Changeset 3698
- Timestamp:
- Oct 22, 2018 4:18:16 PM (5 years ago)
- Location:
- Tutorials/Magnetic-V
- Files:
-
- 45 added
- 3 edited
Legend:
- Unmodified
- Added
- Removed
-
Tutorials/Magnetic-V/Magnetic-V.htm
r3650 r3698 23 23 <o:Author>Von Dreele</o:Author> 24 24 <o:LastAuthor>vondreele</o:LastAuthor> 25 <o:Revision>1 7</o:Revision>26 <o:TotalTime>18 24</o:TotalTime>25 <o:Revision>18</o:Revision> 26 <o:TotalTime>1865</o:TotalTime> 27 27 <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> 29 29 <o:Pages>1</o:Pages> 30 <o:Words>3 964</o:Words>31 <o:Characters>2 2601</o:Characters>32 <o:Lines>1 88</o:Lines>33 <o:Paragraphs>5 3</o:Paragraphs>34 <o:CharactersWithSpaces>2 6512</o:CharactersWithSpaces>30 <o:Words>3760</o:Words> 31 <o:Characters>21438</o:Characters> 32 <o:Lines>178</o:Lines> 33 <o:Paragraphs>50</o:Paragraphs> 34 <o:CharactersWithSpaces>25148</o:CharactersWithSpaces> 35 35 <o:Version>16.00</o:Version> 36 36 </o:DocumentProperties> … … 42 42 <!--[if gte mso 9]><xml> 43 43 <w:WordDocument> 44 <w:Zoom>108</w:Zoom>45 44 <w:SpellingState>Clean</w:SpellingState> 46 45 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@list l9:level31610 {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:level41615 {mso-level-tab-stop:none;1616 mso-level-number-position:left;1617 text-indent:-.25in;}1618 @list l9:level51619 {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:level61624 {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:level71629 {mso-level-tab-stop:none;1630 mso-level-number-position:left;1631 text-indent:-.25in;}1632 @list l9:level81633 {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:level91638 1511 {mso-level-number-format:roman-lower; 1639 1512 mso-level-tab-stop:none; … … 1687 1560 <p class=MsoNormal>In this tutorial, we will show how GSAS-II makes use of the 1688 1561 Bilbao 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> routine1690 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> 1563 routine k-SUBGROUPSMAG (<a 1564 href="http://iopscience.iop.org/0953-8984/28/28/286001"><span style='font-size: 1565 10.0pt;font-family:"Arial",sans-serif'>Perez-Mato, JM; <span class=SpellE>Gallego</span>, 1566 SV; <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> 1568 Matter</i> (2016), <b>28</b>:28601</span></a>) to determine a magnetic crystal 1569 structure with two non-zero propagation vectors. If you have not done so 1570 already, you may wish to do the Simple Magnetic Structures tutorial first as it 1571 contains some background information that will not be covered here. It is also 1572 helpful to do parts I - IV of the series of Magnetic Structures tutorials. To 1573 make this work, your computer must have an internet connection for GSAS-II to 1574 access this site. (We will supply the project file that results after 1575 k-SUBGROUPSMAG is called in case you lack internet access).</p> 1703 1576 1704 1577 <p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shapetype … … 1722 1595 <v:path o:extrusionok="f" gradientshapeok="t" o:connecttype="rect"/> 1723 1596 <o:lock v:ext="edit" aspectratio="t"/> 1724 </v:shapetype><v:shape id="Picture_x0020_1" o:spid="_x0000_i10 78" type="#_x0000_t75"1597 </v:shapetype><v:shape id="Picture_x0020_1" o:spid="_x0000_i1069" type="#_x0000_t75" 1725 1598 style='width:358.5pt;height:477.75pt;visibility:visible;mso-wrap-style:square'> 1726 1599 <v:imagedata src="Magnetic-V_files/image001.png" o:title=""/> 1727 1600 </v:shape><![endif]--><![if !vml]><img border=0 width=478 height=637 1728 src="Magnetic-V_files/image0 38.gif" v:shapes="Picture_x0020_1"><![endif]></span></p>1601 src="Magnetic-V_files/image002.gif" v:shapes="Picture_x0020_1"><![endif]></span></p> 1729 1602 1730 1603 <p class=MsoNormal>In this tutorial we will be examining Mn<sub>3</sub>O<sub>4</sub> … … 1761 1634 1762 1635 <p class=MsoListParagraphCxSpFirst style='margin-left:.25in;mso-add-space:auto; 1763 text-indent:-.25in;mso-list:l 3level1 lfo2'><![if !supportLists]><span1636 text-indent:-.25in;mso-list:l2 level1 lfo2'><![if !supportLists]><span 1764 1637 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span 1765 1638 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]>Use … … 1784 1657 minor-latin;mso-hansi-theme-font:minor-latin'>Magnetic-V/data/...</span></b><span 1785 1658 style='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 is1787 also possible to download them manually from <a1659 entry will bring you to the location where the files have been downloaded. (It 1660 is also possible to download them manually from <a 1788 1661 href="https://subversion.xray.aps.anl.gov/pyGSAS/Tutorials/Magnetic-V/data/">https://subversion.xray.aps.anl.gov/pyGSAS/Tutorials/Magnetic-V/data/</a>. 1789 1662 In this case you will need to navigate to the download location manually.)<br> … … 1792 1665 1793 1666 <p class=MsoListParagraphCxSpLast style='margin-left:.25in;mso-add-space:auto; 1794 text-indent:-.25in;mso-list:l 3level1 lfo2'><![if !supportLists]><span1667 text-indent:-.25in;mso-list:l2 level1 lfo2'><![if !supportLists]><span 1795 1668 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>2.<span 1796 1669 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]>Select … … 1814 1687 normal'>NB:</b> Dont be tempted to read both data sets at once. The problem 1815 1688 with 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>1689 identifying the instrument parameter file or the frame (Bank) number of the 1690 data. If you did read both, then GSAS-II would use the <span class=SpellE>instprm</span> 1818 1691 file read in the next step and apply it inappropriately to both data sets. One 1819 1692 can recover from this error by selecting Instrument parameters and doing … … 1833 1706 1834 1707 <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_i10 77" type="#_x0000_t75" style='width:339pt;1708 id="Picture_x0020_2" o:spid="_x0000_i1068" type="#_x0000_t75" style='width:339pt; 1836 1709 height:214.5pt;visibility:visible;mso-wrap-style:square'> 1837 1710 <v:imagedata src="Magnetic-V_files/image003.png" o:title=""/> 1838 1711 </v:shape><![endif]--><![if !vml]><img border=0 width=452 height=286 1839 src="Magnetic-V_files/image0 39.gif" v:shapes="Picture_x0020_2"><![endif]></span></p>1712 src="Magnetic-V_files/image004.gif" v:shapes="Picture_x0020_2"><![endif]></span></p> 1840 1713 1841 1714 <p class=MsoNormal style='margin-left:.25in'><span class=GramE>and</span> the … … 1843 1716 1844 1717 <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_i10 76" type="#_x0000_t75" style='width:341.25pt;1718 id="Picture_x0020_3" o:spid="_x0000_i1067" type="#_x0000_t75" style='width:341.25pt; 1846 1719 height:303pt;visibility:visible;mso-wrap-style:square'> 1847 1720 <v:imagedata src="Magnetic-V_files/image005.png" o:title=""/> 1848 1721 </v:shape><![endif]--><![if !vml]><img border=0 width=455 height=404 1849 src="Magnetic-V_files/image0 40.gif" v:shapes="Picture_x0020_3"><![endif]></span></p>1722 src="Magnetic-V_files/image006.gif" v:shapes="Picture_x0020_3"><![endif]></span></p> 1850 1723 1851 1724 <p class=MsoNormal style='margin-left:.25in'><span class=GramE>which</span> … … 1857 1730 1858 1731 <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_i10 75" type="#_x0000_t75" style='width:340.5pt;1732 id="Picture_x0020_4" o:spid="_x0000_i1066" type="#_x0000_t75" style='width:340.5pt; 1860 1733 height:189pt;visibility:visible;mso-wrap-style:square'> 1861 1734 <v:imagedata src="Magnetic-V_files/image007.png" o:title=""/> 1862 1735 </v:shape><![endif]--><![if !vml]><img border=0 width=454 height=252 1863 src="Magnetic-V_files/image0 41.gif" v:shapes="Picture_x0020_4"><![endif]></span></p>1736 src="Magnetic-V_files/image008.gif" v:shapes="Picture_x0020_4"><![endif]></span></p> 1864 1737 1865 1738 <p class=MsoNormal style='margin-left:.25in'>We want to remove the … … 1874 1747 1875 1748 <p class=MsoListParagraphCxSpFirst style='margin-left:.25in;mso-add-space:auto; 1876 text-indent:-.25in;mso-list:l 3level1 lfo2'><![if !supportLists]><span1749 text-indent:-.25in;mso-list:l2 level1 lfo2'><![if !supportLists]><span 1877 1750 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>3.