source: Tutorials/Magnetic-I/Magnetic Structures-I.htm @ 3723

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411  <w:LsdException Locked="false" Priority="61" Name="Light List Accent 1"/>
412  <w:LsdException Locked="false" Priority="62" Name="Light Grid Accent 1"/>
413  <w:LsdException Locked="false" Priority="63" Name="Medium Shading 1 Accent 1"/>
414  <w:LsdException Locked="false" Priority="64" Name="Medium Shading 2 Accent 1"/>
415  <w:LsdException Locked="false" Priority="65" Name="Medium List 1 Accent 1"/>
416  <w:LsdException Locked="false" SemiHidden="true" Name="Revision"/>
417  <w:LsdException Locked="false" Priority="34" QFormat="true"
418   Name="List Paragraph"/>
419  <w:LsdException Locked="false" Priority="29" QFormat="true" Name="Quote"/>
420  <w:LsdException Locked="false" Priority="30" QFormat="true"
421   Name="Intense Quote"/>
422  <w:LsdException Locked="false" Priority="66" Name="Medium List 2 Accent 1"/>
423  <w:LsdException Locked="false" Priority="67" Name="Medium Grid 1 Accent 1"/>
424  <w:LsdException Locked="false" Priority="68" Name="Medium Grid 2 Accent 1"/>
425  <w:LsdException Locked="false" Priority="69" Name="Medium Grid 3 Accent 1"/>
426  <w:LsdException Locked="false" Priority="70" Name="Dark List Accent 1"/>
427  <w:LsdException Locked="false" Priority="71" Name="Colorful Shading Accent 1"/>
428  <w:LsdException Locked="false" Priority="72" Name="Colorful List Accent 1"/>
429  <w:LsdException Locked="false" Priority="73" Name="Colorful Grid Accent 1"/>
430  <w:LsdException Locked="false" Priority="60" Name="Light Shading Accent 2"/>
431  <w:LsdException Locked="false" Priority="61" Name="Light List Accent 2"/>
432  <w:LsdException Locked="false" Priority="62" Name="Light Grid Accent 2"/>
433  <w:LsdException Locked="false" Priority="63" Name="Medium Shading 1 Accent 2"/>
434  <w:LsdException Locked="false" Priority="64" Name="Medium Shading 2 Accent 2"/>
435  <w:LsdException Locked="false" Priority="65" Name="Medium List 1 Accent 2"/>
436  <w:LsdException Locked="false" Priority="66" Name="Medium List 2 Accent 2"/>
437  <w:LsdException Locked="false" Priority="67" Name="Medium Grid 1 Accent 2"/>
438  <w:LsdException Locked="false" Priority="68" Name="Medium Grid 2 Accent 2"/>
439  <w:LsdException Locked="false" Priority="69" Name="Medium Grid 3 Accent 2"/>
440  <w:LsdException Locked="false" Priority="70" Name="Dark List Accent 2"/>
441  <w:LsdException Locked="false" Priority="71" Name="Colorful Shading Accent 2"/>
442  <w:LsdException Locked="false" Priority="72" Name="Colorful List Accent 2"/>
443  <w:LsdException Locked="false" Priority="73" Name="Colorful Grid Accent 2"/>
444  <w:LsdException Locked="false" Priority="60" Name="Light Shading Accent 3"/>
445  <w:LsdException Locked="false" Priority="61" Name="Light List Accent 3"/>
446  <w:LsdException Locked="false" Priority="62" Name="Light Grid Accent 3"/>
447  <w:LsdException Locked="false" Priority="63" Name="Medium Shading 1 Accent 3"/>
448  <w:LsdException Locked="false" Priority="64" Name="Medium Shading 2 Accent 3"/>
449  <w:LsdException Locked="false" Priority="65" Name="Medium List 1 Accent 3"/>
450  <w:LsdException Locked="false" Priority="66" Name="Medium List 2 Accent 3"/>
451  <w:LsdException Locked="false" Priority="67" Name="Medium Grid 1 Accent 3"/>
452  <w:LsdException Locked="false" Priority="68" Name="Medium Grid 2 Accent 3"/>
453  <w:LsdException Locked="false" Priority="69" Name="Medium Grid 3 Accent 3"/>
454  <w:LsdException Locked="false" Priority="70" Name="Dark List Accent 3"/>
455  <w:LsdException Locked="false" Priority="71" Name="Colorful Shading Accent 3"/>
