Changeset 3642


Ignore:
Timestamp:
Oct 3, 2018 2:23:00 PM (5 years ago)
Author:
vondreele
Message:

update tutorial

Location:
Tutorials/Magnetic-III
Files:
33 added
3 edited

Legend:

Unmodified
Added
Removed

  • Tutorials/Magnetic-III/Magnetic-III.htm

    r3635 r3642  
    2323  <o:Author>Von Dreele</o:Author>
    2424  <o:LastAuthor>vondreele</o:LastAuthor>
    25   <o:Revision>17</o:Revision>
    26   <o:TotalTime>562</o:TotalTime>
     25  <o:Revision>20</o:Revision>
     26  <o:TotalTime>589</o:TotalTime>
    2727  <o:Created>2012-05-05T14:50:00Z</o:Created>
    28   <o:LastSaved>2018-10-01T13:53:00Z</o:LastSaved>
    29   <o:Pages>19</o:Pages>
    30   <o:Words>2164</o:Words>
    31   <o:Characters>12339</o:Characters>
    32   <o:Lines>102</o:Lines>
    33   <o:Paragraphs>28</o:Paragraphs>
    34   <o:CharactersWithSpaces>14475</o:CharactersWithSpaces>
     28  <o:LastSaved>2018-10-03T19:22:00Z</o:LastSaved>
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     34  <o:CharactersWithSpaces>14626</o:CharactersWithSpaces>
    3535  <o:Version>16.00</o:Version>
    3636 </o:DocumentProperties>
    … …  
    4040<!--[if gte mso 9]><xml>
    4141 <w:WordDocument>
    42   <w:View>Print</w:View>
    43   <w:Zoom>95</w:Zoom>
     42  <w:Zoom>108</w:Zoom>
    4443  <w:SpellingState>Clean</w:SpellingState>
    4544  <w:GrammarState>Clean</w:GrammarState>
    … …  
    12831282<h2>Introduction</h2>
    12841283
    1285 <p class=MsoNormal>In this and subsequent tutorials, we will show how GSAS-II
    1286 makes use of the Bilbao crystallographic server (<a
    1287 href="http://www.cryst.ehu.es/">www.cryst.ehu.es/</a>) <i style='mso-bidi-font-style:
    1288 normal'>Magnetic Symmetry and Applications</i> routine k-SUBGROUPSMAG (<a
    1289 href="http://iopscience.iop.org/0953-8984/28/28/286001"><span style='font-size:
    1290 10.0pt;font-family:"Arial",sans-serif'>Perez-Mato, JM; <span class=SpellE>Gallego</span>,
    1291 SV; <span class=SpellE>Elcoro</span>, L; <span class=SpellE>Tasci</span>, E and
    1292 <span class=SpellE>Aroyo</span>, MI, <i>J. of Phys.: <span class=SpellE>Condens</span>
    1293 Matter</i> (2016), <b>28</b>:28601</span></a>) to determine a magnetic crystal
    1294 structure with a non-zero propagation vector. If you have not done so already,
    1295 you may wish to do the Simple Magnetic Structures tutorial first as it contains
    1296 some background information that will not be covered here. It is also helpful
    1297 to do parts I and II of the series of Magnetic Structures tutorials. To make
    1298 this work, your computer must have an internet connection for GSAS-II to access
    1299 this site. (We will supply the project file that results after k-SUBGROUPSMAG
    1300 is called in case you lack internet access).</p>
     1284<p class=MsoNormal>In this tutorials, we continue showing how GSAS-II makes use
     1285of the Bilbao crystallographic server (<a href="http://www.cryst.ehu.es/">www.cryst.ehu.es/</a>)
     1286<i style='mso-bidi-font-style:normal'>Magnetic Symmetry and Applications</i> routine
     1287k-SUBGROUPSMAG (<a href="http://iopscience.iop.org/0953-8984/28/28/286001"><span
     1288style='font-size:10.0pt;font-family:"Arial",sans-serif'>Perez-Mato, JM; <span
     1289class=SpellE>Gallego</span>, SV; <span class=SpellE>Elcoro</span>, L; <span
     1290class=SpellE>Tasci</span>, E and <span class=SpellE>Aroyo</span>, MI, <i>J. of
     1291Phys.: <span class=SpellE>Condens</span> Matter</i> (2016), <b>28</b>:28601</span></a>)
     1292while determining a magnetic crystal structure with a non-zero propagation
     1293vector. If you have not done so already, you may wish to do the Simple Magnetic
     1294Structures tutorial first as it contains some background information that will
     1295not be covered here. It is also helpful to do parts I and II of the series of
     1296Magnetic Structures tutorials. To make this work, your computer must have an
     1297internet connection for GSAS-II to access this site. (We will supply the
     1298project file that results after k-SUBGROUPSMAG is called in case you lack
     1299internet access).</p>
    13011300
    13021301<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shapetype
    … …  
    13271326
    13281327<p class=MsoNormal>In this example, we will determine the magnetic structure
    1329 for Ba<sub>6</sub>Co<sub>6</sub>ClO<sub>16</sub> from neutron data taken on the
    1330 D1b diffractometer (ILL, Grenoble, France) at 1.4K and &#955;=2.394 Å and is
