501952<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    1951  id="_x0000_i1047" type="#_x0000_t75" style='width:358.5pt;height:318.75pt;
     1953 id="_x0000_i1047" type="#_x0000_t75" style='width:374.25pt;height:327pt;
    19521954 visibility:visible;mso-wrap-style:square'>
    1953  <v:imagedata src="Magnetic-II_files/image062.png" o:title=""/>
    1954 </v:shape><![endif]--><![if !vml]><img border=0 width=478 height=425
    1955 src="Magnetic-II_files/image038.png" v:shapes="_x0000_i1047"><![endif]></span></p>
     1955 <v:imagedata src="Magnetic-II_files/image061.png" o:title=""/>
     1956</v:shape><![endif]--><![if !vml]><img border=0 width=499 height=436
     1957src="Magnetic-II_files/image063.png" v:shapes="_x0000_i1047"><![endif]></span></p>
    19561958
    19571959<p class=MsoNormal>Now do the <b style='mso-bidi-font-weight:normal'><span
    … …  
    19611963class=SpellE>Uniq</span> are marked Keep.</p>
    19621964
    1963 <p class=MsoNormal>There are no tetragonal ones and only 4 orthorhombic ones.
    1964 Most likely, the correct one will have only one Cr atom position with m<sub>x</sub>
    1965 and/or m<sub>y</sub> moments allowed; no solutions with just <span
    1966 class=SpellE>m<sub>z</sub></span> are permitted because the 001 reflection is
    1967 strong. To find the correct one we have to try to create magnetic phases for
    1968 each examining the Cr atom moments with this criteria.</p>
     1965<p class=MsoNormal>There are no tetragonal ones and only 4 orthorhombic ones
     1966that index the pattern. Most likely, the correct one will have only one Cr atom
     1967position with m<sub>x</sub> and/or m<sub>y</sub> moments allowed; no solutions
     1968with just <span class=SpellE>m<sub>z</sub></span> are permitted because the 001
     1969reflection is strong. To find the correct one we have to try to create magnetic
     1970phases for each examining the Cr atom moments with this criteria.</p>
    19691971
    19701972<h2>Step 6. Select 1<sup>st</sup> magnetic structure</h2>
    … …  
    19811983 <v:imagedata src="Magnetic-II_files/image029.png" o:title=""/>
    19821984</v:shape><![endif]--><![if !vml]><img border=0 width=477 height=302
    1983 src="Magnetic-II_files/image039.png" v:shapes="Picture_x0020_15"><![endif]></span></p>
     1985src="Magnetic-II_files/image064.png" v:shapes="Picture_x0020_15"><![endif]></span></p>
    19841986
    19851987<p class=MsoNormal>Do <b style='mso-bidi-font-weight:normal'><span
    … …  
    20142016style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    20152017mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
    2016 minor-latin'>Yes</span></b>. The project will be saved first, then a file
    2017 dialog box will appear offering a project name for this magnetic structure. It
    2018 is named with the number from the space group list; press <b style='mso-bidi-font-weight:
     2018minor-latin'>Yes</span></b>. The project will be saved first, then a file dialog
     2019box will appear offering a project name for this magnetic structure. It is
     2020named with the number from the space group list; press <b style='mso-bidi-font-weight:
    20192021normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
    20202022minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Save.</span></b>
    … …  
    20272029 <v:imagedata src="Magnetic-II_files/image043.png" o:title=""/>
    20282030</v:shape><![endif]--><![if !vml]><img border=0 width=483 height=305
