Changeset 3690
- Timestamp:
- Oct 22, 2018 12:18:32 PM (5 years ago)
- Location:
- Tutorials/Magnetic-II
- Files:
-
- 59 added
- 2 edited
Legend:
- Unmodified
- Added
- Removed
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Tutorials/Magnetic-II/Magnetic-II.htm
r3640 r3690 23 23 <o:Author>vondreele</o:Author> 24 24 <o:LastAuthor>vondreele</o:LastAuthor> 25 <o:Revision>1 3</o:Revision>26 <o:TotalTime>1 525</o:TotalTime>25 <o:Revision>14</o:Revision> 26 <o:TotalTime>1622</o:TotalTime> 27 27 <o:Created>2018-09-19T19:30:00Z</o:Created> 28 <o:LastSaved>2018-10- 03T19:08:00Z</o:LastSaved>28 <o:LastSaved>2018-10-22T17:16:00Z</o:LastSaved> 29 29 <o:Pages>1</o:Pages> 30 <o:Words> 3001</o:Words>31 <o:Characters>1 7111</o:Characters>30 <o:Words>2899</o:Words> 31 <o:Characters>16525</o:Characters> 32 32 <o:Company>Argonne National Laboratory</o:Company> 33 <o:Lines>1 42</o:Lines>34 <o:Paragraphs> 40</o:Paragraphs>35 <o:CharactersWithSpaces> 20072</o:CharactersWithSpaces>33 <o:Lines>137</o:Lines> 34 <o:Paragraphs>38</o:Paragraphs> 35 <o:CharactersWithSpaces>19386</o:CharactersWithSpaces> 36 36 <o:Version>16.00</o:Version> 37 37 </o:DocumentProperties> … … 1315 1315 <p class=MsoNormal>In this tutorials, we continue to show how GSAS-II makes use 1316 1316 of 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> routine1318 k-SUBGROUPSMAG (<a href="http://iopscience.iop.org/0953-8984/28/28/286001"><span 1319 style='font-size:10.0pt;font-family:"Arial",sans-serif'>Perez-Mato, JM; <span 1320 class=SpellE>Gallego</span>, SV; <span class=SpellE>Elcoro</span>, L; <span 1321 class=SpellE>Tasci</span>, E and <span class=SpellE>Aroyo</span>, MI, <i>J. of 1322 Phys.: <span class=SpellE>Condens</span> Matter</i> (2016), <b>28</b>:28601</span></a>) 1323 to determine magnetic crystal structures. If you have not done so already, you 1324 may wish to do the Simple Magnetic Structures tutorial first as it contains 1325 some background information that will not be covered here as well as the 1326 Magnetic Structures-I tutorial. To make this work, your computer must have an 1327 internet connection for GSAS-II to access this site. (We will supply the 1328 project file that results after k-SUBGROUPSMAG is called in case you lack 1329 internet access)</p>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> 1330 1330 1331 1331 <p class=MsoNormal><o:p> </o:p></p> … … 1453 1453 <v:path o:extrusionok="f" gradientshapeok="t" o:connecttype="rect"/> 1454 1454 <o:lock v:ext="edit" aspectratio="t"/> 1455 </v:shapetype><v:shape id="Picture_x0020_1" o:spid="_x0000_i106 3" type="#_x0000_t75"1455 </v:shapetype><v:shape id="Picture_x0020_1" o:spid="_x0000_i1060" type="#_x0000_t75" 1456 1456 style='width:339.75pt;height:222.75pt;visibility:visible;mso-wrap-style:square'> 1457 1457 <v:imagedata src="Magnetic-II_files/image001.png" o:title=""/> 1458 1458 </v:shape><![endif]--><![if !vml]><img border=0 width=453 height=297 1459 src="Magnetic-II_files/image00 7.png" v:shapes="Picture_x0020_1"><![endif]></span></p>1459 src="Magnetic-II_files/image002.png" v:shapes="Picture_x0020_1"><![endif]></span></p> 1460 1460 1461 1461 <p class=MsoNormal style='text-indent:.25in'><span class=GramE>and</span> the … … 1464 1464 <p class=MsoListParagraphCxSpFirst style='margin-left:.25in;mso-add-space:auto'><span 1465 1465 style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_2" 1466 o:spid="_x0000_i10 62" type="#_x0000_t75" style='width:341.25pt;height:348.75pt;1466 o:spid="_x0000_i1059" type="#_x0000_t75" style='width:341.25pt;height:348.75pt; 1467 1467 visibility:visible;mso-wrap-style:square'> 1468 1468 <v:imagedata src="Magnetic-II_files/image003.png" o:title=""/> 1469 1469 </v:shape><![endif]--><![if !vml]><img border=0 width=455 height=465 1470 src="Magnetic-II_files/image00 8.png" v:shapes="Picture_x0020_2"><![endif]></span></p>1470 src="Magnetic-II_files/image004.png" v:shapes="Picture_x0020_2"><![endif]></span></p> 1471 1471 1472 1472 <p class=MsoListParagraphCxSpLast style='margin-left:.25in;mso-add-space:auto'>We … … 1522 1522 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font: 1523 1523 minor-latin'>Yes</span></b></span> button to proceed. You will get the 1524 opportunity to change the phase name next (I took out the spaces!); press <b1524 opportunity to change the phase name next (I changed it to Cr2WO6!); press <b 1525 1525 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif; 1526 1526 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font: … … 1540 1540 minor-latin'>OK</span></b>. The General tab for the phase is shown next<br> 1541 1541 <span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_3" 1542 o:spid="_x0000_i10 61" type="#_x0000_t75" style='width:342.75pt;height:177pt;1542 