<span 1878 1751 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]>Do … … 1899 1772 1900 1773 <p class=MsoListParagraphCxSpLast style='margin-left:.25in;mso-add-space:auto; 1901 text-indent:-.25in;mso-list:l 3level1 lfo2'><![if !supportLists]><span1774 text-indent:-.25in;mso-list:l2 level1 lfo2'><![if !supportLists]><span 1902 1775 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>4.<span 1903 1776 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]>Since … … 1916 1789 1917 1790 <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_i10 74" type="#_x0000_t75" style='width:341.25pt;1791 id="Picture_x0020_5" o:spid="_x0000_i1065" type="#_x0000_t75" style='width:341.25pt; 1919 1792 height:352.5pt;visibility:visible;mso-wrap-style:square'> 1920 1793 <v:imagedata src="Magnetic-V_files/image009.png" o:title=""/> 1921 1794 </v:shape><![endif]--><![if !vml]><img border=0 width=455 height=470 1922 src="Magnetic-V_files/image0 42.gif" v:shapes="Picture_x0020_5"><![endif]></span></p>1795 src="Magnetic-V_files/image010.gif" v:shapes="Picture_x0020_5"><![endif]></span></p> 1923 1796 1924 1797 <p class=MsoNormal style='margin-left:.25in'>And the plot will show this larger … … 1935 1808 1936 1809 <p class=MsoListParagraphCxSpFirst style='margin-left:.25in;mso-add-space:auto; 1937 text-indent:-.25in;mso-list:l 7level1 lfo4'><![if !supportLists]><span1810 text-indent:-.25in;mso-list:l4 level1 lfo4'><![if !supportLists]><span 1938 1811 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span 1939 1812 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]>Use … … 1961 1834 1962 1835 <p class=MsoListParagraphCxSpLast style='margin-left:.25in;mso-add-space:auto; 1963 text-indent:-.25in;mso-list:l 7level1 lfo4'><![if !supportLists]><span1836 text-indent:-.25in;mso-list:l4 level1 lfo4'><![if !supportLists]><span 1964 1837 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>2.<span 1965 1838 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]>Select … … 1996 1869 The General tab for the phase is shown next<br> 1997 1870 <span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_6" 1998 o:spid="_x0000_i10 73" type="#_x0000_t75" style='width:362.25pt;height:201pt;1871 o:spid="_x0000_i1064" type="#_x0000_t75" style='width:362.25pt;height:201pt; 1999 1872 visibility:visible;mso-wrap-style:square'> 2000 1873 <v:imagedata src="Magnetic-V_files/image011.png" o:title=""/> 2001 1874 </v:shape><![endif]--><![if !vml]><img border=0 width=483 height=268 2002 src="Magnetic-V_files/image0 43.gif" v:shapes="Picture_x0020_6"><![endif]></span></p>1875 src="Magnetic-V_files/image012.gif" v:shapes="Picture_x0020_6"><![endif]></span></p> 2003 1876 2004 1877 <h3>Step 3. Structure refinement</h3> … … 2007 1880 background. Do <b style='mso-bidi-font-weight:normal'><span style='font-family: 2008 1881 "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 the2010 main menu; a File Selection dialog will appear wanting a file name for your1882 minor-latin;mso-bidi-theme-font:minor-latin'>Calculate/Refine</span></b> from 1883 the main menu; a File Selection dialog will appear wanting a file name for your 2011 1884 project. I used <b style='mso-bidi-font-weight:normal'><span style='font-family: 2012 1885 "Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font: … … 2048 1921 2049 1922 <p class=MsoListParagraphCxSpFirst style='margin-left:.25in;mso-add-space:auto; 2050 text-indent:-.25in;mso-list:l 5level1 lfo6'><![if !supportLists]><span1923 text-indent:-.25in;mso-list:l3 level1 lfo6'><![if !supportLists]><span 2051 1924 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span 2052 1925 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]>Use … … 2079 1952 2080 1953 <p class=MsoListParagraphCxSpMiddle style='margin-left:.25in;mso-add-space: 2081 auto;text-indent:-.25in;mso-list:l 5level1 lfo6'><![if !supportLists]><span1954 auto;text-indent:-.25in;mso-list:l3 level1 lfo6'><![if !supportLists]><span 2082 1955 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>2.<span 2083 1956 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]>Select … … 2108 1981 2109 1982 <p class=MsoListParagraphCxSpLast style='margin-left:.25in;mso-add-space:auto; 2110 text-indent:-.25in;mso-list:l 5level1 lfo6'><![if !supportLists]><span1983 text-indent:-.25in;mso-list:l3 level1 lfo6'><![if !supportLists]><span 2111 1984 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>3.<span 2112 1985 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]>Since … … 2125 1998 2126 1999 <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_i10 72" type="#_x0000_t75" style='width:343.5pt;2000 id="Picture_x0020_7" o:spid="_x0000_i1063" type="#_x0000_t75" style='width:343.5pt; 2128 2001 height:217.5pt;visibility:visible;mso-wrap-style:square'> 2129 2002 <v:imagedata src="Magnetic-V_files/image013.png" o:title=""/> 2130 2003 </v:shape><![endif]--><![if !vml]><img border=0 width=458 height=290 2131 src="Magnetic-V_files/image0 44.gif" v:shapes="Picture_x0020_7"><![endif]></span></p>2004 src="Magnetic-V_files/image014.gif" v:shapes="Picture_x0020_7"><![endif]></span></p> 2132 2005 2133 2006 <p class=MsoNormal style='margin-left:.25in'><span class=GramE>and</span> the … … 2135 2008 2136 2009 <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_i10 71" type="#_x0000_t75" style='width:344.25pt;2010 id="Picture_x0020_12" o:spid="_x0000_i1062" type="#_x0000_t75" style='width:344.25pt; 2138 2011 height:305.25pt;visibility:visible;mso-wrap-style:square'> 2139 2012 <v:imagedata src="Magnetic-V_files/image015.png" o:title=""/> 2140 2013 </v:shape><![endif]--><![if !vml]><img border=0 width=459 height=407 2141 src="Magnetic-V_files/image0 45.gif" v:shapes="Picture_x0020_12"><![endif]></span></p>2014 src="Magnetic-V_files/image016.gif" v:shapes="Picture_x0020_12"><![endif]></span></p> 2142 2015 2143 2016 <p class=MsoNormal style='margin-left:.25in'><span class=GramE>which</span> … … 2149 2022 2150 2023 <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_i10 70" type="#_x0000_t75" style='width:340.5pt;2024 id="Picture_x0020_9" o:spid="_x0000_i1061" type="#_x0000_t75" style='width:340.5pt; 2152 2025 height:189pt;visibility:visible;mso-wrap-style:square'> 2153 2026 <v:imagedata src="Magnetic-V_files/image007.png" o:title=""/> 2154 2027 </v:shape><![endif]--><![if !vml]><img border=0 width=454 height=252 2155 src="Magnetic-V_files/image0 46.gif" v:shapes="Picture_x0020_9"><![endif]></span></p>2028 src="Magnetic-V_files/image017.gif" v:shapes="Picture_x0020_9"><![endif]></span></p> 2156 2029 2157 2030 <p class=MsoNormal style='margin-left:.25in'>We want to remove the partial peak … … 2166 2039 2167 2040 <p class=MsoListParagraphCxSpFirst style='margin-left:.25in;mso-add-space:auto; 2168 text-indent:-.25in;mso-list:l 5level1 lfo6'><![if !supportLists]><span2041 text-indent:-.25in;mso-list:l3 level1 lfo6'><![if !supportLists]><span 2169 2042 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>4.