    1331 based on Example 12.2 in the Jana2006 Cookbook (<span class=SpellE>Dušek</span>,
     1328for Ba<sub>6</sub>Co<sub>6</sub>ClO<sub>15.5</sub> from neutron data taken on
     1329the D1b diffractometer (ILL, Grenoble, France) at 1.4K and &#955;=2.394 Å and
     1330is based on Example 12.2 in the Jana2006 Cookbook (<span class=SpellE>Dušek</span>,
    13321331et al., 2017).<span style='mso-spacerun:yes'>  </span>Its magnetic structure
    13331332was originally determined by <span class=SpellE>Mentré</span>, et al. (<span
    … …  
    13451344EN-US;mso-bidi-language:AR-SA'><!--[if gte vml 1]><v:shape id="_x0000_i1025"
    13461345 type="#_x0000_t75" style='width:6.75pt;height:14.25pt'>
    1347  <v:imagedata src="Magnetic-III_files/image035.png" o:title="" chromakey="white"/>
     1346 <v:imagedata src="Magnetic-III_files/image006.png" o:title="" chromakey="white"/>
    13481347</v:shape><![endif]--><![if !vml]><img width=9 height=19
    1349 src="Magnetic-III_files/image036.gif" v:shapes="_x0000_i1025"><![endif]></span><![endif]>m2
     1348src="Magnetic-III_files/image008.gif" v:shapes="_x0000_i1025"><![endif]></span><![endif]>m2
    13501349with a= 5.64870 Å and c= 5.64870 Å. From the structure drawing above, you can
    13511350see a tetrameric string of face sharing CoO<sub>6</sub> <span class=SpellE>octahedra</span>
    … …  
    14321431 <v:imagedata src="Magnetic-III_files/image003.png" o:title=""/>
    14331432</v:shape><![endif]--><![if !vml]><img border=0 width=432 height=266
    1434 src="Magnetic-III_files/image057.gif" v:shapes="Picture_x0020_5"><![endif]></span></p>
     1433src="Magnetic-III_files/image021.gif" v:shapes="Picture_x0020_5"><![endif]></span></p>
    14351434
    14361435<p class=MsoNormal style='margin-left:.5in'><span class=GramE>and</span> the
    … …  
    14421441 <v:imagedata src="Magnetic-III_files/image005.png" o:title=""/>
    14431442</v:shape><![endif]--><![if !vml]><img border=0 width=433 height=447
    1444 src="Magnetic-III_files/image058.gif" v:shapes="Picture_x0020_6"><![endif]></span></p>
     1443src="Magnetic-III_files/image025.gif" v:shapes="Picture_x0020_6"><![endif]></span></p>
    14451444
    14461445<p class=MsoNormal style='margin-left:.5in'>We will use the default limits.</p>
    … …  
    14541453mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
    14551454minor-latin'>Import/Phase/from CIF file</span></b> menu item to read the phase
    1456 information for Ba<sub>6</sub>Co<sub>6</sub>ClO<sub>16</sub> into the current
     1455information for Ba<sub>6</sub>Co<sub>6</sub>ClO<sub>15.5</sub> into the current
    14571456GSAS-II project. The file you want is <b style='mso-bidi-font-weight:normal'><span
    14581457style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    … …  
    15021501 <v:imagedata src="Magnetic-III_files/image007.png" o:title=""/>
    15031502</v:shape><![endif]--><![if !vml]><img border=0 width=430 height=235
    1504 src="Magnetic-III_files/image059.gif" v:shapes="Picture_x0020_7"><![endif]></span></p>
     1503src="Magnetic-III_files/image057.gif" v:shapes="Picture_x0020_7"><![endif]></span></p>
    15051504
    15061505<h3>Step 3. Check powder pattern indexing</h3>
    … …  
    15081507<p class=MsoNormal>Here the objective is to determine how the reflection
    15091508positions generated from the chemical (“nuclear”) crystal structure lattice
    1510 match up with the peaks observed for this antiferromagnet. </p>
    1511 
    1512 <p class=MsoNormal>Select <b style='mso-bidi-font-weight:normal'><span
    1513 style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    1514 mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Unit Cells
    1515 List</span></b> from the tree entries under the histogram (begins with PWDR);
    1516 the Indexing controls will be shown<br>
     1509match up with the peaks observed for this antiferromagnet. Select <b
     1510style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
     1511mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
     1512minor-latin'>Unit Cells List</span></b> from the tree entries under the
     1513histogram (begins with PWDR); the Indexing controls will be shown<br>
    15171514<span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_8"
    15181515 o:spid="_x0000_i1051" type="#_x0000_t75" style='width:359.25pt;height:121.5pt;
    … …  
    15201517 <v:imagedata src="Magnetic-III_files/image009.png" o:title=""/>
    15211518</v:shape><![endif]--><![if !vml]><img border=0 width=479 height=162