o:spid="_x0000_i1058" type="#_x0000_t75" style='width:342.75pt;height:177pt; 1543 1543 visibility:visible;mso-wrap-style:square'> 1544 1544 <v:imagedata src="Magnetic-II_files/image005.png" o:title=""/> 1545 1545 </v:shape><![endif]--><![if !vml]><img border=0 width=457 height=236 1546 src="Magnetic-II_files/image00 9.png" v:shapes="Picture_x0020_3"><![endif]></span></p>1546 src="Magnetic-II_files/image006.png" v:shapes="Picture_x0020_3"><![endif]></span></p> 1547 1547 1548 1548 <p class=MsoNormal><o:p> </o:p></p> … … 1560 1560 refinement proceeded quickly. The fit is quite poor (<span class=SpellE>wR</span> 1561 1561 ~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 1563 thegoniometer. Find the <b style='mso-bidi-font-weight:normal'><span1562 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 1564 1564 style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin; 1565 1565 mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Sample … … 1666 1666 minor-latin'>GSAS-II data tree</span></b> window will have several entries<br> 1667 1667 <span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_4" 1668 o:spid="_x0000_i10 60" type="#_x0000_t75" style='width:324.75pt;height:204.75pt;1668 o:spid="_x0000_i1057" type="#_x0000_t75" style='width:324.75pt;height:204.75pt; 1669 1669 visibility:visible;mso-wrap-style:square'> 1670 1670 <v:imagedata src="Magnetic-II_files/image010.png" o:title=""/> 1671 1671 </v:shape><![endif]--><![if !vml]><img border=0 width=433 height=273 1672 src="Magnetic-II_files/image0 11.png" v:shapes="Picture_x0020_4"><![endif]></span><br>1672 src="Magnetic-II_files/image022.png" v:shapes="Picture_x0020_4"><![endif]></span><br> 1673 1673 and the plot window will show the powder pattern<br> 1674 1674 <span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_5" 1675 o:spid="_x0000_i105 9" type="#_x0000_t75" style='width:325.5pt;height:333pt;1675 o:spid="_x0000_i1056" type="#_x0000_t75" style='width:325.5pt;height:333pt; 1676 1676 visibility:visible;mso-wrap-style:square'> 1677 1677 <v:imagedata src="Magnetic-II_files/image012.png" o:title=""/> 1678 1678 </v:shape><![endif]--><![if !vml]><img border=0 width=434 height=444 1679 src="Magnetic-II_files/image0 13.png" v:shapes="Picture_x0020_5"><![endif]></span><br>1679 src="Magnetic-II_files/image025.png" v:shapes="Picture_x0020_5"><![endif]></span><br> 1680 1680 <span class=GramE>We</span> will use the default limits.</p> 1681 1681 … … 1731 1731 The General tab for the phase is shown next<br> 1732 1732 <span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_7" 1733 o:spid="_x0000_i105 8" type="#_x0000_t75" style='width:342.75pt;height:3in;1733 o:spid="_x0000_i1055" type="#_x0000_t75" style='width:342.75pt;height:3in; 1734 1734 visibility:visible;mso-wrap-style:square'> 1735 1735 <v:imagedata src="Magnetic-II_files/image014.png" o:title=""/> 1736 1736 </v:shape><![endif]--><![if !vml]><img border=0 width=457 height=288 1737 src="Magnetic-II_files/image0 15.png" v:shapes="Picture_x0020_7"><![endif]></span></p>1737 src="Magnetic-II_files/image027.png" v:shapes="Picture_x0020_7"><![endif]></span></p> 1738 1738 1739 1739 <h2>Step 3. Check powder pattern indexing</h2> … … 1752 1752 histogram (begins with PWDR); the Indexing controls will be shown<br> 1753 1753 <span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_8" 1754 o:spid="_x0000_i105 7" type="#_x0000_t75" style='width:342.75pt;height:117.75pt;1754 o:spid="_x0000_i1054" type="#_x0000_t75" style='width:342.75pt;height:117.75pt; 1755 1755 visibility:visible;mso-wrap-style:square'> 1756 1756 <v:imagedata src="Magnetic-II_files/image016.png" o:title=""/> 1757 1757 </v:shape><![endif]--><![if !vml]><img border=0 width=457 height=157 1758 src="Magnetic-II_files/image0 17.png" v:shapes="Picture_x0020_8"><![endif]></span></p>1758 src="Magnetic-II_files/image031.png" v:shapes="Picture_x0020_8"><![endif]></span></p> 1759 1759 1760 1760 <p class=MsoNormal style='margin-left:.25in'>This can be use lattice parameters … … 1785 1785 and the Indexing controls will be change<br> 1786 1786 <span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_9" 1787 o:spid="_x0000_i105 6" type="#_x0000_t75" style='width:342pt;height:116.25pt;1787 o:spid="_x0000_i1053" type="#_x0000_t75" style='width:342pt;height:116.25pt; 1788 1788 visibility:visible;mso-wrap-style:square'> 1789 1789 <v:imagedata src="Magnetic-II_files/image018.png" o:title=""/> 1790 1790 </v:shape><![endif]--><![if !vml]><img border=0 width=456 height=155 1791 src="Magnetic-II_files/image0 19.png" v:shapes="Picture_x0020_9"><![endif]></span></p>1791 src="Magnetic-II_files/image032.png" v:shapes="Picture_x0020_9"><![endif]></span></p> 1792 1792 1793 1793 <p class=MsoNormal style='margin-left:.25in'><span class=GramE>showing</span> … … 1798 1798 style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin; 1799 1799 mso-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 1801 changeshowing the new lines.