456  <w:LsdException Locked="false" Priority="72" Name="Colorful List Accent 3"/>
457  <w:LsdException Locked="false" Priority="73" Name="Colorful Grid Accent 3"/>
458  <w:LsdException Locked="false" Priority="60" Name="Light Shading Accent 4"/>
459  <w:LsdException Locked="false" Priority="61" Name="Light List Accent 4"/>
460  <w:LsdException Locked="false" Priority="62" Name="Light Grid Accent 4"/>
461  <w:LsdException Locked="false" Priority="63" Name="Medium Shading 1 Accent 4"/>
462  <w:LsdException Locked="false" Priority="64" Name="Medium Shading 2 Accent 4"/>
463  <w:LsdException Locked="false" Priority="65" Name="Medium List 1 Accent 4"/>
464  <w:LsdException Locked="false" Priority="66" Name="Medium List 2 Accent 4"/>
465  <w:LsdException Locked="false" Priority="67" Name="Medium Grid 1 Accent 4"/>
466  <w:LsdException Locked="false" Priority="68" Name="Medium Grid 2 Accent 4"/>
467  <w:LsdException Locked="false" Priority="69" Name="Medium Grid 3 Accent 4"/>
468  <w:LsdException Locked="false" Priority="70" Name="Dark List Accent 4"/>
469  <w:LsdException Locked="false" Priority="71" Name="Colorful Shading Accent 4"/>
470  <w:LsdException Locked="false" Priority="72" Name="Colorful List Accent 4"/>
471  <w:LsdException Locked="false" Priority="73" Name="Colorful Grid Accent 4"/>
472  <w:LsdException Locked="false" Priority="60" Name="Light Shading Accent 5"/>
473  <w:LsdException Locked="false" Priority="61" Name="Light List Accent 5"/>
474  <w:LsdException Locked="false" Priority="62" Name="Light Grid Accent 5"/>
475  <w:LsdException Locked="false" Priority="63" Name="Medium Shading 1 Accent 5"/>
476  <w:LsdException Locked="false" Priority="64" Name="Medium Shading 2 Accent 5"/>
477  <w:LsdException Locked="false" Priority="65" Name="Medium List 1 Accent 5"/>
478  <w:LsdException Locked="false" Priority="66" Name="Medium List 2 Accent 5"/>
479  <w:LsdException Locked="false" Priority="67" Name="Medium Grid 1 Accent 5"/>
480  <w:LsdException Locked="false" Priority="68" Name="Medium Grid 2 Accent 5"/>
481  <w:LsdException Locked="false" Priority="69" Name="Medium Grid 3 Accent 5"/>
482  <w:LsdException Locked="false" Priority="70" Name="Dark List Accent 5"/>
483  <w:LsdException Locked="false" Priority="71" Name="Colorful Shading Accent 5"/>
484  <w:LsdException Locked="false" Priority="72" Name="Colorful List Accent 5"/>
485  <w:LsdException Locked="false" Priority="73" Name="Colorful Grid Accent 5"/>
486  <w:LsdException Locked="false" Priority="60" Name="Light Shading Accent 6"/>
487  <w:LsdException Locked="false" Priority="61" Name="Light List Accent 6"/>
488  <w:LsdException Locked="false" Priority="62" Name="Light Grid Accent 6"/>
489  <w:LsdException Locked="false" Priority="63" Name="Medium Shading 1 Accent 6"/>
490  <w:LsdException Locked="false" Priority="64" Name="Medium Shading 2 Accent 6"/>
491  <w:LsdException Locked="false" Priority="65" Name="Medium List 1 Accent 6"/>
492  <w:LsdException Locked="false" Priority="66" Name="Medium List 2 Accent 6"/>
493  <w:LsdException Locked="false" Priority="67" Name="Medium Grid 1 Accent 6"/>
494  <w:LsdException Locked="false" Priority="68" Name="Medium Grid 2 Accent 6"/>
495  <w:LsdException Locked="false" Priority="69" Name="Medium Grid 3 Accent 6"/>
496  <w:LsdException Locked="false" Priority="70" Name="Dark List Accent 6"/>
497  <w:LsdException Locked="false" Priority="71" Name="Colorful Shading Accent 6"/>
498  <w:LsdException Locked="false" Priority="72" Name="Colorful List Accent 6"/>
499  <w:LsdException Locked="false" Priority="73" Name="Colorful Grid Accent 6"/>
500  <w:LsdException Locked="false" Priority="19" QFormat="true"
501   Name="Subtle Emphasis"/>