    1522 src="Magnetic-III_files/image060.gif" v:shapes="Picture_x0020_8"><![endif]></span></p>
     1519src="Magnetic-III_files/image058.gif" v:shapes="Picture_x0020_8"><![endif]></span></p>
    15231520
    15241521<p class=MsoNormal>This can use lattice parameters &amp; space groups to
    … …  
    15471544 <v:imagedata src="Magnetic-III_files/image011.png" o:title=""/>
    15481545</v:shape><![endif]--><![if !vml]><img border=0 width=477 height=152
    1549 src="Magnetic-III_files/image061.gif" v:shapes="Picture_x0020_9"><![endif]></span></p>
     1546src="Magnetic-III_files/image059.gif" v:shapes="Picture_x0020_9"><![endif]></span></p>
    15501547
    15511548<p class=MsoNormal><span class=GramE>showing</span> the lattice constants for
    1552 Ba<sub>6</sub>Co<sub>6</sub>ClO<sub>16</sub> you had obtained from the <span
     1549Ba<sub>6</sub>Co<sub>6</sub>ClO<sub>15.5</sub> you had obtained from the <span
    15531550class=SpellE>cif</span> file and the powder pattern will change showing the
    15541551lines for P <!--[if gte msEquation 12]><m:oMath><m:acc><m:accPr><m:chr m:val="&#773;"/><span
    … …  
    15621559EN-US;mso-bidi-language:AR-SA'><!--[if gte vml 1]><v:shape id="_x0000_i1025"
    15631560 type="#_x0000_t75" style='width:6.75pt;height:14.25pt'>
    1564  <v:imagedata src="Magnetic-III_files/image035.png" o:title="" chromakey="white"/>
     1561 <v:imagedata src="Magnetic-III_files/image006.png" o:title="" chromakey="white"/>
    15651562</v:shape><![endif]--><![if !vml]><img width=9 height=19
    1566 src="Magnetic-III_files/image036.gif" v:shapes="_x0000_i1025"><![endif]></span><![endif]>m2
     1563src="Magnetic-III_files/image008.gif" v:shapes="_x0000_i1025"><![endif]></span><![endif]>m2
    15671564and those lattice parameters. </p>
    15681565
    … …  
    15751572 <v:imagedata src="Magnetic-III_files/image013.png" o:title=""/>
    15761573</v:shape><![endif]--><![if !vml]><img border=0 width=473 height=488
    1577 src="Magnetic-III_files/image062.gif" v:shapes="Picture_x0020_10"><![endif]></span></b></p>
     1574src="Magnetic-III_files/image060.gif" v:shapes="Picture_x0020_10"><![endif]></span></b></p>
    15781575
    15791576<p class=MsoNormal>I’ve expanded &amp; shifted the plot slightly to see that a
    … …  
    15881585EN-US;mso-bidi-language:AR-SA'><!--[if gte vml 1]><v:shape id="_x0000_i1025"
    15891586 type="#_x0000_t75" style='width:6.75pt;height:14.25pt'>
    1590  <v:imagedata src="Magnetic-III_files/image035.png" o:title="" chromakey="white"/>
     1587 <v:imagedata src="Magnetic-III_files/image006.png" o:title="" chromakey="white"/>
    15911588</v:shape><![endif]--><![if !vml]><img width=9 height=19
    1592 src="Magnetic-III_files/image036.gif" v:shapes="_x0000_i1025"><![endif]></span><![endif]>m2
     1589src="Magnetic-III_files/image008.gif" v:shapes="_x0000_i1025"><![endif]></span><![endif]>m2
    15931590lacks space group extinctions so there is no need to change it as in previous
    15941591tutorials) and lattice. Antiferromagnetic ordering may force an increase in the
    … …  
    15991596described by a “propagation vector” (<span class=SpellE>kx<span class=GramE>,ky,kz</span></span>)
    16001597consisting of fractions (1/2, 1/3, etc.). To explore this possibility here, we
    1601 need to try doubling either <span class=GramE>a or</span> c axis and see the
    1602 effect on the powder pattern indexing. To try a-axis doubling add “<b
    1603 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    1604 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
    1605 minor-latin'>*2</span></b>” to the end of the a-axis value; it will quickly
    1606 change to</p>
     1598need to try doubling either a- or c-axis and see the effect on the powder
     1599pattern indexing. To try a-axis doubling add “<b style='mso-bidi-font-weight:
     1600normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
     1601minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>*2</span></b>”
     1602to the end of the a-axis value; it will quickly change to</p>
    16071603
    16081604<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    … …  
    16111607 <v:imagedata src="Magnetic-III_files/image015.png" o:title=""/>
    16121608</v:shape><![endif]--><![if !vml]><img border=0 width=476 height=152
    1613 src="Magnetic-III_files/image063.gif" v:shapes="Picture_x0020_11"><![endif]></span></p>
     1609src="Magnetic-III_files/image061.gif" v:shapes="Picture_x0020_11"><![endif]></span></p>
    16141610