</p>1800 class=SpellE>m</span> <span class=SpellE>m</span></span></b>; the plot will change 1801 showing the new lines.</p> 1802 1802 1803 1803 <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_i105 5" type="#_x0000_t75" style='width:340.5pt;1804 id="Picture_x0020_10" o:spid="_x0000_i1052" type="#_x0000_t75" style='width:340.5pt; 1805 1805 height:348.75pt;visibility:visible;mso-wrap-style:square'> 1806 1806 <v:imagedata src="Magnetic-II_files/image020.png" o:title=""/> 1807 1807 </v:shape><![endif]--><![if !vml]><img border=0 width=454 height=465 1808 src="Magnetic-II_files/image0 21.png" v:shapes="Picture_x0020_10"><![endif]></span></p>1808 src="Magnetic-II_files/image033.png" v:shapes="Picture_x0020_10"><![endif]></span></p> 1809 1809 1810 1810 <p class=MsoNormal style='margin-left:.25in'>Notice that every peak (apart from … … 1833 1833 <h2>Step 4. Run k-SUBGROUPSMAG</h2> 1834 1834 1835 <p class=MsoNormal>In this next step, you will be accessing the Bilbao crystallographic 1836 server so you must be connected to the internet. In the Cell Index/Refine menu 1837 select <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif; 1838 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font: 1839 minor-latin'>Run k-SUBGROUPSMAG</span></b>; a small popup dialog will appear</p> 1840 1841 <p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape 1842 id="_x0000_i1054" type="#_x0000_t75" style='width:182.25pt;height:299.25pt; 1835 <p class=MsoNormal>In this next step, you will be accessing the Bilbao 1836 crystallographic server so you must be connected to the internet. In the Cell 1837 Index/Refine menu select <b style='mso-bidi-font-weight:normal'><span 1838 style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin; 1839 mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Run 1840 k-SUBGROUPSMAG</span></b>; a small popup dialog will appear</p> 1841 1842 <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; 1843 1844 visibility:visible;mso-wrap-style:square'> 1844 <v:imagedata src="Magnetic-II_files/image0 24.png" o:title=""/>1845 </v:shape><![endif]--><![if !vml]><img border=0 width=2 43 height=3991846 src="Magnetic-II_files/image0 24.png" v:shapes="_x0000_i1054"><![endif]></span></p>1845 <v:imagedata src="Magnetic-II_files/image034.png" o:title=""/> 1846 </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> 1847 1848 1848 1849 <p class=MsoNormal>These are the controls for running the Bilbao routine. The … … 1864 1865 1865 1866 <p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape 1866 id="Picture_x0020_11" o:spid="_x0000_i105 3" type="#_x0000_t75" style='width:357.75pt;1867 id="Picture_x0020_11" o:spid="_x0000_i1050" type="#_x0000_t75" style='width:357.75pt; 1867 1868 height:123.75pt;visibility:visible;mso-wrap-style:square'> 1868 1869 <v:imagedata src="Magnetic-II_files/image023.png" o:title=""/> 1869 1870 </v:shape><![endif]--><![if !vml]><img border=0 width=477 height=165 1870 src="Magnetic-II_files/image0 26.png" v:shapes="Picture_x0020_11"><![endif]></span></p>1871 src="Magnetic-II_files/image035.png" v:shapes="Picture_x0020_11"><![endif]></span></p> 1871 1872 1872 1873 <p class=MsoNormal>Press <b style='mso-bidi-font-weight:normal'><span … … 1894 1895 1895 1896 <p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape 1896 id=" _x0000_i1052" type="#_x0000_t75" style='width:359.25pt;height:319.5pt;1897 visibility:visible;mso-wrap-style:square'>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'> 1898 1899 <v:imagedata src="Magnetic-II_files/image028.png" o:title=""/> 1899 1900 </v:shape><![endif]--><![if !vml]><img border=0 width=479 height=426 1900 src="Magnetic-II_files/image03 0.png" v:shapes="_x0000_i1052"><![endif]></span></p>1901 src="Magnetic-II_files/image036.png" v:shapes="Picture_x0020_12"><![endif]></span></p> 1901 1902 1902 1903 <p class=MsoNormal>The table shows all the magnetic space groups that are 1903 1904 possible starting with P 4<sub>2</sub>/m n m and zero propagation vector; this 1904 is noted in the table heading. Notice that it goes all the way to a triclinic 1905 P1magnetic space group; you probably will never need to go that far to find a1905 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 1906 1907 suitable magnetic space group. The ones marked Keep have a possibly magnetic 1907 1908 Cr atom based on the magnetic site symmetries of the transformed atom positions … … 1924 1925 class=SpellE><b style='mso-bidi-font-weight:normal'><span style='font-family: 1925 