<span 2170 2043 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]>Do … … 2191 2064 2192 2065 <p class=MsoListParagraphCxSpLast style='margin-left:.25in;mso-add-space:auto; 2193 text-indent:-.25in;mso-list:l 5level1 lfo6'><![if !supportLists]><span2066 text-indent:-.25in;mso-list:l3 level1 lfo6'><![if !supportLists]><span 2194 2067 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>5.<span 2195 2068 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]>Since … … 2208 2081 2209 2082 <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'> 2212 2085 <v:imagedata src="Magnetic-V_files/image018.png" o:title=""/> 2213 2086 </v:shape><![endif]--><![if !vml]><img border=0 width=456 height=480 2214 src="Magnetic-V_files/image0 47.gif" v:shapes="Picture_x0020_13"><![endif]></span></p>2087 src="Magnetic-V_files/image019.gif" v:shapes="_x0000_i1060"><![endif]></span></p> 2215 2088 2216 2089 <p class=MsoNormal style='margin-left:.25in'>And the plot will show this larger 2217 2090 d-spacing (1.15-9.0 Å) frame collected with a different set of chopper 2218 2091 settings. 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>2092 of the other frame. Go to Limits for this data set and set the upper limit to <b 2093 style='mso-bidi-font-weight:normal'>125000</b>; leave the lower limit as it is.</p> 2221 2094 2222 2095 <h3>Step 2. Read in the chemical structure for Mn<sub>3</sub>O<sub>4</sub> at … … 2272 2145 The General tab for the phase is shown next<br> 2273 2146 <span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_11" 2274 o:spid="_x0000_i10 68" type="#_x0000_t75" style='width:342.75pt;height:183pt;2147 o:spid="_x0000_i1059" type="#_x0000_t75" style='width:342.75pt;height:183pt; 2275 2148 visibility:visible;mso-wrap-style:square'> 2276 2149 <v:imagedata src="Magnetic-V_files/image020.png" o:title=""/> 2277 2150 </v:shape><![endif]--><![if !vml]><img border=0 width=457 height=244 2278 src="Magnetic-V_files/image0 48.gif" v:shapes="Picture_x0020_11"><![endif]></span></p>2151 src="Magnetic-V_files/image021.gif" v:shapes="Picture_x0020_11"><![endif]></span></p> 2279 2152 2280 2153 <h3>Step 3. Check powder pattern indexing</h3> … … 2296 2169 & has the largest d-spacing peaks); the Indexing controls will be shown<br> 2297 2170 <span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_15" 2298 o:spid="_x0000_i10 67" 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; 2299 2172 visibility:visible;mso-wrap-style:square'> 2300 2173 <v:imagedata src="Magnetic-V_files/image022.png" o:title=""/> 2301 2174 </v:shape><![endif]--><![if !vml]><img border=0 width=454 height=155 2302 src="Magnetic-V_files/image0 49.gif" v:shapes="Picture_x0020_15"><![endif]></span><span2175 src="Magnetic-V_files/image023.gif" v:shapes="Picture_x0020_15"><![endif]></span><span 2303 2176 style='mso-spacerun:yes'> </span><br> 2304 2177 This can be use lattice parameters & space groups to generate expected … … 2323 2196 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font: 2324 2197 minor-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'> 2328 2201 <v:imagedata src="Magnetic-V_files/image024.png" o:title=""/> 2329 2202 </v:shape><![endif]--><![if !vml]><img border=0 width=453 height=154 2330 src="Magnetic-V_files/image0 50.gif" v:shapes="_x0000_i1066"><![endif]></span><br>2203 src="Magnetic-V_files/image025.gif" v:shapes="Picture_x0020_13"><![endif]></span><br> 2331 2204 showing the lattice constants for Mn<sub>3</sub>O<sub>4</sub> you had obtained 2332 2205 from the <span class=SpellE>gpx</span> file and the powder pattern will change … … 2338 2211 plot will change showing the new lines.<br> 2339 2212 <span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_17" 2340 o:spid="_x0000_i10 65" type="#_x0000_t75" style='width:341.25pt;height:303pt;2213 o:spid="_x0000_i1056" type="#_x0000_t75" style='width:341.25pt;height:303pt; 2341 2214 visibility:visible;mso-wrap-style:square'> 2342 2215 <v:imagedata src="Magnetic-V_files/image026.png" o:title=""/> 2343 2216 </v:shape><![endif]--><![if !vml]><img border=0 width=455 height=404 2344 src="Magnetic-V_files/image0 51.gif" v:shapes="Picture_x0020_17"><![endif]></span><br>2217 src="Magnetic-V_files/image027.gif" v:shapes="Picture_x0020_17"><![endif]></span><br> 2345 2218 Notice that some lines are not indexed; perhaps we need to double one of the 2346 2219 axes to generate reflections for these. Add <b style='mso-bidi-font-weight: … … 2383 2256 2384 2257 <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:2 78.25pt;visibility:visible;mso-wrap-style:square'>2387 <v:imagedata src="Magnetic-V_files/image02 8.png" o:title=""/>2388 </v:shape><![endif]--><![if !vml]><img border=0 width=2 22 height=3712389 src="Magnetic-V_files/image0 52.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 2262 src="Magnetic-V_files/image031.gif" v:shapes="Picture_x0020_55"><![endif]></span></p> 2390 2263 2391 2264 <p class=MsoNormal>To set the propagation vectors, set <b style='mso-bidi-font-weight: … … 2406 2279 for the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif; 2407 2280 mso-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> 2281 minor-latin'>mag atoms test</span></b> and check the last box so we see solutions 2282 with all magnetic <span class=SpellE>Mn</span> atoms marked as Keep. Press <b 2283 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif; 2284 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font: 2285 minor-latin'>Ok</span></b>; a popup dialog will appear reminding you how to 2286 cite the Bilbao routine in any paper you write using this facility.