    16151611<p class=MsoNormal>Notice that the a-axis (11.2974) is now twice the original
    … …  
    16211617 <v:imagedata src="Magnetic-III_files/image017.png" o:title=""/>
    16221618</v:shape><![endif]--><![if !vml]><img border=0 width=475 height=489
    1623 src="Magnetic-III_files/image064.gif" v:shapes="Picture_x0020_12"><![endif]></span></p>
     1619src="Magnetic-III_files/image062.gif" v:shapes="Picture_x0020_12"><![endif]></span></p>
    16241620
    16251621<p class=MsoNormal>Clearly that did not index all the observed peaks, so we
    … …  
    16381634 <v:imagedata src="Magnetic-III_files/image019.png" o:title=""/>
    16391635</v:shape><![endif]--><![if !vml]><img border=0 width=480 height=493
    1640 src="Magnetic-III_files/image065.gif" v:shapes="Picture_x0020_13"><![endif]></span></p>
     1636src="Magnetic-III_files/image063.gif" v:shapes="Picture_x0020_13"><![endif]></span></p>
    16411637
    16421638<p class=MsoNormal>In this case every powder peak is indexed so a doubling of
    … …  
    16491645style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    16501646mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Load cell</span></b>
    1651 operation, because the next step requires the chemical cell and space group to
    1652 be entered here (<b style='mso-bidi-font-weight:normal'><span style='font-family:
    1653 "Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
    1654 minor-latin;mso-bidi-theme-font:minor-latin'>VERY IMPORTANT!</span></b>)</p>
     1647operation, because the next step requires the correct chemical cell and space
     1648group to be entered here (<b style='mso-bidi-font-weight:normal'><span
     1649style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
     1650mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>VERY
     1651IMPORTANT!</span></b>)</p>
    16551652
    16561653<h3>Step 4. Run k-SUBGROUPSMAG</h3>
    … …  
    16641661
    16651662<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    1666  id="Picture_x0020_14" o:spid="_x0000_i1045" type="#_x0000_t75" style='width:166.5pt;
    1667  height:278.25pt;visibility:visible;mso-wrap-style:square'>
    1668  <v:imagedata src="Magnetic-III_files/image021.png" o:title=""/>
    1669 </v:shape><![endif]--><![if !vml]><img border=0 width=222 height=371
    1670 src="Magnetic-III_files/image066.gif" v:shapes="Picture_x0020_14"><![endif]></span></p>
     1663 id="Picture_x0020_32" o:spid="_x0000_i1045" type="#_x0000_t75" style='width:182.25pt;
     1664 height:299.25pt;visibility:visible;mso-wrap-style:square'>
     1665 <v:imagedata src="Magnetic-III_files/image028.png" o:title=""/>
     1666</v:shape><![endif]--><![if !vml]><img border=0 width=243 height=399
     1667src="Magnetic-III_files/image064.gif" v:shapes="Picture_x0020_32"><![endif]></span></p>
    16711668
    16721669<p class=MsoNormal>These are the controls for running the Bilbao routine. The
    … …  
    16811678EN-US;mso-bidi-language:AR-SA'><!--[if gte vml 1]><v:shape id="_x0000_i1025"
    16821679 type="#_x0000_t75" style='width:6.75pt;height:14.25pt'>
    1683  <v:imagedata src="Magnetic-III_files/image035.png" o:title="" chromakey="white"/>
     1680 <v:imagedata src="Magnetic-III_files/image006.png" o:title="" chromakey="white"/>
    16841681</v:shape><![endif]--><![if !vml]><img width=9 height=19
    1685 src="Magnetic-III_files/image036.gif" v:shapes="_x0000_i1025"><![endif]></span><![endif]>m2)
     1682src="Magnetic-III_files/image008.gif" v:shapes="_x0000_i1025"><![endif]></span><![endif]>m2)
    16861683is taken from the Space Group entry on the Unit Cells window. Since we just
    1687 discovered the propagation vector as (0<span class=GramE>,0,1</span>/2) change <b
     1684discovered the propagation vector is (0<span class=GramE>,0,1</span>/2) change <b
    16881685style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    16891686mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
    … …  
    17091706 <v:imagedata src="Magnetic-III_files/image023.png" o:title=""/>
    17101707</v:shape><![endif]--><![if !vml]><img border=0 width=477 height=165
    1711 src="Magnetic-III_files/image067.gif" v:shapes="Picture_x0020_15"><![endif]></span></p>
     1708src="Magnetic-III_files/image065.gif" v:shapes="Picture_x0020_15"><![endif]></span></p>
    17121709
    17131710<p class=MsoNormal>Press <b style='mso-bidi-font-weight:normal'><span
    … …  
    17401737
    17411738<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    1742  id="Picture_x0020_16" o:spid="_x0000_i1043" type="#_x0000_t75" style='width:362.25pt;