502  <w:LsdException Locked="false" Priority="21" QFormat="true"
503   Name="Intense Emphasis"/>
504  <w:LsdException Locked="false" Priority="31" QFormat="true"
505   Name="Subtle Reference"/>
506  <w:LsdException Locked="false" Priority="32" QFormat="true"
507   Name="Intense Reference"/>
508  <w:LsdException Locked="false" Priority="33" QFormat="true" Name="Book Title"/>
509  <w:LsdException Locked="false" Priority="37" SemiHidden="true"
510   UnhideWhenUsed="true" Name="Bibliography"/>
511  <w:LsdException Locked="false" Priority="39" SemiHidden="true"
512   UnhideWhenUsed="true" QFormat="true" Name="TOC Heading"/>
513  <w:LsdException Locked="false" Priority="41" Name="Plain Table 1"/>
514  <w:LsdException Locked="false" Priority="42" Name="Plain Table 2"/>
515  <w:LsdException Locked="false" Priority="43" Name="Plain Table 3"/>
516  <w:LsdException Locked="false" Priority="44" Name="Plain Table 4"/>
517  <w:LsdException Locked="false" Priority="45" Name="Plain Table 5"/>
518  <w:LsdException Locked="false" Priority="40" Name="Grid Table Light"/>
519  <w:LsdException Locked="false" Priority="46" Name="Grid Table 1 Light"/>
520  <w:LsdException Locked="false" Priority="47" Name="Grid Table 2"/>
521  <w:LsdException Locked="false" Priority="48" Name="Grid Table 3"/>
522  <w:LsdException Locked="false" Priority="49" Name="Grid Table 4"/>
523  <w:LsdException Locked="false" Priority="50" Name="Grid Table 5 Dark"/>
524  <w:LsdException Locked="false" Priority="51" Name="Grid Table 6 Colorful"/>
525  <w:LsdException Locked="false" Priority="52" Name="Grid Table 7 Colorful"/>
526  <w:LsdException Locked="false" Priority="46"
527   Name="Grid Table 1 Light Accent 1"/>
528  <w:LsdException Locked="false" Priority="47" Name="Grid Table 2 Accent 1"/>
529  <w:LsdException Locked="false" Priority="48" Name="Grid Table 3 Accent 1"/>
530  <w:LsdException Locked="false" Priority="49" Name="Grid Table 4 Accent 1"/>
531  <w:LsdException Locked="false" Priority="50" Name="Grid Table 5 Dark Accent 1"/>
532  <w:LsdException Locked="false" Priority="51"
533   Name="Grid Table 6 Colorful Accent 1"/>
534  <w:LsdException Locked="false" Priority="52"
535   Name="Grid Table 7 Colorful Accent 1"/>
536  <w:LsdException Locked="false" Priority="46"
537   Name="Grid Table 1 Light Accent 2"/>
538  <w:LsdException Locked="false" Priority="47" Name="Grid Table 2 Accent 2"/>
539  <w:LsdException Locked="false" Priority="48" Name="Grid Table 3 Accent 2"/>
540  <w:LsdException Locked="false" Priority="49" Name="Grid Table 4 Accent 2"/>
541  <w:LsdException Locked="false" Priority="50" Name="Grid Table 5 Dark Accent 2"/>
542  <w:LsdException Locked="false" Priority="51"
543   Name="Grid Table 6 Colorful Accent 2"/>
544  <w:LsdException Locked="false" Priority="52"
545   Name="Grid Table 7 Colorful Accent 2"/>
546  <w:LsdException Locked="false" Priority="46"
547   Name="Grid Table 1 Light Accent 3"/>
548  <w:LsdException Locked="false" Priority="47" Name="Grid Table 2 Accent 3"/>
549  <w:LsdException Locked="false" Priority="48" Name="Grid Table 3 Accent 3"/>
550  <w:LsdException Locked="false" Priority="49" Name="Grid Table 4 Accent 3"/>
551  <w:LsdException Locked="false" Priority="50" Name="Grid Table 5 Dark Accent 3"/>
552  <w:LsdException Locked="false" Priority="51"
553   Name="Grid Table 6 Colorful Accent 3"/>
554  <w:LsdException Locked="false" Priority="52"
555   Name="Grid Table 7 Colorful Accent 3"/>
556  <w:LsdException Locked="false" Priority="46"
557   Name="Grid Table 1 Light Accent 4"/>
558  <w:LsdException Locked="false" Priority="47" Name="Grid Table 2 Accent 4"/>
559  <w:LsdException Locked="false" Priority="48" Name="Grid Table 3 Accent 4"/>