1926 "Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font: 1926 minor-latin;mso-bidi-theme-font:minor-latin'>Keep</span></b>ed</span> by only 1927 choosing those with just one magnetic Cr (see the <span class=SpellE>Uniq</span> 1928 column for these). Double <span class=SpellE>ckick</span> the Keep column 1929 heading; a small popup dialog willappear</p>1930 1931 <p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape 1932 id="Picture_x0020_41" o:spid="_x0000_i10 51" type="#_x0000_t75" style='width:168pt;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; 1933 1934 height:110.25pt;visibility:visible;mso-wrap-style:square'> 1934 <v:imagedata src="Magnetic-II_files/image0 61.png" o:title=""/>1935 <v:imagedata src="Magnetic-II_files/image037.png" o:title=""/> 1935 1936 </v:shape><![endif]--><![if !vml]><img border=0 width=224 height=147 1936 src="Magnetic-II_files/image061.png" v:shapes="Picture_x0020_41"><![endif]></span></p> 1937 1938 <p class=MsoNormal>Select Cr+3 from the test for mag atoms item and enter 1 for 1939 max unique (dont forget to press Enter for this one; then press Ok. The Unit 1940 Cell List will be redrawn</p> 1941 1942 <p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape 1943 id="Picture_x0020_43" o:spid="_x0000_i1050" type="#_x0000_t75" style='width:358.5pt; 1944 height:318.75pt;visibility:visible;mso-wrap-style:square'> 1937 src="Magnetic-II_files/image037.png" v:shapes="Picture_x0020_41"><![endif]></span></p> 1938 1939 <p class=MsoNormal>Enter <b style='mso-bidi-font-weight:normal'><span 1940 style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin; 1941 mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>1</span></b> 1942 for max unique and select <b style='mso-bidi-font-weight:normal'><span 1943 style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin; 1944 mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Cr+3</span></b> 1945 from the test for mag atoms item; then press <b style='mso-bidi-font-weight: 1946 normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font: 1947 minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Ok</span></b>. 1948 The Unit Cell List will be redrawn</p> 1949 1950 <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; 1952 visibility:visible;mso-wrap-style:square'> 1945 1953 <v:imagedata src="Magnetic-II_files/image062.png" o:title=""/> 1946 1954 </v:shape><![endif]--><![if !vml]><img border=0 width=478 height=425 1947 src="Magnetic-II_files/image063.png" v:shapes="Picture_x0020_43"><![endif]></span></p> 1948 1949 <p class=MsoNormal>Now do the Try of each one marked Keep; there are fewer than 1950 before since only those with 1 <span class=SpellE>Uniq</span> are marked Keep.</p> 1955 src="Magnetic-II_files/image038.png" v:shapes="_x0000_i1047"><![endif]></span></p> 1956 1957 <p class=MsoNormal>Now do the <b style='mso-bidi-font-weight:normal'><span 1958 style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin; 1959 mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Try</span></b> 1960 of each one marked Keep; there are fewer than before since only those with 1 <span 1961 class=SpellE>Uniq</span> are marked Keep.</p> 1951 1962 1952 1963 <p class=MsoNormal>There are no tetragonal ones and only 4 orthorhombic ones. … … 1966 1977 1967 1978 <p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape 1968 id="Picture_x0020_15" o:spid="_x0000_i104 9" type="#_x0000_t75" style='width:357.75pt;1979 id="Picture_x0020_15" o:spid="_x0000_i1046" type="#_x0000_t75" style='width:357.75pt; 1969 1980 height:226.5pt;visibility:visible;mso-wrap-style:square'> 1970 1981 <v:imagedata src="Magnetic-II_files/image029.png" o:title=""/> 1971 1982 </v:shape><![endif]--><![if !vml]><img border=0 width=477 height=302 1972 src="Magnetic-II_files/image0 64.png" v:shapes="Picture_x0020_15"><![endif]></span></p>1983 src="Magnetic-II_files/image039.png" v:shapes="Picture_x0020_15"><![endif]></span></p> 1973 1984 1974 1985 <p class=MsoNormal>Do <b style='mso-bidi-font-weight:normal'><span 1975 1986 style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin; 1976 1987 mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Compute/Select 1977 magnetic phase</span></b>; that will make a small popup dialog</p>1978 1979 <p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape 1980 id="Picture_x0020_44" o:spid="_x0000_i104 8" type="#_x0000_t75" style='width:195pt;1988 magnetic/subgroup phase</span></b>; that will make a small popup dialog</p> 1989 1990 <p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape 1991 id="Picture_x0020_44" o:spid="_x0000_i1045" type="#_x0000_t75" style='width:195pt; 1981 1992 height:200.25pt;visibility:visible;mso-wrap-style:square'> 1982 1993 <v:imagedata