</p> 2415 2287 2416 2288 <p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape 2417 id="Picture_x0020_16" o:spid="_x0000_i10 63" type="#_x0000_t75" style='width:357.75pt;2289 id="Picture_x0020_16" o:spid="_x0000_i1054" type="#_x0000_t75" style='width:357.75pt; 2418 2290 height:123.75pt;visibility:visible;mso-wrap-style:square'> 2419 2291 <v:imagedata src="Magnetic-V_files/image030.png" o:title=""/> 2420 2292 </v:shape><![endif]--><![if !vml]><img border=0 width=477 height=165 2421 src="Magnetic-V_files/image0 53.gif" v:shapes="Picture_x0020_16"><![endif]></span></p>2293 src="Magnetic-V_files/image032.gif" v:shapes="Picture_x0020_16"><![endif]></span></p> 2422 2294 2423 2295 <p class=MsoNormal>Press <b style='mso-bidi-font-weight:normal'><span … … 2448 2320 will show the results<br> 2449 2321 <span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_20" 2450 o:spid="_x0000_i10 62" 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; 2451 2323 visibility:visible;mso-wrap-style:square'> 2452 2324 <v:imagedata src="Magnetic-V_files/image054.png" o:title=""/> 2453 2325 </v:shape><![endif]--><![if !vml]><img border=0 width=479 height=322 2454 src="Magnetic-V_files/image0 55.gif" v:shapes="Picture_x0020_20"><![endif]></span></p>2326 src="Magnetic-V_files/image033.gif" v:shapes="Picture_x0020_20"><![endif]></span></p> 2455 2327 2456 2328 <p class=MsoNormal>There are a lot of possible solutions; the lowest number of … … 2459 2331 2460 2332 <p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape 2461 id="Picture_x0020_21" o:spid="_x0000_i10 61" type="#_x0000_t75" style='width:168pt;2333 id="Picture_x0020_21" o:spid="_x0000_i1052" type="#_x0000_t75" style='width:168pt; 2462 2334 height:110.25pt;visibility:visible;mso-wrap-style:square'> 2463 2335 <v:imagedata src="Magnetic-V_files/image056.png" o:title=""/> 2464 2336 </v:shape><![endif]--><![if !vml]><img border=0 width=224 height=147 2465 src="Magnetic-V_files/image0 57.gif" v:shapes="Picture_x0020_21"><![endif]></span></p>2337 src="Magnetic-V_files/image034.gif" v:shapes="Picture_x0020_21"><![endif]></span></p> 2466 2338 2467 2339 <p class=MsoNormal>Set <b style='mso-bidi-font-weight:normal'><span … … 2476 2348 style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin; 2477 2349 mso-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> 2350 the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif; 2351 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font: 2352 minor-latin'>all have moment</span></b> box and press <b style='mso-bidi-font-weight: 2353 normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font: 2354 minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>OK</span></b>. 2355 That cleared away a lot of solutions</p> 2481 2356 2482 2357 <p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape 2483 id="Picture_x0020_22" o:spid="_x0000_i10 60" type="#_x0000_t75" style='width:357.75pt;2358 id="Picture_x0020_22" o:spid="_x0000_i1051" type="#_x0000_t75" style='width:357.75pt; 2484 2359 height:240pt;visibility:visible;mso-wrap-style:square'> 2485 2360 <v:imagedata src="Magnetic-V_files/image058.png" o:title=""/> 2486 2361 </v:shape><![endif]--><![if !vml]><img border=0 width=477 height=320 2487 src="Magnetic-V_files/image0 59.gif" v:shapes="Picture_x0020_22"><![endif]></span></p>2362 src="Magnetic-V_files/image035.gif" v:shapes="Picture_x0020_22"><![endif]></span></p> 2488 2363 2489 2364 <p class=MsoNormal>In fact there are only 4 left from the initial 184 possible … … 2491 2366 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif; 2492 2367 mso-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>Pbna</span>) we see</p> 2368 minor-latin'>Try</span></b></span> on each, unfortunately there are no reflections 2369 within our TOF frames that systematically change so we can discriminate between 2370 them. If you then click on the number in the <span class=SpellE><b 2371 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif; 2372 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font: 2373 minor-latin'>Uniq</span></b></span> column (<b style='mso-bidi-font-weight: 2374 normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font: 2375 minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>4</span></b> 2376 in each case), GSAS-II will show the unique magnetic atom positions and their 2377 magnetic moment components. For #2 (<span class=SpellE>Pbna</span>) we see</p> 2504 2378 2505 2379 <p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape 2506 id="Picture_x0020_23" o:spid="_x0000_i105 9" type="#_x0000_t75" style='width:265.5pt;2380 id="Picture_x0020_23" o:spid="_x0000_i1050" type="#_x0000_t75" style='width:265.5pt; 2507 2381 height:139.5pt;visibility:visible;mso-wrap-style:square'> 2508 2382 <v:imagedata src="Magnetic-V_files/image060.png" o:title=""/> 2509 2383 </v:shape><![endif]--><![if !vml]><img border=0 width=354 height=186 2510 src="Magnetic-V_files/image0 61.gif" v:shapes="Picture_x0020_23"><![endif]></span></p>2384 src="Magnetic-V_files/image036.gif" v:shapes="Picture_x0020_23"><![endif]></span></p> 2511 2385 2512 2386 <p class=MsoNormal>Press <b style='mso-bidi-font-weight:normal'><span … … 2516 2390 2517 2391 <p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape 2518 id="Picture_x0020_24" o:spid="_x0000_i10 58" type="#_x0000_t75" style='width:269.25pt;2392 id="Picture_x0020_24" o:spid="_x0000_i1049" type="#_x0000_t75" style='width:269.25pt; 2519 2393 height:139.5pt;visibility:visible;mso-wrap-style:square'> 2520 2394 <v:imagedata src="Magnetic-V_files/image062.png" o:title=""/> 2521 2395 </v:shape><![endif]--><![if !vml]><img border=0 width=359 height=186 2522 src="Magnetic-V_files/image0 63.gif" v:shapes="Picture_x0020_24"><![endif]></span></p>2396 src="Magnetic-V_files/image037.gif" v:shapes="Picture_x0020_24"><![endif]></span></p> 2523 2397 2524 2398 <p class=MsoNormal>Again press <b style='mso-bidi-font-weight:normal'><span … … 2528 2402 2529 2403 <p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape 2530 id="Picture_x0020_25" o:spid="_x0000_i10 57" type="#_x0000_t75" style='width:269.25pt;2404 id="Picture_x0020_25" o:spid="_x0000_i1048" type="#_x0000_t75" style='width:269.25pt; 2531 2405 height:139.5pt;visibility:visible;mso-wrap-style:square'> 2532 2406 <v:imagedata src="Magnetic-V_files/image062.png" o:title=""/> 2533 2407 </v:shape><![endif]--><![if !vml]><img border=0 width=359 height=186 2534 src="Magnetic-V_files/image0 63.gif" v:shapes="Picture_x0020_25"><![endif]></span></p>2408 src="Magnetic-V_files/image037.gif" v:shapes="Picture_x0020_25"><![endif]></span></p> 2535 2409 2536 2410 <p class=MsoNormal>Press <b style='mso-bidi-font-weight:normal'><span … … 2540 2414 2541 2415 <p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape 2542 id="Picture_x0020_26" o:spid="_x0000_i10 56" type="#_x0000_t75" style='width:265.5pt;2416 id="Picture_x0020_26" o:spid="_x0000_i1047" type="#_x0000_t75" style='width:265.5pt; 2543 2417 height:139.5pt;visibility:visible;mso-wrap-style:square'> 2544 2418 <v:imagedata src="Magnetic-V_files/image064.png" o:title=""/> 2545 2419 </v:shape><![endif]--><![if !vml]><img border=0 width=354 height=186 2546 src="Magnetic-V_files/image 065.gif" v:shapes="Picture_x0020_26"><![endif]></span>.</p>2420 src="Magnetic-V_files/image111.gif" v:shapes="Picture_x0020_26"><![endif]></span>.</p> 2547 2421 2548 2422 <p class=MsoNormal>These seem to be in pairs two (#2 & #8) with no <span 2549 class=SpellE>My</span>, <span class=SpellE>Mz</span> component on one atom and the2550 other two (#3 & #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 <b2423 class=SpellE>My</span>, <span class=SpellE>Mz</span> component on one atom and 2424 the other two (#3 & #4) with no <span class=SpellE>Mx</span> component on 2425 one atom; the other atoms are in general positions and have all three 2426 components allowed. One other point for consideration is that the <span 2427 class=SpellE>Mn</span> oxidation states are in the + 2 to +4 range so the high 2428 spin magnetic moments could be large (4-5<span style='font-family:Symbol'>m</span><sub>B</sub>). 