560  <w:LsdException Locked="false" Priority="49" Name="Grid Table 4 Accent 4"/>
561  <w:LsdException Locked="false" Priority="50" Name="Grid Table 5 Dark Accent 4"/>
562  <w:LsdException Locked="false" Priority="51"
563   Name="Grid Table 6 Colorful Accent 4"/>
564  <w:LsdException Locked="false" Priority="52"
565   Name="Grid Table 7 Colorful Accent 4"/>
566  <w:LsdException Locked="false" Priority="46"
567   Name="Grid Table 1 Light Accent 5"/>
568  <w:LsdException Locked="false" Priority="47" Name="Grid Table 2 Accent 5"/>
569  <w:LsdException Locked="false" Priority="48" Name="Grid Table 3 Accent 5"/>
570  <w:LsdException Locked="false" Priority="49" Name="Grid Table 4 Accent 5"/>
571  <w:LsdException Locked="false" Priority="50" Name="Grid Table 5 Dark Accent 5"/>
572  <w:LsdException Locked="false" Priority="51"
573   Name="Grid Table 6 Colorful Accent 5"/>
574  <w:LsdException Locked="false" Priority="52"
575   Name="Grid Table 7 Colorful Accent 5"/>
576  <w:LsdException Locked="false" Priority="46"
577   Name="Grid Table 1 Light Accent 6"/>
578  <w:LsdException Locked="false" Priority="47" Name="Grid Table 2 Accent 6"/>
579  <w:LsdException Locked="false" Priority="48" Name="Grid Table 3 Accent 6"/>
580  <w:LsdException Locked="false" Priority="49" Name="Grid Table 4 Accent 6"/>
581  <w:LsdException Locked="false" Priority="50" Name="Grid Table 5 Dark Accent 6"/>
582  <w:LsdException Locked="false" Priority="51"
583   Name="Grid Table 6 Colorful Accent 6"/>
584  <w:LsdException Locked="false" Priority="52"
585   Name="Grid Table 7 Colorful Accent 6"/>
586  <w:LsdException Locked="false" Priority="46" Name="List Table 1 Light"/>
587  <w:LsdException Locked="false" Priority="47" Name="List Table 2"/>
588  <w:LsdException Locked="false" Priority="48" Name="List Table 3"/>
589  <w:LsdException Locked="false" Priority="49" Name="List Table 4"/>
590  <w:LsdException Locked="false" Priority="50" Name="List Table 5 Dark"/>
591  <w:LsdException Locked="false" Priority="51" Name="List Table 6 Colorful"/>
592  <w:LsdException Locked="false" Priority="52" Name="List Table 7 Colorful"/>
593  <w:LsdException Locked="false" Priority="46"
594   Name="List Table 1 Light Accent 1"/>
595  <w:LsdException Locked="false" Priority="47" Name="List Table 2 Accent 1"/>
596  <w:LsdException Locked="false" Priority="48" Name="List Table 3 Accent 1"/>
597  <w:LsdException Locked="false" Priority="49" Name="List Table 4 Accent 1"/>
598  <w:LsdException Locked="false" Priority="50" Name="List Table 5 Dark Accent 1"/>
599  <w:LsdException Locked="false" Priority="51"
600   Name="List Table 6 Colorful Accent 1"/>
601  <w:LsdException Locked="false" Priority="52"
602   Name="List Table 7 Colorful Accent 1"/>
603  <w:LsdException Locked="false" Priority="46"
604   Name="List Table 1 Light Accent 2"/>
605  <w:LsdException Locked="false" Priority="47" Name="List Table 2 Accent 2"/>
606  <w:LsdException Locked="false" Priority="48" Name="List Table 3 Accent 2"/>
607  <w:LsdException Locked="false" Priority="49" Name="List Table 4 Accent 2"/>
608  <w:LsdException Locked="false" Priority="50" Name="List Table 5 Dark Accent 2"/>
609  <w:LsdException Locked="false" Priority="51"
610   Name="List Table 6 Colorful Accent 2"/>
611  <w:LsdException Locked="false" Priority="52"
612   Name="List Table 7 Colorful Accent 2"/>
613  <w:LsdException Locked="false" Priority="46"
614   Name="List Table 1 Light Accent 3"/>
615  <w:LsdException Locked="false" Priority="47" Name="List Table 2 Accent 3"/>
616  <w:LsdException Locked="false" Priority="48" Name="List Table 3 Accent 3"/>
617  <w:LsdException Locked="false" Priority="49" Name="List Table 4 Accent 3"/>