    1743  height:192pt;visibility:visible;mso-wrap-style:square'>
    1744  <v:imagedata src="Magnetic-III_files/image025.png" o:title=""/>
    1745 </v:shape><![endif]--><![if !vml]><img border=0 width=483 height=256
    1746 src="Magnetic-III_files/image068.gif" v:shapes="Picture_x0020_16"><![endif]></span></p>
    1747 
    1748 <p class=MsoNormal>Use the <b style='mso-bidi-font-weight:normal'><span
    1749 style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    1750 mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Try</span></b>
    1751 on the first two entries; they both index every reflection. The two seem
    1752 identical except for the translation vector. Double click the row number for
    1753 the 1<sup>st</sup> one; a popup will appear</p>
     1739 id="Picture_x0020_33" o:spid="_x0000_i1043" type="#_x0000_t75" style='width:360.75pt;
     1740 height:293.25pt;visibility:visible;mso-wrap-style:square'>
     1741 <v:imagedata src="Magnetic-III_files/image066.png" o:title=""/>
     1742</v:shape><![endif]--><![if !vml]><img border=0 width=481 height=391
     1743src="Magnetic-III_files/image067.gif" v:shapes="Picture_x0020_33"><![endif]></span></p>
     1744
     1745<p class=MsoNormal>Notice that the number of unique magnetic atoms is either 3
     1746or 6; this should be no surprise since the chemical structure has 3 unique Co
     1747atoms. Use the <b style='mso-bidi-font-weight:normal'><span style='font-family:
     1748"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
     1749minor-latin;mso-bidi-theme-font:minor-latin'>Try</span></b> on the first two
     1750entries; they both index every reflection. The two seem identical except for
     1751the translation vector. Double click the row number for the 1<sup>st</sup> one;
     1752a popup will appear</p>
    17541753
    17551754<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    17561755 id="Picture_x0020_17" o:spid="_x0000_i1042" type="#_x0000_t75" style='width:304.5pt;
    1757  height:329.25pt;visibility:visible;mso-wrap-style:square'>
     1756 height:330pt;visibility:visible;mso-wrap-style:square'>
    17581757 <v:imagedata src="Magnetic-III_files/image027.png" o:title=""/>
    1759 </v:shape><![endif]--><![if !vml]><img border=0 width=406 height=439
    1760 src="Magnetic-III_files/image069.gif" v:shapes="Picture_x0020_17"><![endif]></span></p>
     1758</v:shape><![endif]--><![if !vml]><img border=0 width=406 height=440
     1759src="Magnetic-III_files/image068.gif" v:shapes="Picture_x0020_17"><![endif]></span></p>
    17611760
    17621761<p class=MsoNormal>These are the magnetic symmetry operations for P<sub>c</sub>
    … …  
    17681767in red to indicate the spin inversion is applied for all of them. The Print Ops
    17691768button makes a full list on the console; these can be cut &amp; pasted into
    1770 other programs is needed. Press <b style='mso-bidi-font-weight:normal'><span
     1769other programs as needed. Press <b style='mso-bidi-font-weight:normal'><span
    17711770style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    17721771mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>OK</span></b>.
    … …  
    17861785 <v:imagedata src="Magnetic-III_files/image029.png" o:title=""/>
    17871786</v:shape><![endif]--><![if !vml]><img border=0 width=479 height=246
    1788 src="Magnetic-III_files/image070.gif" v:shapes="Picture_x0020_18"><![endif]></span></p>
     1787src="Magnetic-III_files/image069.gif" v:shapes="Picture_x0020_18"><![endif]></span></p>
    17891788
    17901789<p class=MsoNormal>Do <b style='mso-bidi-font-weight:normal'><span
    … …  
    17981797 <v:imagedata src="Magnetic-III_files/image031.png" o:title=""/>
    17991798</v:shape><![endif]--><![if !vml]><img border=0 width=297 height=297
    1800 src="Magnetic-III_files/image071.gif" v:shapes="Picture_x0020_19"><![endif]></span></p>
    1801 
    1802 <p class=MsoNormal>This shows all magnetic phases that were marked <span
    1803 class=GramE>Keep</span> in the Unit Cells List; for each you see the
    1804 transformation and vector (the first two results will have the same space group
    1805 but are different translations). Select the 1<sup>st</sup> one and press <b
    1806 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    1807 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
    1808 minor-latin'>OK</span></b>; a new popup dialog will appear.</p>
    1809 
    1810 <p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    1811  id="Picture_x0020_20" o:spid="_x0000_i1039" type="#_x0000_t75" style='width:283.5pt;