2429 We will still have to try each in turn. Before we start we should go to the <b 2556 2430 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif; 2557 2431 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font: … … 2578 2452 be able to compare them.</p> 2579 2453 2580 <h3 style='margin-left:.5in;text-indent:-.25in;mso-list:l 8level1 lfo12'><![if !supportLists]><span2454 <h3 style='margin-left:.5in;text-indent:-.25in;mso-list:l5 level1 lfo12'><![if !supportLists]><span 2581 2455 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span 2582 2456 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]>Try … … 2591 2465 phase and do <b style='mso-bidi-font-weight:normal'><span style='font-family: 2592 2466 "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>2467 minor-latin;mso-bidi-theme-font:minor-latin'>Compute/Select magnetic/subgroup 2468 phase</span></b>; a popup selection will appear</p> 2595 2469 2596 2470 <p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape 2597 id="Picture_x0020_40" o:spid="_x0000_i10 55" type="#_x0000_t75" style='width:187.5pt;2471 id="Picture_x0020_40" o:spid="_x0000_i1046" type="#_x0000_t75" style='width:187.5pt; 2598 2472 height:155.25pt;visibility:visible;mso-wrap-style:square'> 2599 2473 <v:imagedata src="Magnetic-V_files/image066.png" o:title=""/> 2600 2474 </v:shape><![endif]--><![if !vml]><img border=0 width=250 height=207 2601 src="Magnetic-V_files/image 067.gif" v:shapes="Picture_x0020_40"><![endif]></span></p>2475 src="Magnetic-V_files/image112.gif" v:shapes="Picture_x0020_40"><![endif]></span></p> 2602 2476 2603 2477 <p class=MsoNormal>Select the <b style='mso-bidi-font-weight:normal'><span … … 2610 2484 2611 2485 <p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape 2612 id="Picture_x0020_27" o:spid="_x0000_i10 54" type="#_x0000_t75" style='width:265.5pt;2486 id="Picture_x0020_27" o:spid="_x0000_i1045" type="#_x0000_t75" style='width:265.5pt; 2613 2487 height:139.5pt;visibility:visible;mso-wrap-style:square'> 2614 2488 <v:imagedata src="Magnetic-V_files/image068.png" o:title=""/> 2615 2489 </v:shape><![endif]--><![if !vml]><img border=0 width=354 height=186 2616 src="Magnetic-V_files/image 069.gif" v:shapes="Picture_x0020_27"><![endif]></span></p>2490 src="Magnetic-V_files/image113.gif" v:shapes="Picture_x0020_27"><![endif]></span></p> 2617 2491 2618 2492 <p class=MsoNormal>Press <span class=GramE><b style='mso-bidi-font-weight:normal'><span … … 2621 2495 a new project will be created <b style='mso-bidi-font-weight:normal'><span 2622 2496 style='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> 2497 mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Mn3O4 mag_2.gpx</span></b> 2498 and you will be at the General tab for the new magnetic phase</p> 2626 2499 2627 2500 <p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape 2628 id="Picture_x0020_28" o:spid="_x0000_i10 53" type="#_x0000_t75" style='width:359.25pt;2501 id="Picture_x0020_28" o:spid="_x0000_i1044" type="#_x0000_t75" style='width:359.25pt; 2629 2502 height:201pt;visibility:visible;mso-wrap-style:square'> 2630 2503 <v:imagedata src="Magnetic-V_files/image070.png" o:title=""/> 2631 2504 </v:shape><![endif]--><![if !vml]><img border=0 width=479 height=268 2632 src="Magnetic-V_files/image 071.gif" v:shapes="Picture_x0020_28"><![endif]></span></p>2505 src="Magnetic-V_files/image114.gif" v:shapes="Picture_x0020_28"><![endif]></span></p> 2633 2506 2634 2507 <p class=MsoNormal>Select <b style='mso-bidi-font-weight:normal'><span … … 2646 2519 2647 2520 <p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape 2648 id="Picture_x0020_29" o:spid="_x0000_i10 52" type="#_x0000_t75" style='width:5in;2521 id="Picture_x0020_29" o:spid="_x0000_i1043" type="#_x0000_t75" style='width:5in; 2649 2522 height:111pt;visibility:visible;mso-wrap-style:square'> 2650 2523 <v:imagedata src="Magnetic-V_files/image072.png" o:title=""/> 2651 2524 </v:shape><![endif]--><![if !vml]><img border=0 width=480 height=148 2652 src="Magnetic-V_files/image 073.gif" v:shapes="Picture_x0020_29"><![endif]></span></p>2525 src="Magnetic-V_files/image115.gif" v:shapes="Picture_x0020_29"><![endif]></span></p> 2653 2526 2654 2527 <p class=MsoNormal>Do <b style='mso-bidi-font-weight:normal'><span … … 2670 2543 style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin; 2671 2544 mso-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 2545 cell</span></b> box for each. Now do <b style='mso-bidi-font-weight:normal'><span 2765 2546 style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin; 2766 2547 mso-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> 2548 until convergence (my <span class=SpellE>wR</span>=16.4% after several refinements).</p> 2769 2549 2770 2550 <p class=MsoNormal><b style='mso-bidi-font-weight:normal'><span … … 2774 2554 2775 2555 <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;2556 auto;mso-add-space:auto;text-indent:-.25in;mso-outline-level:3;mso-list:l6 level1 lfo14; 2777 2557 display:none'><![if !supportLists]><b><span style='font-size:13.5pt;mso-fareast-font-family: 2778 2558 "Times New Roman";display:none;mso-hide:all'><span style='mso-list:Ignore'>1.<span … … 2780 2560 style='font-size:13.5pt;display:none;mso-hide:all'><o:p> </o:p></span></b></p> 2781 2561 2782 <h3 style='margin-left:.5in;text-indent:-.25in;mso-list:l 9 level1 lfo13'><![if !supportLists]><span2562 <h3 style='margin-left:.5in;text-indent:-.25in;mso-list:l6 level1 lfo14'><![if !supportLists]><span 2783 2563 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>2.<span 2784 2564 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]>Try … … 2794 2574 style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin; 2795 2575 mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Compute/Select 2796 magnetic phase</span></b>; a popup selection will appear</p>2576 magnetic/subgroup phase</span></b>; a popup selection will appear</p> 2797 2577 2798 2578 <p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape 2799 id="Picture_x0020_41" o:spid="_x0000_i104 5" type="#_x0000_t75" style='width:187.5pt;2579 id="Picture_x0020_41" o:spid="_x0000_i1042" type="#_x0000_t75" style='width:187.5pt; 2800 2580 height:155.25pt;visibility:visible;mso-wrap-style:square'> 2801 2581 <v:imagedata src="Magnetic-V_files/image066.png" o:title=""/> 2802 2582 </v:shape><![endif]--><![if !vml]><img border=0 width=250 height=207 2803 src="Magnetic-V_files/image 086.gif" v:shapes="Picture_x0020_41"><![endif]></span><o:p></o:p></p>2583 src="Magnetic-V_files/image112.gif" v:shapes="Picture_x0020_41"><![endif]></span></p> 2804 2584 2805 2585 <p class=MsoNormal>Weve done the 1<sup>st</sup> one; now pick the <b … … 2809 2589 normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font: 