618  <w:LsdException Locked="false" Priority="50" Name="List Table 5 Dark Accent 3"/>
619  <w:LsdException Locked="false" Priority="51"
620   Name="List Table 6 Colorful Accent 3"/>
621  <w:LsdException Locked="false" Priority="52"
622   Name="List Table 7 Colorful Accent 3"/>
623  <w:LsdException Locked="false" Priority="46"
624   Name="List Table 1 Light Accent 4"/>
625  <w:LsdException Locked="false" Priority="47" Name="List Table 2 Accent 4"/>
626  <w:LsdException Locked="false" Priority="48" Name="List Table 3 Accent 4"/>
627  <w:LsdException Locked="false" Priority="49" Name="List Table 4 Accent 4"/>
628  <w:LsdException Locked="false" Priority="50" Name="List Table 5 Dark Accent 4"/>
629  <w:LsdException Locked="false" Priority="51"
630   Name="List Table 6 Colorful Accent 4"/>
631  <w:LsdException Locked="false" Priority="52"
632   Name="List Table 7 Colorful Accent 4"/>
633  <w:LsdException Locked="false" Priority="46"
634   Name="List Table 1 Light Accent 5"/>
635  <w:LsdException Locked="false" Priority="47" Name="List Table 2 Accent 5"/>
636  <w:LsdException Locked="false" Priority="48" Name="List Table 3 Accent 5"/>
637  <w:LsdException Locked="false" Priority="49" Name="List Table 4 Accent 5"/>
638  <w:LsdException Locked="false" Priority="50" Name="List Table 5 Dark Accent 5"/>
639  <w:LsdException Locked="false" Priority="51"
640   Name="List Table 6 Colorful Accent 5"/>
641  <w:LsdException Locked="false" Priority="52"
642   Name="List Table 7 Colorful Accent 5"/>
643  <w:LsdException Locked="false" Priority="46"
644   Name="List Table 1 Light Accent 6"/>
645  <w:LsdException Locked="false" Priority="47" Name="List Table 2 Accent 6"/>
646  <w:LsdException Locked="false" Priority="48" Name="List Table 3 Accent 6"/>
647  <w:LsdException Locked="false" Priority="49" Name="List Table 4 Accent 6"/>
648  <w:LsdException Locked="false" Priority="50" Name="List Table 5 Dark Accent 6"/>
649  <w:LsdException Locked="false" Priority="51"
650   Name="List Table 6 Colorful Accent 6"/>
651  <w:LsdException Locked="false" Priority="52"
652   Name="List Table 7 Colorful Accent 6"/>
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782        margin-left:0in;
783        mso-pagination:widow-orphan;
784        mso-outline-level:5;
785        font-size:12.0pt;
786        font-family:"Times New Roman",serif;
787        mso-fareast-font-family:"Times New Roman";
788        mso-fareast-theme-font:minor-fareast;
789        color:#4F4FFF;
790        font-weight:bold;}
791a:link, span.MsoHyperlink
792        {mso-style-noshow:yes;
793        mso-style-priority:99;
794        color:blue;
795        text-decoration:underline;
796        text-underline:single;}
797a:visited, span.MsoHyperlinkFollowed
798        {mso-style-noshow:yes;
799        mso-style-priority:99;
800        color:purple;
801        text-decoration:underline;
802        text-underline:single;}
803p.MsoDocumentMap, li.MsoDocumentMap, div.MsoDocumentMap
804        {mso-style-noshow:yes;
805        mso-style-priority:99;
806        mso-style-link:"Document Map Char";
807        margin:0in;
808        margin-bottom:.0001pt;
809        mso-pagination:widow-orphan;
810        font-size:8.0pt;
811        font-family:"Tahoma",sans-serif;
812        mso-fareast-font-family:"Times New Roman";
813        mso-fareast-theme-font:minor-fareast;}
814p
815        {mso-style-noshow:yes;
816        mso-style-priority:99;
817        mso-margin-top-alt:auto;
818        margin-right:0in;
819        mso-margin-bottom-alt:auto;
820        margin-left:0in;
821        mso-pagination:widow-orphan;
822        font-size:12.0pt;