    2029 src="Magnetic-II_files/image040.png" v:shapes="Picture_x0020_18"><![endif]></span></p>
     2031src="Magnetic-II_files/image067.png" v:shapes="Picture_x0020_18"><![endif]></span></p>
    20302032
    20312033<p class=MsoNormal>Now select the Atoms tab for the magnetic phase</p>
    … …  
    20362038 <v:imagedata src="Magnetic-II_files/image045.png" o:title=""/>
    20372039</v:shape><![endif]--><![if !vml]><img border=0 width=483 height=100
    2038 src="Magnetic-II_files/image041.png" v:shapes="Picture_x0020_19"><![endif]></span></p>
     2040src="Magnetic-II_files/image068.png" v:shapes="Picture_x0020_19"><![endif]></span></p>
    20392041
    20402042<p class=MsoNormal>You’ll see that both <span class=SpellE><b style='mso-bidi-font-weight:
    … …  
    20712073 <v:imagedata src="Magnetic-II_files/image047.png" o:title=""/>
    20722074</v:shape><![endif]--><![if !vml]><img border=0 width=484 height=99
    2073 src="Magnetic-II_files/image042.png" v:shapes="Picture_x0020_20"><![endif]></span></p>
     2075src="Magnetic-II_files/image070.png" v:shapes="Picture_x0020_20"><![endif]></span></p>
    20742076
    20752077<p class=MsoNormal>Select the one atom and do <span class=GramE><b
    … …  
    20872089 <v:imagedata src="Magnetic-II_files/image049.png" o:title=""/>
    20882090</v:shape><![endif]--><![if !vml]><img border=0 width=480 height=491
    2089 src="Magnetic-II_files/image044.png" v:shapes="Picture_x0020_21"><![endif]></span></p>
     2091src="Magnetic-II_files/image072.png" v:shapes="Picture_x0020_21"><![endif]></span></p>
    20902092
    20912093<p class=MsoNormal>This is an antiferromagnetic structure. Now select the Atoms
    … …  
    21072109 <v:imagedata src="Magnetic-II_files/image051.png" o:title=""/>
    21082110</v:shape><![endif]--><![if !vml]><img border=0 width=480 height=491
    2109 src="Magnetic-II_files/image046.png" v:shapes="Picture_x0020_22"><![endif]></span></p>
     2111src="Magnetic-II_files/image074.png" v:shapes="Picture_x0020_22"><![endif]></span></p>
    21102112
    21112113<p class=MsoNormal><span class=GramE>which</span> is now a ferromagnetic
    … …  
    21362138 <v:imagedata src="Magnetic-II_files/image048.png" o:title=""/>
    21372139</v:shape><![endif]--><![if !vml]><img border=0 width=482 height=262
    2138 src="Magnetic-II_files/image050.png" v:shapes="Picture_x0020_42"><![endif]></span></p>
     2140src="Magnetic-II_files/image076.png" v:shapes="Picture_x0020_42"><![endif]></span></p>
    21392141
    21402142<p class=MsoNormal>Do <b style='mso-bidi-font-weight:normal'><span
    … …  
    21572159<h2>Step 7. Select 2nd magnetic structure</h2>
    21582160
    2159 <p class=MsoNormal>To continue the selection process, we need to use the saved project
    2160 used for the first selection because it contains the table of possible magnetic
    2161 space groups generated by k-SUBGROUPSMAG. Do <b style='mso-bidi-font-weight:
     2161<p class=MsoNormal>To continue the selection process, we need to use the saved
     2162project used for the first selection because it contains the table of possible
     2163magnetic space groups generated by k-SUBGROUPSMAG. Do <b style='mso-bidi-font-weight:
    21622164normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
    21632165minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Open
    … …  
    21762178 <v:imagedata src="Magnetic-II_files/image055.png" o:title=""/>
    21772179</v:shape><![endif]--><![if !vml]><img border=0 width=478 height=253
    2178 src="Magnetic-II_files/image052.png" v:shapes="Picture_x0020_24"><![endif]></span></p>