    1812  height:123.75pt;visibility:visible;mso-wrap-style:square'>
     1799src="Magnetic-III_files/image070.gif" v:shapes="Picture_x0020_19"><![endif]></span></p>
     1800
     1801<p class=MsoNormal>This shows all magnetic phases that were marked Keep in the
     1802Unit Cells List; for each you see the transformation and vector (the first two
     1803results will have the same space group but different translations). Select the
     18041<sup>st</sup> one and press <b style='mso-bidi-font-weight:normal'><span
     1805style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
     1806mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>OK</span></b>;
     1807a new popup dialog will appear.</p>
     1808
     1809<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
     1810 id="_x0000_i1039" type="#_x0000_t75" style='width:283.5pt;height:123.75pt;
     1811 visibility:visible;mso-wrap-style:square'>
    18131812 <v:imagedata src="Magnetic-III_files/image033.png" o:title=""/>
    18141813</v:shape><![endif]--><![if !vml]><img border=0 width=378 height=165
    1815 src="Magnetic-III_files/image072.gif" v:shapes="Picture_x0020_20"><![endif]></span></p>
     1814src="Magnetic-III_files/image071.gif" v:shapes="_x0000_i1039"><![endif]></span></p>
    18161815
    18171816<p class=MsoNormal>Since the chemical phase had three Co atoms, having three
    … …  
    18241823number from the space group list (<b style='mso-bidi-font-weight:normal'><span
    18251824style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    1826 mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Ba6Co6 mag_1.gpx</span></b>);
    1827 press <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    1828 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
    1829 minor-latin'>Save.</span></b> The new project will be opened to the General tab
    1830 for the P<sub>c</sub> <!--[if gte msEquation 12]><m:oMath><m:acc><m:accPr><m:chr
     1825mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Ba6Co6
     1826mag_1.gpx</span></b>); press <b style='mso-bidi-font-weight:normal'><span
     1827style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
     1828mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Save.</span></b>
     1829The new project will be opened to the General tab for the P<sub>c</sub> <!--[if gte msEquation 12]><m:oMath><m:acc><m:accPr><m:chr
    18311830    m:val="&#773;"/><span style='font-family:"Cambria Math",serif;mso-ascii-font-family:
    18321831   "Cambria Math";mso-hansi-font-family:"Cambria Math";font-style:italic;
    … …  
    18381837EN-US;mso-bidi-language:AR-SA'><!--[if gte vml 1]><v:shape id="_x0000_i1025"
    18391838 type="#_x0000_t75" style='width:6.75pt;height:14.25pt'>
    1840  <v:imagedata src="Magnetic-III_files/image035.png" o:title="" chromakey="white"/>
     1839 <v:imagedata src="Magnetic-III_files/image006.png" o:title="" chromakey="white"/>
    18411840</v:shape><![endif]--><![if !vml]><img width=9 height=19
    1842 src="Magnetic-III_files/image036.gif" v:shapes="_x0000_i1025"><![endif]></span><![endif]>m2
     1841src="Magnetic-III_files/image008.gif" v:shapes="_x0000_i1025"><![endif]></span><![endif]>m2
    18431842magnetic phase just created.</p>
    18441843
    18451844<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    1846  id="Picture_x0020_21" o:spid="_x0000_i1038" type="#_x0000_t75" style='width:468.75pt;
    1847  height:247.5pt;visibility:visible;mso-wrap-style:square'>
     1845 id="_x0000_i1038" type="#_x0000_t75" style='width:468.75pt;height:247.5pt;
     1846 visibility:visible;mso-wrap-style:square'>
    18481847 <v:imagedata src="Magnetic-III_files/image037.png" o:title=""/>
    18491848</v:shape><![endif]--><![if !vml]><img border=0 width=625 height=330
    1850 src="Magnetic-III_files/image073.gif" v:shapes="Picture_x0020_21"><![endif]></span></p>
     1849src="Magnetic-III_files/image072.gif" v:shapes="_x0000_i1038"><![endif]></span></p>
    18511850
    18521851<p class=MsoNormal>Select Atoms, enter <b style='mso-bidi-font-weight:normal'><span
    … …  
    18631862
    18641863<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    1865  id="Picture_x0020_22" o:spid="_x0000_i1037" type="#_x0000_t75" style='width:340.5pt;
    1866  height:9in;visibility:visible;mso-wrap-style:square'>
     1864 id="_x0000_i1037" type="#_x0000_t75" style='width:340.5pt;height:9in;
     1865 visibility:visible;mso-wrap-style:square'>