823        font-family:"Times New Roman",serif;
824        mso-fareast-font-family:"Times New Roman";
825        mso-fareast-theme-font:minor-fareast;}
826pre
827        {mso-style-noshow:yes;
828        mso-style-priority:99;
829        mso-style-link:"HTML Preformatted Char";
830        margin:0in;
831        margin-bottom:.0001pt;
832        mso-pagination:widow-orphan;
833        tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt;
834        font-size:10.0pt;
835        font-family:"Courier New";
836        mso-fareast-font-family:"Times New Roman";}
837p.MsoAcetate, li.MsoAcetate, div.MsoAcetate
838        {mso-style-noshow:yes;
839        mso-style-priority:99;
840        mso-style-link:"Balloon Text Char";
841        margin:0in;
842        margin-bottom:.0001pt;
843        mso-pagination:widow-orphan;
844        font-size:8.0pt;
845        font-family:"Tahoma",sans-serif;
846        mso-fareast-font-family:"Times New Roman";
847        mso-fareast-theme-font:minor-fareast;}
848span.MsoPlaceholderText
849        {mso-style-noshow:yes;
850        mso-style-priority:99;
851        mso-style-unhide:no;
852        color:gray;}
853p.MsoNoSpacing, li.MsoNoSpacing, div.MsoNoSpacing
854        {mso-style-noshow:yes;
855        mso-style-priority:1;
856        mso-style-unhide:no;
857        mso-style-qformat:yes;
858        mso-style-parent:"";
859        margin:0in;
860        margin-bottom:.0001pt;
861        mso-pagination:widow-orphan;
862        font-size:12.0pt;
863        font-family:"Times New Roman",serif;
864        mso-fareast-font-family:"Times New Roman";
865        mso-fareast-theme-font:minor-fareast;}
866p.MsoListParagraph, li.MsoListParagraph, div.MsoListParagraph
867        {mso-style-noshow:yes;
868        mso-style-priority:34;
869        mso-style-unhide:no;
870        mso-style-qformat:yes;
871        margin-top:0in;
872        margin-right:0in;
873        margin-bottom:0in;
874        margin-left:.5in;
875        margin-bottom:.0001pt;
876        mso-add-space:auto;
877        mso-pagination:widow-orphan;
878        font-size:12.0pt;
879        font-family:"Times New Roman",serif;
880        mso-fareast-font-family:"Times New Roman";
881        mso-fareast-theme-font:minor-fareast;}
882p.MsoListParagraphCxSpFirst, li.MsoListParagraphCxSpFirst, div.MsoListParagraphCxSpFirst
883        {mso-style-noshow:yes;
884        mso-style-priority:34;
885        mso-style-unhide:no;
886        mso-style-qformat:yes;
887        mso-style-type:export-only;
888        margin-top:0in;
889        margin-right:0in;
890        margin-bottom:0in;
891        margin-left:.5in;
892        margin-bottom:.0001pt;
893        mso-add-space:auto;
894        mso-pagination:widow-orphan;
895        font-size:12.0pt;
896        font-family:"Times New Roman",serif;
897        mso-fareast-font-family:"Times New Roman";
898        mso-fareast-theme-font:minor-fareast;}
899p.MsoListParagraphCxSpMiddle, li.MsoListParagraphCxSpMiddle, div.MsoListParagraphCxSpMiddle
900        {mso-style-noshow:yes;
901        mso-style-priority:34;
902        mso-style-unhide:no;
903        mso-style-qformat:yes;
904        mso-style-type:export-only;
905        margin-top:0in;
906        margin-right:0in;
907        margin-bottom:0in;
908        margin-left:.5in;
909        margin-bottom:.0001pt;
910        mso-add-space:auto;
911        mso-pagination:widow-orphan;
912        font-size:12.0pt;
913        font-family:"Times New Roman",serif;
914        mso-fareast-font-family:"Times New Roman";
915        mso-fareast-theme-font:minor-fareast;}
916p.MsoListParagraphCxSpLast, li.MsoListParagraphCxSpLast, div.MsoListParagraphCxSpLast
917        {mso-style-noshow:yes;