2810 2590 minor-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>2591 A new popup will appear</p> 2812 2592 2813 2593 <p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape 2814 id="Picture_x0020_42" o:spid="_x0000_i104 4" type="#_x0000_t75" style='width:269.25pt;2594 id="Picture_x0020_42" o:spid="_x0000_i1041" type="#_x0000_t75" style='width:269.25pt; 2815 2595 height:139.5pt;visibility:visible;mso-wrap-style:square'> 2816 2596 <v:imagedata src="Magnetic-V_files/image087.png" o:title=""/> 2817 2597 </v:shape><![endif]--><![if !vml]><img border=0 width=359 height=186 2818 src="Magnetic-V_files/image 088.gif" v:shapes="Picture_x0020_42"><![endif]></span><o:p></o:p></p>2598 src="Magnetic-V_files/image116.gif" v:shapes="Picture_x0020_42"><![endif]></span></p> 2819 2599 2820 2600 <p class=MsoNormal>Press <span class=GramE><b style='mso-bidi-font-weight:normal'><span … … 2823 2603 a new project will be created <b style='mso-bidi-font-weight:normal'><span 2824 2604 style='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> 2605 mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Mn3O4 2606 mag_3.gpx</span></b> and you will be at the General tab for the new magnetic 2607 phase</p> 2827 2608 2828 2609 <p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape 2829 id="Picture_x0020_43" o:spid="_x0000_i104 3" type="#_x0000_t75" style='width:366.75pt;2610 id="Picture_x0020_43" o:spid="_x0000_i1040" type="#_x0000_t75" style='width:366.75pt; 2830 2611 height:207pt;visibility:visible;mso-wrap-style:square'> 2831 2612 <v:imagedata src="Magnetic-V_files/image089.png" o:title=""/> 2832 2613 </v:shape><![endif]--><![if !vml]><img border=0 width=489 height=276 2833 src="Magnetic-V_files/image 090.gif" v:shapes="Picture_x0020_43"><![endif]></span><o:p></o:p></p>2614 src="Magnetic-V_files/image117.gif" v:shapes="Picture_x0020_43"><![endif]></span></p> 2834 2615 2835 2616 <p class=MsoNormal>Select <b style='mso-bidi-font-weight:normal'><span … … 2843 2624 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif; 2844 2625 mso-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>2626 minor-latin'> My <span class=SpellE>Mz</span></span></b> allowed for all 4 atoms; 2627 it should look like</p> 2847 2628 2848 2629 <p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape 2849 id="Picture_x0020_44" o:spid="_x0000_i10 42" type="#_x0000_t75" style='width:365.25pt;2630 id="Picture_x0020_44" o:spid="_x0000_i1039" type="#_x0000_t75" style='width:365.25pt; 2850 2631 height:91.5pt;visibility:visible;mso-wrap-style:square'> 2851 2632 <v:imagedata src="Magnetic-V_files/image091.png" o:title=""/> 2852 2633 </v:shape><![endif]--><![if !vml]><img border=0 width=487 height=122 2853 src="Magnetic-V_files/image 092.gif" v:shapes="Picture_x0020_44"><![endif]></span><o:p></o:p></p>2634 src="Magnetic-V_files/image118.gif" v:shapes="Picture_x0020_44"><![endif]></span></p> 2854 2635 2855 2636 <p class=MsoNormal>Do <b style='mso-bidi-font-weight:normal'><span 2856 2637 style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin; 2857 2638 mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Calculate/Refine</span></b> 2858 for Scale & 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 m inor-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 m inor-latin'>Calculate/Refine</span></b> 2-3 times to convergence (<span2865 class=SpellE>wR</span>=20.9%).<o:p></o:p></p>2639 for Scale & Background for 2 data sets (<span class=SpellE>wR</span> = 2640 25.1%). Set refine for all <span class=SpellE>Mn</span> atoms to <b 2641 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif; 2642 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font: 2643 minor-latin'>M</span></b> and do <b style='mso-bidi-font-weight:normal'><span 2644 style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin; 2645 mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Calculate/Refine</span></b> 2646 2-3 times to convergence (<span class=SpellE>wR</span>=20.9%).</p> 2866 2647 2867 2648 <p class=MsoNormal>Next select the <b style='mso-bidi-font-weight:normal'><span … … 2871 2652 style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin; 2872 2653 mso-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 2654 cell</span></b> box for each. Now do <b style='mso-bidi-font-weight:normal'><span 2899 2655 style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin; 2900 2656 mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Calculate/Refine</span></b> 2901 2657 until convergence (my <span class=SpellE>wR</span>=16.9% after several 2902 refinements).< o:p></o:p></p>2658 refinements).</p> 2903 2659 2904 2660 <p class=MsoNormal><b style='mso-bidi-font-weight:normal'><span 2905 2661 style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin; 2906 2662 mso-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:l 9 level1 lfo13'><![if !supportLists]><span2663 the 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 2910 2666 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>3.<span 2911 2667 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]>Try 2912 <span class=SpellE>Pbna</span> (#4)< o:p></o:p></h3>2668 <span class=SpellE>Pbna</span> (#4)</h3> 2913 2669 2914 2670 <p class=MsoNormal>To begin, be sure <b style='mso-bidi-font-weight:normal'><span … … 2921 2677 style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin; 2922 2678 mso-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>2679 magnetic/subgroup phase</span></b>; a popup selection will appear</p> 2924 2680 2925 2681 <p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape 2926 id="Picture_x0020_46" o:spid="_x0000_i10 40" type="#_x0000_t75" style='width:187.5pt;2682 id="Picture_x0020_46" o:spid="_x0000_i1038" type="#_x0000_t75" style='width:187.5pt; 2927 2683 height:155.25pt;visibility:visible;mso-wrap-style:square'> 2928 2684 <v:imagedata src="Magnetic-V_files/image066.png" o:title=""/> 2929 2685 </v:shape><![endif]--><![if !vml]><img border=0 width=250 height=207 2930 src="Magnetic-V_files/image 086.gif" v:shapes="Picture_x0020_46"><![endif]></span><o:p></o:p></p>2686 src="Magnetic-V_files/image112.gif" v:shapes="Picture_x0020_46"><![endif]></span></p> 2931 2687 2932 2688 <p class=MsoNormal>Weve done the 1<sup>st</sup> two; now pick the <b … … 2936 2692 style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin; 2937 2693 mso-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>2694 A new popup will appear</p> 2939 2695 2940 2696 <p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape 2941 id="Picture_x0020_51" o:spid="_x0000_i103 9" type="#_x0000_t75" style='width:269.25pt;2697 id="Picture_x0020_51" o:spid="_x0000_i1037" type="#_x0000_t75" style='width:269.25pt; 2942 2698 height:139.5pt;visibility:visible;mso-wrap-style:square'> 2943 2699 <v:imagedata src="Magnetic-V_files/image095.png" o:title=""/> 2944 2700 </v:shape><![endif]--><![if !vml]><img border=0 width=359 height=186 2945 src="Magnetic-V_files/image 096.gif" v:shapes="Picture_x0020_51"><![endif]></span><o:p></o:p></p>2701 src="Magnetic-V_files/image119.gif" v:shapes="Picture_x0020_51"><![endif]></span></p> 