src="Magnetic-II_files/image065.png" o:title=""/> … … 1993 2004 1994 2005 <p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape 1995 id="Picture_x0020_45" o:spid="_x0000_i104 7" type="#_x0000_t75" style='width:264.75pt;2006 id="Picture_x0020_45" o:spid="_x0000_i1044" type="#_x0000_t75" style='width:264.75pt; 1996 2007 height:92.25pt;visibility:visible;mso-wrap-style:square'> 1997 2008 <v:imagedata src="Magnetic-II_files/image066.png" o:title=""/> … … 2012 2023 2013 2024 <p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape 2014 id="Picture_x0020_18" o:spid="_x0000_i104 6" type="#_x0000_t75" style='width:362.25pt;2025 id="Picture_x0020_18" o:spid="_x0000_i1043" type="#_x0000_t75" style='width:362.25pt; 2015 2026 height:228.75pt;visibility:visible;mso-wrap-style:square'> 2016 2027 <v:imagedata src="Magnetic-II_files/image043.png" o:title=""/> 2017 2028 </v:shape><![endif]--><![if !vml]><img border=0 width=483 height=305 2018 src="Magnetic-II_files/image0 67.png" v:shapes="Picture_x0020_18"><![endif]></span></p>2029 src="Magnetic-II_files/image040.png" v:shapes="Picture_x0020_18"><![endif]></span></p> 2019 2030 2020 2031 <p class=MsoNormal>Now select the Atoms tab for the magnetic phase</p> 2021 2032 2022 2033 <p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape 2023 id="Picture_x0020_19" o:spid="_x0000_i104 5" type="#_x0000_t75" style='width:362.25pt;2034 id="Picture_x0020_19" o:spid="_x0000_i1042" type="#_x0000_t75" style='width:362.25pt; 2024 2035 height:75pt;visibility:visible;mso-wrap-style:square'> 2025 2036 <v:imagedata src="Magnetic-II_files/image045.png" o:title=""/> 2026 2037 </v:shape><![endif]--><![if !vml]><img border=0 width=483 height=100 2027 src="Magnetic-II_files/image0 68.png" v:shapes="Picture_x0020_19"><![endif]></span></p>2038 src="Magnetic-II_files/image041.png" v:shapes="Picture_x0020_19"><![endif]></span></p> 2028 2039 2029 2040 <p class=MsoNormal>Youll see that both <span class=SpellE><b style='mso-bidi-font-weight: … … 2056 2067 2057 2068 <p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape 2058 id="Picture_x0020_20" o:spid="_x0000_i104 4" type="#_x0000_t75" style='width:363pt;2069 id="Picture_x0020_20" o:spid="_x0000_i1041" type="#_x0000_t75" style='width:363pt; 2059 2070 height:74.25pt;visibility:visible;mso-wrap-style:square'> 2060 2071 <v:imagedata src="Magnetic-II_files/image047.png" o:title=""/> 2061 2072 </v:shape><![endif]--><![if !vml]><img border=0 width=484 height=99 2062 src="Magnetic-II_files/image0 70.png" v:shapes="Picture_x0020_20"><![endif]></span></p>2073 src="Magnetic-II_files/image042.png" v:shapes="Picture_x0020_20"><![endif]></span></p> 2063 2074 2064 2075 <p class=MsoNormal>Select the one atom and do <span class=GramE><b … … 2072 2083 2073 2084 <p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape 2074 id="Picture_x0020_21" o:spid="_x0000_i104 3" type="#_x0000_t75" style='width:5in;2085 id="Picture_x0020_21" o:spid="_x0000_i1040" type="#_x0000_t75" style='width:5in; 2075 2086 height:368.25pt;visibility:visible;mso-wrap-style:square'> 2076 2087 <v:imagedata src="Magnetic-II_files/image049.png" o:title=""/> 2077 2088 </v:shape><![endif]--><![if !vml]><img border=0 width=480 height=491 2078 src="Magnetic-II_files/image0 72.png" v:shapes="Picture_x0020_21"><![endif]></span></p>2089 src="Magnetic-II_files/image044.png" v:shapes="Picture_x0020_21"><![endif]></span></p> 2079 2090 2080 2091 <p class=MsoNormal>This is an antiferromagnetic structure. Now select the Atoms … … 2092 2103 2093 2104 <p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape 2094 id="Picture_x0020_22" o:spid="_x0000_i10 42" type="#_x0000_t75" style='width:5in;2105 id="Picture_x0020_22" o:spid="_x0000_i1039" type="#_x0000_t75" style='width:5in; 2095 2106 height:368.25pt;visibility:visible;mso-wrap-style:square'> 2096 2107 <v:imagedata src="Magnetic-II_files/image051.png" o:title=""/> 2097 2108 </v:shape><![endif]--><![if !vml]><img border=0 width=480 height=491 2098 src="Magnetic-II_files/image0 74.png" v:shapes="Picture_x0020_22"><![endif]></span></p>2109 src="Magnetic-II_files/image046.png" v:shapes="Picture_x0020_22"><![endif]></span></p> 2099 2110 2100 2111 <p class=MsoNormal><span class=GramE>which</span> is now a ferromagnetic … … 2120 2131 mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Constraints</span></b> 2121 2132 entry<br> 2122 <span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_ 23"2123 o:spid="_x0000_i10 41" type="#_x0000_t75" style='width:360.75pt;height:159pt;2133 <span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_42" 2134 o:spid="_x0000_i1038" type="#_x0000_t75" style='width:361.5pt;height:196.5pt; 2124 2135 visibility:visible;mso-wrap-style:square'> 2125 <v:imagedata