918        mso-style-priority:34;
919        mso-style-unhide:no;
920        mso-style-qformat:yes;
921        mso-style-type:export-only;
922        margin-top:0in;
923        margin-right:0in;
924        margin-bottom:0in;
925        margin-left:.5in;
926        margin-bottom:.0001pt;
927        mso-add-space:auto;
928        mso-pagination:widow-orphan;
929        font-size:12.0pt;
930        font-family:"Times New Roman",serif;
931        mso-fareast-font-family:"Times New Roman";
932        mso-fareast-theme-font:minor-fareast;}
933span.MsoIntenseReference
934        {mso-style-priority:32;
935        mso-style-unhide:no;
936        mso-style-qformat:yes;
937        font-variant:small-caps;
938        color:#C0504D;
939        mso-themecolor:accent2;
940        letter-spacing:.25pt;
941        font-weight:bold;
942        text-decoration:underline;
943        text-underline:single;}
944span.Heading1Char
945        {mso-style-name:"Heading 1 Char";
946        mso-style-priority:9;
947        mso-style-unhide:no;
948        mso-style-locked:yes;
949        mso-style-link:"Heading 1";
950        mso-ansi-font-size:24.0pt;
951        mso-bidi-font-size:24.0pt;
952        font-family:"Times New Roman",serif;
953        mso-ascii-font-family:"Times New Roman";
954        mso-fareast-font-family:"Times New Roman";
955        mso-fareast-theme-font:minor-fareast;
956        mso-hansi-font-family:"Times New Roman";
957        mso-bidi-font-family:"Times New Roman";
958        mso-font-kerning:18.0pt;
959        font-weight:bold;}
960span.Heading2Char
961        {mso-style-name:"Heading 2 Char";
962        mso-style-noshow:yes;
963        mso-style-priority:9;
964        mso-style-unhide:no;
965        mso-style-locked:yes;
966        mso-style-link:"Heading 2";
967        mso-ansi-font-size:18.0pt;
968        mso-bidi-font-size:18.0pt;
969        font-family:"Times New Roman",serif;
970        mso-ascii-font-family:"Times New Roman";
971        mso-fareast-font-family:"Times New Roman";
972        mso-fareast-theme-font:minor-fareast;
973        mso-hansi-font-family:"Times New Roman";
974        mso-bidi-font-family:"Times New Roman";
975        font-weight:bold;}
976span.Heading3Char
977        {mso-style-name:"Heading 3 Char";
978        mso-style-noshow:yes;
979        mso-style-priority:9;
980        mso-style-unhide:no;
981        mso-style-locked:yes;
982        mso-style-link:"Heading 3";
983        mso-ansi-font-size:13.5pt;
984        mso-bidi-font-size:13.5pt;
985        font-family:"Times New Roman",serif;
986        mso-ascii-font-family:"Times New Roman";
987        mso-fareast-font-family:"Times New Roman";
988        mso-fareast-theme-font:minor-fareast;
989        mso-hansi-font-family:"Times New Roman";
990        mso-bidi-font-family:"Times New Roman";
991        font-weight:bold;}
992span.Heading4Char
993        {mso-style-name:"Heading 4 Char";
994        mso-style-noshow:yes;
995        mso-style-priority:9;
996        mso-style-unhide:no;
997        mso-style-locked:yes;
998        mso-style-link:"Heading 4";
999        mso-ansi-font-size:13.0pt;
1000        mso-bidi-font-size:13.0pt;
1001        font-family:"Cambria",serif;
1002        mso-ascii-font-family:Cambria;
1003        mso-ascii-theme-font:major-latin;
1004        mso-fareast-font-family:"Times New Roman";
1005        mso-fareast-theme-font:major-fareast;
1006        mso-hansi-font-family:Cambria;
1007        mso-hansi-theme-font:major-latin;
1008        mso-bidi-font-family:"Times New Roman";
1009        mso-bidi-theme-font:major-bidi;
1010        color:#4F81BD;
1011        mso-themecolor:accent1;
1012        font-weight:bold;