     2180src="Magnetic-II_files/image083.png" v:shapes="Picture_x0020_24"><![endif]></span></p>
    21792181
    21802182<p class=MsoNormal>Do <b style='mso-bidi-font-weight:normal'><span
    … …  
    22212223 <v:imagedata src="Magnetic-II_files/image059.png" o:title=""/>
    22222224</v:shape><![endif]--><![if !vml]><img border=0 width=481 height=257
    2223 src="Magnetic-II_files/image054.png" v:shapes="Picture_x0020_27"><![endif]></span></p>
     2225src="Magnetic-II_files/image085.png" v:shapes="Picture_x0020_27"><![endif]></span></p>
    22242226
    22252227<p class=MsoNormal>Select the <b style='mso-bidi-font-weight:normal'><span
    … …  
    22332235 <v:imagedata src="Magnetic-II_files/image069.png" o:title=""/>
    22342236</v:shape><![endif]--><![if !vml]><img border=0 width=481 height=96
    2235 src="Magnetic-II_files/image056.png" v:shapes="Picture_x0020_28"><![endif]></span></p>
     2237src="Magnetic-II_files/image087.png" v:shapes="Picture_x0020_28"><![endif]></span></p>
    22362238
    22372239<p class=MsoNormal>Again <span class=SpellE>Mx</span> &amp; <span class=GramE>My
    … …  
    22602262 <v:imagedata src="Magnetic-II_files/image071.png" o:title=""/>
    22612263</v:shape><![endif]--><![if !vml]><img border=0 width=483 height=494
    2262 src="Magnetic-II_files/image057.png" v:shapes="Picture_x0020_29"><![endif]></span></p>
     2264src="Magnetic-II_files/image088.png" v:shapes="Picture_x0020_29"><![endif]></span></p>
    22632265
    22642266<p class=MsoNormal><span class=GramE>which</span> is an antiferromagnetic
    … …  
    22802282 <v:imagedata src="Magnetic-II_files/image073.png" o:title=""/>
    22812283</v:shape><![endif]--><![if !vml]><img border=0 width=481 height=493
    2282 src="Magnetic-II_files/image060.png" v:shapes="Picture_x0020_30"><![endif]></span></p>
     2284src="Magnetic-II_files/image089.png" v:shapes="Picture_x0020_30"><![endif]></span></p>
    22832285
    22842286<p class=MsoNormal><span class=GramE>which</span> is yet another
    … …  
    23242326 <v:imagedata src="Magnetic-II_files/image075.png" o:title=""/>
    23252327</v:shape><![endif]--><![if !vml]><img border=0 width=478 height=489
    2326 src="Magnetic-II_files/image077.png" v:shapes="Picture_x0020_31"><![endif]></span></p>
     2328src="Magnetic-II_files/image090.png" v:shapes="Picture_x0020_31"><![endif]></span></p>
    23272329
    23282330<p class=MsoNormal>Moreover, the 001 magnetic reflection has considerable
    … …  
    23402342
    23412343<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    2342  id="Picture_x0020_32" o:spid="_x0000_i1029" type="#_x0000_t75" style='width:365.25pt;
    2343  height:71.25pt;visibility:visible;mso-wrap-style:square'>
     2344 id="Picture_x0020_32" o:spid="_x0000_i1029" type="#_x0000_t75" style='width:5in;
     2345 height:70.5pt;visibility:visible;mso-wrap-style:square'>
    23442346 <v:imagedata src="Magnetic-II_files/image081.png" o:title=""/>
    2345 </v:shape><![endif]--><![if !vml]><img border=0 width=487 height=95
    2346 src="Magnetic-II_files/image078.png" v:shapes="Picture_x0020_32"><![endif]></span></p>
     2347</v:shape><![endif]--><![if !vml]><img border=0 width=480 height=94
     2348src="Magnetic-II_files/image092.png" v:shapes="Picture_x0020_32"><![endif]></span></p>
    23472349
    23482350<p class=MsoNormal>Set <span class=SpellE><b style='mso-bidi-font-weight:normal'><span
    … …  
    23632365