src="Magnetic-II_files/image0 53.png" o:title=""/>2126 </v:shape><![endif]--><![if !vml]><img border=0 width=48 1 height=2122127 src="Magnetic-II_files/image0 76.png" v:shapes="Picture_x0020_23"><![endif]></span></p>2136 <v:imagedata src="Magnetic-II_files/image048.png" o:title=""/> 2137 </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> 2128 2139 2129 2140 <p class=MsoNormal>Do <b style='mso-bidi-font-weight:normal'><span … … 2146 2157 <h2>Step 7. Select 2nd magnetic structure</h2> 2147 2158 2148 <p class=MsoNormal><o:p> </o:p></p> 2149 2150 <p class=MsoNormal>To continue the selection process, we need to use the saved 2151 project used for the first selection because it contains the table of possible 2152 magnetic space groups generated by k-SUBGROUPSMAG. Do <b style='mso-bidi-font-weight: 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: 2153 2162 normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font: 2154 2163 minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Open … … 2163 2172 2164 2173 <p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape 2165 id="Picture_x0020_24" o:spid="_x0000_i10 40" type="#_x0000_t75" style='width:358.5pt;2174 id="Picture_x0020_24" o:spid="_x0000_i1037" type="#_x0000_t75" style='width:358.5pt; 2166 2175 height:189.75pt;visibility:visible;mso-wrap-style:square'> 2167 2176 <v:imagedata src="Magnetic-II_files/image055.png" o:title=""/> 2168 2177 </v:shape><![endif]--><![if !vml]><img border=0 width=478 height=253 2169 src="Magnetic-II_files/image0 97.png" v:shapes="Picture_x0020_24"><![endif]></span></p>2178 src="Magnetic-II_files/image052.png" v:shapes="Picture_x0020_24"><![endif]></span></p> 2170 2179 2171 2180 <p class=MsoNormal>Do <b style='mso-bidi-font-weight:normal'><span … … 2175 2184 2176 2185 <p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape 2177 id="Picture_x0020_46" o:spid="_x0000_i103 9" type="#_x0000_t75" style='width:195pt;2186 id="Picture_x0020_46" o:spid="_x0000_i1036" type="#_x0000_t75" style='width:195pt; 2178 2187 height:200.25pt;visibility:visible;mso-wrap-style:square'> 2179 2188 <v:imagedata src="Magnetic-II_files/image065.png" o:title=""/> … … 2191 2200 2192 2201 <p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape 2193 id="Picture_x0020_26" o:spid="_x0000_i103 8" type="#_x0000_t75" style='width:264.75pt;2202 id="Picture_x0020_26" o:spid="_x0000_i1035" type="#_x0000_t75" style='width:264.75pt; 2194 2203 height:92.25pt;visibility:visible;mso-wrap-style:square'> 2195 2204 <v:imagedata src="Magnetic-II_files/image058.png" o:title=""/> … … 2208 2217 2209 2218 <p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape 2210 id="Picture_x0020_27" o:spid="_x0000_i103 7" type="#_x0000_t75" style='width:360.75pt;2219 id="Picture_x0020_27" o:spid="_x0000_i1034" type="#_x0000_t75" style='width:360.75pt; 2211 2220 height:192.75pt;visibility:visible;mso-wrap-style:square'> 2212 2221 <v:imagedata src="Magnetic-II_files/image059.png" o:title=""/> 2213 2222 </v:shape><![endif]--><![if !vml]><img border=0 width=481 height=257 2214 src="Magnetic-II_files/image0 98.png" v:shapes="Picture_x0020_27"><![endif]></span></p>2223 src="Magnetic-II_files/image054.png" v:shapes="Picture_x0020_27"><![endif]></span></p> 2215 2224 2216 2225 <p class=MsoNormal>Select the <b style='mso-bidi-font-weight:normal'><span … … 2220 2229 2221 2230 <p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape 2222 id="Picture_x0020_28" o:spid="_x0000_i103 6" type="#_x0000_t75" style='width:360.75pt;2231 id="Picture_x0020_28" o:spid="_x0000_i1033" type="#_x0000_t75" style='width:360.75pt; 2223 2232 height:1in;visibility:visible;mso-wrap-style:square'> 2224 2233 <v:imagedata src="Magnetic-II_files/image069.png" o:title=""/> 2225 2234 </v:shape><![endif]--><![if !vml]><img border=0 width=481 height=96 2226 src="Magnetic-II_files/image0 99.png" v:shapes="Picture_x0020_28"><![endif]></span></p>2235 src="Magnetic-II_files/image056.png" v:shapes="Picture_x0020_28"><![endif]></span></p> 2227 2236 2228 2237 <p class=MsoNormal>Again <span class=SpellE>Mx</span> & <span class=GramE>My … … 2247 2256 2248 2257 <p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape 2249 id="Picture_x0020_29" o:spid="_x0000_i103 5" type="#_x0000_t75" style='width:362.25pt;2258 id="Picture_x0020_29" o:spid="_x0000_i1032" type="#_x0000_t75" style='width:362.25pt; 2250 2259 height:370.5pt;visibility:visible;mso-wrap-style:square'> 2251 2260 <v:imagedata src="Magnetic-II_files/image071.png" o:title=""/> 2252 2261 </v:shape><![endif]--><![if !vml]><img border=0 width=483 height=494 2253 src="Magnetic-II_files/image 100.png" v:shapes="Picture_x0020_29"><![endif]></span></p>2262 src="Magnetic-II_files/image057.png" v:shapes="Picture_x0020_29"><![endif]></span></p> 