2946 2702 2947 2703 <p class=MsoNormal>Press <span class=GramE><b style='mso-bidi-font-weight:normal'><span … … 2950 2706 a new project will be created <b style='mso-bidi-font-weight:normal'><span 2951 2707 style='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> 2708 mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Mn3O4 2709 mag_4.gpx</span></b> and you will be at the General tab for the new magnetic 2710 phase</p> 2954 2711 2955 2712 <p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape 2956 id="Picture_x0020_52" o:spid="_x0000_i103 8" type="#_x0000_t75" style='width:358.5pt;2713 id="Picture_x0020_52" o:spid="_x0000_i1036" type="#_x0000_t75" style='width:358.5pt; 2957 2714 height:206.25pt;visibility:visible;mso-wrap-style:square'> 2958 2715 <v:imagedata src="Magnetic-V_files/image097.png" o:title=""/> 2959 2716 </v:shape><![endif]--><![if !vml]><img border=0 width=478 height=275 2960 src="Magnetic-V_files/image 098.gif" v:shapes="Picture_x0020_52"><![endif]></span><o:p></o:p></p>2717 src="Magnetic-V_files/image120.gif" v:shapes="Picture_x0020_52"><![endif]></span></p> 2961 2718 2962 2719 <p class=MsoNormal>Select <b style='mso-bidi-font-weight:normal'><span … … 2971 2728 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font: 2972 2729 minor-latin'> My <span class=SpellE>Mz</span></span></b> allowed for all 4 2973 atoms; it should look like< o:p></o:p></p>2730 atoms; it should look like</p> 2974 2731 2975 2732 <p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape 2976 id="Picture_x0020_53" o:spid="_x0000_i103 7" type="#_x0000_t75" style='width:355.5pt;2733 id="Picture_x0020_53" o:spid="_x0000_i1035" type="#_x0000_t75" style='width:355.5pt; 2977 2734 height:94.5pt;visibility:visible;mso-wrap-style:square'> 2978 2735 <v:imagedata src="Magnetic-V_files/image099.png" o:title=""/> 2979 2736 </v:shape><![endif]--><![if !vml]><img border=0 width=474 height=126 2980 src="Magnetic-V_files/image1 00.gif" v:shapes="Picture_x0020_53"><![endif]></span><o:p></o:p></p>2737 src="Magnetic-V_files/image121.gif" v:shapes="Picture_x0020_53"><![endif]></span></p> 2981 2738 2982 2739 <p class=MsoNormal>Do <b style='mso-bidi-font-weight:normal'><span 2983 2740 style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin; 2984 2741 mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Calculate/Refine</span></b> 2985 for Scale & 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 m inor-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 m inor-latin'>Calculate/Refine</span></b> 2-3 times to convergence (<span2992 class=SpellE>wR</span>=19.9%).<o:p></o:p></p>2742 for Scale & Background for 2 data sets (<span class=SpellE>wR</span> = 2743 25.9%). Set refine for all <span class=SpellE>Mn</span> atoms to <b 2744 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif; 2745 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font: 2746 minor-latin'>M</span></b> and do <b style='mso-bidi-font-weight:normal'><span 2747 style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin; 2748 mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Calculate/Refine</span></b> 2749 2-3 times to convergence (<span class=SpellE>wR</span>=19.9%).</p> 2993 2750 2994 2751 <p class=MsoNormal>Next select the <b style='mso-bidi-font-weight:normal'><span … … 2998 2755 style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin; 2999 2756 mso-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 2757 cell</span></b> box for each. Now do <b style='mso-bidi-font-weight:normal'><span 3023 2758 style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin; 3024 2759 mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Calculate/Refine</span></b> 3025 2760 until convergence (my <span class=SpellE>wR</span>=15.8% after several 3026 refinements).< o:p></o:p></p>2761 refinements).</p> 3027 2762 3028 2763 <p class=MsoNormal><b style='mso-bidi-font-weight:normal'><span 3029 2764 style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin; 3030 2765 mso-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:l 9 level1 lfo13'><![if !supportLists]><span2766 the 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 3034 2769 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>4.<span 3035 2770 style='font:7.0pt "Times New Roman"'> </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> 3037 2772 3038 2773 <p class=MsoNormal>To begin, be sure <b style='mso-bidi-font-weight:normal'><span … … 3045 2780 style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin; 3046 2781 mso-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>2782 magnetic/subgroup phase</span></b>; a popup selection will appear</p> 3048 2783 3049 2784 <p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape 3050 id="Picture_x0020_59" o:spid="_x0000_i103 5" type="#_x0000_t75" style='width:187.5pt;2785 id="Picture_x0020_59" o:spid="_x0000_i1034" type="#_x0000_t75" style='width:187.5pt; 3051 2786 height:155.25pt;visibility:visible;mso-wrap-style:square'> 3052 2787 <v:imagedata src="Magnetic-V_files/image066.png" o:title=""/> 3053 2788 </v:shape><![endif]--><![if !vml]><img border=0 width=250 height=207 3054 src="Magnetic-V_files/image 086.gif" v:shapes="Picture_x0020_59"><![endif]></span><o:p></o:p></p>2789 src="Magnetic-V_files/image122.gif" v:shapes="Picture_x0020_59"><![endif]></span></p> 3055 2790 3056 2791 <p class=MsoNormal>Weve done the 1<sup>st</sup> three; now pick the <b … … 3060 2795 normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font: 3061 2796 minor-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>2797 A new popup will appear</p> 3063 2798 3064 2799 <p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape 3065 id="Picture_x0020_64" o:spid="_x0000_i103 4" type="#_x0000_t75" style='width:265.5pt;2800 id="Picture_x0020_64" o:spid="_x0000_i1033" type="#_x0000_t75" style='width:265.5pt; 3066 2801 height:139.5pt;visibility:visible;mso-wrap-style:square'> 3067 2802 <v:imagedata src="Magnetic-V_files/image103.png" o:title=""/> 3068 2803 </v:shape><![endif]--><![if !vml]><img border=0 width=354 height=186 3069 src="Magnetic-V_files/image1 04.gif" v:shapes="Picture_x0020_64"><![endif]></span><o:p></o:p></p>2804 src="Magnetic-V_files/image123.gif" v:shapes="Picture_x0020_64"><![endif]></span></p> 3070 2805 3071 2806 <p class=MsoNormal>Press <span class=GramE><b style='mso-bidi-font-weight:normal'><span … … 3074 2809 a new project will be created <b style='mso-bidi-font-weight:normal'><span 3075 2810 style='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> 2811 mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Mn3O4 2812 mag_4.gpx</span></b> and you will be at the General tab for the new magnetic 2813 phase</p> 3078 2814 3079 2815 <p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape 3080 id="Picture_x0020_65" o:spid="_x0000_i103 3" type="#_x0000_t75" style='width:359.25pt;2816 id="Picture_x0020_65" o:spid="_x0000_i1032" type="#_x0000_t75" style='width:359.25pt; 3081 2817 height:203.25pt;visibility:visible;mso-wrap-style:square'> 3082 2818 <v:imagedata src="Magnetic-V_files/image105.png" o:title=""/> 