    23642366<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    2365  id="Picture_x0020_43" o:spid="_x0000_i1028" type="#_x0000_t75" style='width:368.25pt;
    2366  height:171pt;visibility:visible;mso-wrap-style:square'>
    2367  <v:imagedata src="Magnetic-II_files/image079.png" o:title=""/>
    2368 </v:shape><![endif]--><![if !vml]><img border=0 width=491 height=228
    2369 src="Magnetic-II_files/image080.png" v:shapes="Picture_x0020_43"><![endif]></span></p>
     2367 id="_x0000_i1028" type="#_x0000_t75" style='width:359.25pt;height:152.25pt;
     2368 visibility:visible;mso-wrap-style:square'>
     2369 <v:imagedata src="Magnetic-II_files/image094.png" o:title=""/>
     2370</v:shape><![endif]--><![if !vml]><img border=0 width=479 height=203
     2371src="Magnetic-II_files/image096.png" v:shapes="_x0000_i1028"><![endif]></span></p>
    23702372
    23712373<p class=MsoNormal>Notice the two constraints which ties the two normally
    … …  
    23802382
    23812383<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    2382  id="Picture_x0020_38" o:spid="_x0000_i1027" type="#_x0000_t75" style='width:358.5pt;
    2383  height:186.75pt;visibility:visible;mso-wrap-style:square'>
    2384  <v:imagedata src="Magnetic-II_files/image091.png" o:title=""/>
    2385 </v:shape><![endif]--><![if !vml]><img border=0 width=478 height=249
    2386 src="Magnetic-II_files/image082.png" v:shapes="Picture_x0020_38"><![endif]></span></p>
     2384 id="Picture_x0020_41" o:spid="_x0000_i1027" type="#_x0000_t75" style='width:358.5pt;
     2385 height:152.25pt;visibility:visible;mso-wrap-style:square'>
     2386 <v:imagedata src="Magnetic-II_files/image097.png" o:title=""/>
     2387</v:shape><![endif]--><![if !vml]><img border=0 width=478 height=203
     2388src="Magnetic-II_files/image098.png" v:shapes="Picture_x0020_41"><![endif]></span></p>
    23872389
    23882390<p class=MsoNormal>Now do <b style='mso-bidi-font-weight:normal'><span
    … …  
    24012403 <v:imagedata src="Magnetic-II_files/image093.png" o:title=""/>
    24022404</v:shape><![endif]--><![if !vml]><img border=0 width=478 height=492
    2403 src="Magnetic-II_files/image084.png" v:shapes="Picture_x0020_39"><![endif]></span></p>
     2405src="Magnetic-II_files/image099.png" v:shapes="Picture_x0020_39"><![endif]></span></p>
    24042406
    24052407<p class=MsoNormal>The remaining misfits are from some contaminating phase(s)
    … …  
    24242426 <v:imagedata src="Magnetic-II_files/image095.png" o:title=""/>
    24252427</v:shape><![endif]--><![if !vml]><img border=0 width=480 height=494
    2426 src="Magnetic-II_files/image086.png" v:shapes="Picture_x0020_40"><![endif]></span></p>
     2428src="Magnetic-II_files/image100.png" v:shapes="Picture_x0020_40"><![endif]></span></p>
    24272429
    24282430<p class=MsoNormal>The Cr magnetic moment (m<sub>y</sub>) = 2.35(2) shown in <b
    … …  
    24342436presented here gives the proper subgroup needed for this description, <span
    24352437class=SpellE>Pnnm</span>, along with the transformation (<span class=SpellE>a<span
    2436 class=GramE>,b,c</span></span>)+0,0,0. In the present description, our
    2437 constraints force the orthorhombic magnetic structure to have the same metrics
    2438 as a tetragonal description of the chemical cell. This concludes this tutorial;
    2439 you may wish to save the project.</p>
     2438class=GramE>,b,c</span></span>)+0,0,0. This concludes this tutorial; you may
     2439wish to save the project.</p>
    24402440
    24412441</div>

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