2254 2263 2255 2264 <p class=MsoNormal><span class=GramE>which</span> is an antiferromagnetic … … 2267 2276 2268 2277 <p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape 2269 id="Picture_x0020_30" o:spid="_x0000_i103 4" type="#_x0000_t75" style='width:360.75pt;2278 id="Picture_x0020_30" o:spid="_x0000_i1031" type="#_x0000_t75" style='width:360.75pt; 2270 2279 height:369.75pt;visibility:visible;mso-wrap-style:square'> 2271 2280 <v:imagedata src="Magnetic-II_files/image073.png" o:title=""/> 2272 2281 </v:shape><![endif]--><![if !vml]><img border=0 width=481 height=493 2273 src="Magnetic-II_files/image 101.png" v:shapes="Picture_x0020_30"><![endif]></span></p>2282 src="Magnetic-II_files/image060.png" v:shapes="Picture_x0020_30"><![endif]></span></p> 2274 2283 2275 2284 <p class=MsoNormal><span class=GramE>which</span> is yet another … … 2311 2320 2312 2321 <p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape 2313 id="Picture_x0020_31" o:spid="_x0000_i103 3" type="#_x0000_t75" style='width:358.5pt;2322 id="Picture_x0020_31" o:spid="_x0000_i1030" type="#_x0000_t75" style='width:358.5pt; 2314 2323 height:366.75pt;visibility:visible;mso-wrap-style:square'> 2315 2324 <v:imagedata src="Magnetic-II_files/image075.png" o:title=""/> 2316 2325 </v:shape><![endif]--><![if !vml]><img border=0 width=478 height=489 2317 src="Magnetic-II_files/image 102.png" v:shapes="Picture_x0020_31"><![endif]></span></p>2326 src="Magnetic-II_files/image077.png" v:shapes="Picture_x0020_31"><![endif]></span></p> 2318 2327 2319 2328 <p class=MsoNormal>Moreover, the 001 magnetic reflection has considerable … … 2331 2340 2332 2341 <p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape 2333 id="Picture_x0020_32" o:spid="_x0000_i10 32" type="#_x0000_t75" style='width:468pt;2334 height: 90.75pt;visibility:visible;mso-wrap-style:square'>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'> 2335 2344 <v:imagedata src="Magnetic-II_files/image081.png" o:title=""/> 2336 </v:shape><![endif]--><![if !vml]><img border=0 width= 624 height=1212337 src="Magnetic-II_files/image 103.png" v:shapes="Picture_x0020_32"><![endif]></span></p>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> 2338 2347 2339 2348 <p class=MsoNormal>Set <span class=SpellE><b style='mso-bidi-font-weight:normal'><span … … 2354 2363 2355 2364 <p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape 2356 id="Picture_x0020_33" o:spid="_x0000_i1031" type="#_x0000_t75" style='width:362.25pt; 2357 height:132.75pt;visibility:visible;mso-wrap-style:square'> 2358 <v:imagedata src="Magnetic-II_files/image083.png" o:title=""/> 2359 </v:shape><![endif]--><![if !vml]><img border=0 width=483 height=177 2360 src="Magnetic-II_files/image104.png" v:shapes="Picture_x0020_33"><![endif]></span></p> 2361 2362 <p class=MsoNormal>We see this error message. Press <b style='mso-bidi-font-weight: 2363 normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font: 2364 minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>OK</span></b> 2365 and view the constraints list</p> 2366 2367 <p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape 2368 id="Picture_x0020_35" o:spid="_x0000_i1030" type="#_x0000_t75" style='width:361.5pt; 2369 height:201pt;visibility:visible;mso-wrap-style:square'> 2370 <v:imagedata src="Magnetic-II_files/image085.png" o:title=""/> 2371 </v:shape><![endif]--><![if !vml]><img border=0 width=482 height=268 2372 src="Magnetic-II_files/image105.png" v:shapes="Picture_x0020_35"><![endif]></span></p> 2373 2374 <p class=MsoNormal>The problem here is that the constraints generator doesnt 2375 recognize that the tetragonal A1 (= b*<sup>2</sup>) is not an independent 2376 parameter and thus cannot be used to constrain its orthorhombic counterpart. To 2377 fix this we have to delete the offending constraint and insert a new one tying 2378 the two orthorhombic (A0 & A1) together. First, <span class=GramE><b 2379 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif; 2380 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font: 2381 minor-latin'>Delete</span></b></span> the one marked in yellow</p> 2382 2383 <p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape 2384 id="Picture_x0020_36" o:spid="_x0000_i1029" type="#_x0000_t75" style='width:356.25pt; 2385 height:198.75pt;visibility:visible;mso-wrap-style:square'> 2386 <v:imagedata src="Magnetic-II_files/image087.png" o:title=""/> 2387 </v:shape><![endif]--><![if !vml]><img border=0 width=475 height=265 2388 src="Magnetic-II_files/image106.png" v:shapes="Picture_x0020_36"><![endif]></span></p> 2389 2390 <p class=MsoNormal>Next do <b style='mso-bidi-font-weight:normal'><span 2391 style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin; 