    18671866 <v:imagedata src="Magnetic-III_files/image039.png" o:title=""/>
    18681867</v:shape><![endif]--><![if !vml]><img border=0 width=454 height=864
    1869 src="Magnetic-III_files/image074.gif" v:shapes="Picture_x0020_22"><![endif]></span></p>
     1868src="Magnetic-III_files/image073.gif" v:shapes="_x0000_i1037"><![endif]></span></p>
    18701869
    18711870<p class=MsoNormal>Do <b style='mso-bidi-font-weight:normal'><span
    … …  
    18751874
    18761875<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    1877  id="Picture_x0020_23" o:spid="_x0000_i1036" type="#_x0000_t75" style='width:363.75pt;
     1876 id="Picture_x0020_20" o:spid="_x0000_i1036" type="#_x0000_t75" style='width:363.75pt;
    18781877 height:123pt;visibility:visible;mso-wrap-style:square'>
    18791878 <v:imagedata src="Magnetic-III_files/image041.png" o:title=""/>
    18801879</v:shape><![endif]--><![if !vml]><img border=0 width=485 height=164
    1881 src="Magnetic-III_files/image075.gif" v:shapes="Picture_x0020_23"><![endif]></span></p>
     1880src="Magnetic-III_files/image074.gif" v:shapes="Picture_x0020_20"><![endif]></span></p>
    18821881
    18831882<p class=MsoNormal>This is similar to what happened in the previous tutorial
    … …  
    18911890
    18921891<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    1893  id="Picture_x0020_24" o:spid="_x0000_i1035" type="#_x0000_t75" style='width:361.5pt;
     1892 id="Picture_x0020_21" o:spid="_x0000_i1035" type="#_x0000_t75" style='width:361.5pt;
    18941893 height:269.25pt;visibility:visible;mso-wrap-style:square'>
    18951894 <v:imagedata src="Magnetic-III_files/image043.png" o:title=""/>
    18961895</v:shape><![endif]--><![if !vml]><img border=0 width=482 height=359
    1897 src="Magnetic-III_files/image076.gif" v:shapes="Picture_x0020_24"><![endif]></span></p>
     1896src="Magnetic-III_files/image075.gif" v:shapes="Picture_x0020_21"><![endif]></span></p>
    18981897
    18991898<p class=MsoNormal>The actual conflict is the 2<sup>nd</sup> from last one “<b
    … …  
    19071906
    19081907<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    1909  id="Picture_x0020_25" o:spid="_x0000_i1034" type="#_x0000_t75" style='width:359.25pt;
     1908 id="Picture_x0020_22" o:spid="_x0000_i1034" type="#_x0000_t75" style='width:359.25pt;
    19101909 height:267pt;visibility:visible;mso-wrap-style:square'>
    19111910 <v:imagedata src="Magnetic-III_files/image045.png" o:title=""/>
    19121911</v:shape><![endif]--><![if !vml]><img border=0 width=479 height=356
    1913 src="Magnetic-III_files/image077.gif" v:shapes="Picture_x0020_25"><![endif]></span></p>
     1912src="Magnetic-III_files/image076.gif" v:shapes="Picture_x0020_22"><![endif]></span></p>
    19141913
    19151914<p class=MsoNormal>Now try <b style='mso-bidi-font-weight:normal'><span
    … …  
    19591958
    19601959<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    1961  id="_x0000_i1033" type="#_x0000_t75" style='width:356.25pt;height:598.5pt;
    1962  visibility:visible;mso-wrap-style:square'>
     1960 id="Picture_x0020_23" o:spid="_x0000_i1033" type="#_x0000_t75" style='width:356.25pt;
     1961 height:599.25pt;visibility:visible;mso-wrap-style:square'>
    19631962 <v:imagedata src="Magnetic-III_files/image047.png" o:title=""/>
    1964 </v:shape><![endif]--><![if !vml]><img border=0 width=475 height=798
    1965 src="Magnetic-III_files/image078.gif" v:shapes="_x0000_i1033"><![endif]></span></p>
     1963</v:shape><![endif]--><![if !vml]><img border=0 width=475 height=799
     1964src="Magnetic-III_files/image077.gif" v:shapes="Picture_x0020_23"><![endif]></span></p>
    19661965
    19671966<p class=MsoNormal>The fit to the powder pattern looks quite good</p>
    19681967
    19691968<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    1970  id="_x0000_i1032" type="#_x0000_t75" style='width:5in;height:282.75pt;
    1971  visibility:visible;mso-wrap-style:square'>
     1969 id="Picture_x0020_24" o:spid="_x0000_i1032" type="#_x0000_t75" style='width:5in;
     1970 height:282.75pt;visibility:visible;mso-wrap-style:square'>
    19721971 <v:imagedata src="Magnetic-III_files/image049.png" o:title=""/>
    19731972</v:shape><![endif]--><![if !vml]><img border=0 width=480 height=377
    1974 src="Magnetic-III_files/image079.gif" v:shapes="_x0000_i1032"><![endif]></span></p>
     1973src="Magnetic-III_files/image078.gif" v:shapes="Picture_x0020_24"><![endif]></span></p>
    19751974
    19761975<p class=MsoNormal>But we should try the other solution to see if it is better.