3083 2819 </v:shape><![endif]--><![if !vml]><img border=0 width=479 height=271 3084 src="Magnetic-V_files/image1 06.gif" v:shapes="Picture_x0020_65"><![endif]></span><o:p></o:p></p>2820 src="Magnetic-V_files/image124.gif" v:shapes="Picture_x0020_65"><![endif]></span></p> 3085 2821 3086 2822 <p class=MsoNormal>Select <b style='mso-bidi-font-weight:normal'><span … … 3095 2831 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font: 3096 2832 minor-latin'> My <span class=SpellE>Mz</span></span></b> allowed for all 4 3097 atoms; it should look like< o:p></o:p></p>2833 atoms; it should look like</p> 3098 2834 3099 2835 <p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape 3100 id="Picture_x0020_67" o:spid="_x0000_i103 2" type="#_x0000_t75" style='width:356.25pt;2836 id="Picture_x0020_67" o:spid="_x0000_i1031" type="#_x0000_t75" style='width:356.25pt; 3101 2837 height:90pt;visibility:visible;mso-wrap-style:square'> 3102 2838 <v:imagedata src="Magnetic-V_files/image107.png" o:title=""/> 3103 2839 </v:shape><![endif]--><![if !vml]><img border=0 width=475 height=120 3104 src="Magnetic-V_files/image1 08.gif" v:shapes="Picture_x0020_67"><![endif]></span><o:p></o:p></p>2840 src="Magnetic-V_files/image125.gif" v:shapes="Picture_x0020_67"><![endif]></span></p> 3105 2841 3106 2842 <p class=MsoNormal>Do <b style='mso-bidi-font-weight:normal'><span 3107 2843 style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin; 3108 2844 mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Calculate/Refine</span></b> 3109 for Scale & 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 m inor-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 m inor-latin'>Calculate/Refine</span></b> 2-3 times to convergence (<span3116 class=SpellE>wR</span>=22.7%).<o:p></o:p></p>2845 for Scale & Background for 2 data sets (<span class=SpellE>wR</span> = 2846 28.8%). Set refine for all <span class=SpellE>Mn</span> atoms to <b 2847 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif; 2848 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font: 2849 minor-latin'>M</span></b> and do <b style='mso-bidi-font-weight:normal'><span 2850 style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin; 2851 mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Calculate/Refine</span></b> 2852 2-3 times to convergence (<span class=SpellE>wR</span>=22.7%).</p> 3117 2853 3118 2854 <p class=MsoNormal>Next select the <b style='mso-bidi-font-weight:normal'><span … … 3122 2858 style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin; 3123 2859 mso-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 2860 cell</span></b> box for each. Now do <b style='mso-bidi-font-weight:normal'><span 3148 2861 style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin; 3149 2862 mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Calculate/Refine</span></b> 3150 2863 until 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> 2864 refinements).</p> 2865 2866 <p class=MsoNormal>Save the project; we may look at it later for more refinement.</p> 3155 2867 3156 2868 <h3>Review results and complete refinement</h3> … … 3169 2881 <v:imagedata src="Magnetic-V_files/image134.png" o:title=""/> 3170 2882 </v:shape><![endif]--><![if !vml]><img border=0 width=480 height=426 3171 src="Magnetic-V_files/image1 35.gif" v:shapes="Picture_x0020_68"><![endif]></span></p>2883 src="Magnetic-V_files/image126.gif" v:shapes="Picture_x0020_68"><![endif]></span></p> 3172 2884 3173 2885 <p class=MsoNormal>The principal problem seems to be peak positions; the … … 3179 2891 <v:imagedata src="Magnetic-V_files/image136.png" o:title=""/> 3180 2892 </v:shape><![endif]--><![if !vml]><img border=0 width=480 height=126 3181 src="Magnetic-V_files/image1 37.gif" v:shapes="Picture_x0020_69"><![endif]></span><o:p></o:p></p>2893 src="Magnetic-V_files/image127.gif" v:shapes="Picture_x0020_69"><![endif]></span></p> 3182 2894 3183 2895 <p class=MsoNormal>Looking at the magnetic moment components, it appears that <span … … 3202 2914 <v:imagedata src="Magnetic-V_files/image138.png" o:title=""/> 3203 2915 </v:shape><![endif]--><![if !vml]><img border=0 width=672 height=337 3204 src="Magnetic-V_files/image1 39.gif" v:shapes="Picture_x0020_70"><![endif]></span></p>2916 src="Magnetic-V_files/image128.gif" v:shapes="Picture_x0020_70"><![endif]></span></p> 3205 2917 3206 2918 <p class=MsoNormal>Use <span class=SpellE><b style='mso-bidi-font-weight:normal'><span … … 3211 2923 3212 2924 <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/image1 40.png" o:title=""/>3216 </v:shape><![endif]--><![if !vml]><img border=0 width= 592 height=5843217 src="Magnetic-V_files/image1 41.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 2929 src="Magnetic-V_files/image130.gif" v:shapes="Picture_x0020_57"><![endif]></span></p> 3218 2930 3219 2931 <p class=MsoNormal>Do <b style='mso-bidi-font-weight:normal'><span … … 3258 2970 <v:imagedata src="Magnetic-V_files/image142.png" o:title=""/> 3259 2971 </v:shape><![endif]--><![if !vml]><img border=0 width=594 height=447 3260 src="Magnetic-V_files/image1 43.gif" v:shapes="Picture_x0020_72"><![endif]></span><br>2972 src="Magnetic-V_files/image131.gif" v:shapes="Picture_x0020_72"><![endif]></span><br> 3261 2973 <span class=GramE>and</span> set the refine boxes for <b style='mso-bidi-font-weight: 3262 2974 normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font: … … 3298 3010 <v:imagedata src="Magnetic-V_files/image144.png" o:title=""/> 3299 3011 </v:shape><![endif]--><![if !vml]><img border=0 width=482 height=428 3300 src="Magnetic-V_files/image1 45.gif" v:shapes="Picture_x0020_73"><![endif]></span></p>3012 src="Magnetic-V_files/image132.gif" v:shapes="Picture_x0020_73"><![endif]></span></p> 3301 3013 3302 3014 <p class=MsoNormal>Ive colored the tetrahedral <span class=SpellE>Mn</span> … … 3310 3022 the popup). Then do <b style='mso-bidi-font-weight:normal'><span 3311 3023 style='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 & Nielsen but with a properly selected magnetic space group, <span 3318 class=SpellE>Pbna</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> 3024 mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Edit 3025 Figure/Atom color</span></b>; select the color from the pallet. The tetrahedral 3026 ones are ordered aligned <span class=SpellE>ferromagnetically</span> along the 3027 doubled b-axis while the rest are in two intersecting ferromagnetic layers to 3028 give an overall antiferromagnetic structure. This arrangement is essentially 3029 that of Jensen & Nielsen but with a properly selected magnetic space group, 3030 <span class=SpellE>Pbna</span>, as a subgroup of I4<sub>1</sub>/<span 3031 class=SpellE>amd</span>, and associated set of unique magnetic <span 3032 class=SpellE>Mn</span> atoms. This completes this tutorial, you can save the 3033 project if you wish.</p> 3321 3034 3322 3035 </div> -
Tutorials/Magnetic-V/Magnetic-V_files/filelist.xml
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Tutorials/Magnetic-V/Magnetic-V_files/props107.xml
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