2392 mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Edit Constr<span 2393 class=GramE>./</span>Add equivalence</span></b> and select <b style='mso-bidi-font-weight: 2394 normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font: 2395 minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>1::A0</span></b> 2396 in the 1<sup>st</sup> popup and then <b style='mso-bidi-font-weight:normal'><span 2397 style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin; 2398 mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>1::A1</span></b> 2399 in the second (you may have to navigate away from Constraints and then back 2400 before the Add a known bug). If successful the Constraints should look like</p> 2401 2402 <p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape 2403 id="Picture_x0020_37" o:spid="_x0000_i1028" type="#_x0000_t75" style='width:359.25pt; 2404 height:172.5pt;visibility:visible;mso-wrap-style:square'> 2405 <v:imagedata src="Magnetic-II_files/image089.png" o:title=""/> 2406 </v:shape><![endif]--><![if !vml]><img border=0 width=479 height=230 2407 src="Magnetic-II_files/image107.png" v:shapes="Picture_x0020_37"><![endif]></span></p> 2408 2409 <p class=MsoNormal>Notice the last constraint which ties the two normally 2410 inequivalent orthorhombic metric tensor elements together. Now finally add the 2411 hold on <span class=SpellE>Mx</span>; Do <b style='mso-bidi-font-weight:normal'><span 2412 style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin; 2413 mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Edit Constr<span 2414 class=GramE>./</span>Add hold</span></b>; select <b style='mso-bidi-font-weight: 2415 normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font: 2416 minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>1::AMx:0</span></b>. 2417 The constraints should look like</p> 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> 2370 2371 <p class=MsoNormal>Notice the two constraints which ties the two normally 2372 inequivalent orthorhombic metric tensor elements to a single tetragonal one. 2373 Now finally add the hold on <span class=SpellE>Mx</span>; Do <b 2374 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif; 2375 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font: 2376 minor-latin'>Edit Constr<span class=GramE>./</span>Add hold</span></b>; select <b 2377 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif; 2378 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font: 2379 minor-latin'>1::AMx:0</span></b>. The constraints should look like</p> 2418 2380 2419 2381 <p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape … … 2422 2384 <v:imagedata src="Magnetic-II_files/image091.png" o:title=""/> 2423 2385 </v:shape><![endif]--><![if !vml]><img border=0 width=478 height=249 2424 src="Magnetic-II_files/image 108.png" v:shapes="Picture_x0020_38"><![endif]></span></p>2386 src="Magnetic-II_files/image082.png" v:shapes="Picture_x0020_38"><![endif]></span></p> 2425 2387 2426 2388 <p class=MsoNormal>Now do <b style='mso-bidi-font-weight:normal'><span … … 2439 2401 <v:imagedata src="Magnetic-II_files/image093.png" o:title=""/> 2440 2402 </v:shape><![endif]--><![if !vml]><img border=0 width=478 height=492 2441 src="Magnetic-II_files/image 109.png" v:shapes="Picture_x0020_39"><![endif]></span></p>2403 src="Magnetic-II_files/image084.png" v:shapes="Picture_x0020_39"><![endif]></span></p> 2442 2404 2443 2405 <p class=MsoNormal>The remaining misfits are from some contaminating phase(s) … … 2462 2424 <v:imagedata src="Magnetic-II_files/image095.png" o:title=""/> 2463 2425 </v:shape><![endif]--><![if !vml]><img border=0 width=480 height=494 2464 src="Magnetic-II_files/image 110.png" v:shapes="Picture_x0020_40"><![endif]></span></p>2426 src="Magnetic-II_files/image086.png" v:shapes="Picture_x0020_40"><![endif]></span></p> 2465 2427 2466 2428 <p class=MsoNormal>The Cr magnetic moment (m<sub>y</sub>) = 2.35(2) shown in <b … … 2468 2430 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font: 2469 2431 minor-latin'>Cr2WO6 mag_43.lst</span></b>. Notice that the chemical space group 2470 is tetragonal; although the effect is very small, the magnetic ordering will reduce2471 the chemical cell symmetry to match the magnetic symmetry. The analysis2432 is tetragonal; although the effect is very small, the magnetic ordering will 2433 reduce the chemical cell symmetry to match the magnetic symmetry. The analysis 2472 2434 presented here gives the proper subgroup needed for this description, <span 2473 2435 class=SpellE>Pnnm</span>, along with the transformation (<span class=SpellE>a<span -
Tutorials/Magnetic-II/Magnetic-II_files/filelist.xml
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