    … …  
    19961995
    19971996<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    1998  id="_x0000_i1031" type="#_x0000_t75" style='width:359.25pt;height:184.5pt;
    1999  visibility:visible;mso-wrap-style:square'>
     1997 id="Picture_x0020_25" o:spid="_x0000_i1031" type="#_x0000_t75" style='width:359.25pt;
     1998 height:185.25pt;visibility:visible;mso-wrap-style:square'>
    20001999 <v:imagedata src="Magnetic-III_files/image051.png" o:title=""/>
    2001 </v:shape><![endif]--><![if !vml]><img border=0 width=479 height=246
    2002 src="Magnetic-III_files/image080.gif" v:shapes="_x0000_i1031"><![endif]></span></p>
     2000</v:shape><![endif]--><![if !vml]><img border=0 width=479 height=247
     2001src="Magnetic-III_files/image079.gif" v:shapes="Picture_x0020_25"><![endif]></span></p>
    20032002
    20042003<p class=MsoNormal>Do <b style='mso-bidi-font-weight:normal'><span
    … …  
    20122011 <v:imagedata src="Magnetic-III_files/image031.png" o:title=""/>
    20132012</v:shape><![endif]--><![if !vml]><img border=0 width=297 height=297
    2014 src="Magnetic-III_files/image071.gif" v:shapes="Picture_x0020_26"><![endif]></span></p>
     2013src="Magnetic-III_files/image070.gif" v:shapes="Picture_x0020_26"><![endif]></span></p>
    20152014
    20162015<p class=MsoNormal>We already tried the 1<sup>st</sup> one; now select the 2<sup>nd</sup>
    … …  
    20222021 <v:imagedata src="Magnetic-III_files/image053.png" o:title=""/>
    20232022</v:shape><![endif]--><![if !vml]><img border=0 width=378 height=165
    2024 src="Magnetic-III_files/image081.gif" v:shapes="Picture_x0020_27"><![endif]></span></p>
     2023src="Magnetic-III_files/image080.gif" v:shapes="Picture_x0020_27"><![endif]></span></p>
    20252024
    20262025<p class=MsoNormal>It looks very similar to what we had before; close
    … …  
    20352034
    20362035<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    2037  id="Picture_x0020_28" o:spid="_x0000_i1028" type="#_x0000_t75" style='width:363.75pt;
     2036 id="Picture_x0020_28" o:spid="_x0000_i1028" type="#_x0000_t75" style='width:363pt;
    20382037 height:186.75pt;visibility:visible;mso-wrap-style:square'>
    20392038 <v:imagedata src="Magnetic-III_files/image055.png" o:title=""/>
    2040 </v:shape><![endif]--><![if !vml]><img border=0 width=485 height=249
    2041 src="Magnetic-III_files/image082.gif" v:shapes="Picture_x0020_28"><![endif]></span></p>
     2039</v:shape><![endif]--><![if !vml]><img border=0 width=484 height=249
     2040src="Magnetic-III_files/image081.gif" v:shapes="Picture_x0020_28"><![endif]></span></p>
    20422041
    20432042<p class=MsoNormal>Select the Atoms tab &amp; set <span class=SpellE>Mz</span>
    … …  
    21062105 <v:imagedata src="Magnetic-III_files/image084.png" o:title=""/>
    21072106</v:shape><![endif]--><![if !vml]><img border=0 width=482 height=110
    2108 src="Magnetic-III_files/image083.gif" v:shapes="Picture_x0020_29"><![endif]></span></p>
     2107src="Magnetic-III_files/image082.gif" v:shapes="Picture_x0020_29"><![endif]></span></p>
    21092108
    21102109<p class=MsoNormal><span class=GramE>gives</span> <span class=SpellE>Mz</span>=3.296(35);
    … …  
    21192118 <v:imagedata src="Magnetic-III_files/image086.png" o:title=""/>
    21202119</v:shape><![endif]--><![if !vml]><img border=0 width=237 height=480
    2121 src="Magnetic-III_files/image085.gif" v:shapes="Picture_x0020_30"><![endif]><!--[if gte vml 1]><v:shape
     2120src="Magnetic-III_files/image083.gif" v:shapes="Picture_x0020_30"><![endif]><!--[if gte vml 1]><v:shape
    21222121 id="Picture_x0020_31" o:spid="_x0000_i1025" type="#_x0000_t75" style='width:187.5pt;
    21232122 height:358.5pt;visibility:visible;mso-wrap-style:square'>
    21242123 <v:imagedata src="Magnetic-III_files/image088.png" o:title=""/>
    21252124</v:shape><![endif]--><![if !vml]><img border=0 width=250 height=478
    2126 src="Magnetic-III_files/image087.gif" v:shapes="Picture_x0020_31"><![endif]></span></p>
     2125src="Magnetic-III_files/image085.gif" v:shapes="Picture_x0020_31"><![endif]></span></p>
    21272126
    21282127<p class=MsoNormal>I’ve placed the doubled c-axis chemical structure so you can

  • Tutorials/Magnetic-III/Magnetic-III_files/filelist.xml

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