1013        font-style:italic;}
1014span.Heading5Char
1015        {mso-style-name:"Heading 5 Char";
1016        mso-style-noshow:yes;
1017        mso-style-priority:9;
1018        mso-style-unhide:no;
1019        mso-style-locked:yes;
1020        mso-style-link:"Heading 5";
1021        mso-ansi-font-size:12.0pt;
1022        mso-bidi-font-size:12.0pt;
1023        font-family:"Times New Roman",serif;
1024        mso-ascii-font-family:"Times New Roman";
1025        mso-fareast-font-family:"Times New Roman";
1026        mso-fareast-theme-font:minor-fareast;
1027        mso-hansi-font-family:"Times New Roman";
1028        mso-bidi-font-family:"Times New Roman";
1029        color:#4F4FFF;
1030        font-weight:bold;}
1031span.HTMLPreformattedChar
1032        {mso-style-name:"HTML Preformatted Char";
1033        mso-style-noshow:yes;
1034        mso-style-priority:99;
1035        mso-style-unhide:no;
1036        mso-style-locked:yes;
1037        mso-style-link:"HTML Preformatted";
1038        mso-ansi-font-size:10.0pt;
1039        mso-bidi-font-size:10.0pt;
1040        font-family:"Courier New";
1041        mso-ascii-font-family:"Courier New";
1042        mso-fareast-font-family:"Times New Roman";
1043        mso-hansi-font-family:"Courier New";
1044        mso-bidi-font-family:"Courier New";}
1045p.msonormal0, li.msonormal0, div.msonormal0
1046        {mso-style-name:msonormal;
1047        mso-style-noshow:yes;
1048        mso-style-priority:99;
1049        mso-style-unhide:no;
1050        mso-margin-top-alt:auto;
1051        margin-right:0in;
1052        mso-margin-bottom-alt:auto;
1053        margin-left:0in;
1054        mso-pagination:widow-orphan;
1055        font-size:12.0pt;
1056        font-family:"Times New Roman",serif;
1057        mso-fareast-font-family:"Times New Roman";
1058        mso-fareast-theme-font:minor-fareast;}
1059span.DocumentMapChar
1060        {mso-style-name:"Document Map Char";
1061        mso-style-noshow:yes;
1062        mso-style-priority:99;
1063        mso-style-unhide:no;
1064        mso-style-locked:yes;
1065        mso-style-link:"Document Map";
1066        mso-ansi-font-size:8.0pt;
1067        mso-bidi-font-size:8.0pt;
1068        font-family:"Tahoma",sans-serif;
1069        mso-ascii-font-family:Tahoma;
1070        mso-fareast-font-family:"Times New Roman";
1071        mso-fareast-theme-font:minor-fareast;
1072        mso-hansi-font-family:Tahoma;
1073        mso-bidi-font-family:Tahoma;}
1074span.BalloonTextChar
1075        {mso-style-name:"Balloon Text Char";
1076        mso-style-noshow:yes;
1077        mso-style-priority:99;
1078        mso-style-unhide:no;
1079        mso-style-locked:yes;
1080        mso-style-link:"Balloon Text";
1081        mso-ansi-font-size:8.0pt;
1082        mso-bidi-font-size:8.0pt;
1083        font-family:"Tahoma",sans-serif;
1084        mso-ascii-font-family:Tahoma;
1085        mso-fareast-font-family:"Times New Roman";
1086        mso-fareast-theme-font:minor-fareast;
1087        mso-hansi-font-family:Tahoma;
1088        mso-bidi-font-family:Tahoma;}
1089span.GSAS-IItextChar
1090        {mso-style-name:"GSAS-II text Char";
1091        mso-style-unhide:no;
1092        mso-style-locked:yes;
1093        mso-style-link:"GSAS-II text";
1094        mso-ansi-font-size:12.0pt;
1095        mso-bidi-font-size:12.0pt;
1096        font-family:"Times New Roman",serif;
1097        mso-ascii-font-family:"Times New Roman";
1098        mso-fareast-font-family:"Times New Roman";
1099        mso-fareast-theme-font:minor-fareast;
1100        mso-hansi-font-family:"Times New Roman";
1101        mso-bidi-font-family:Calibri;
1102        mso-bidi-theme-font:minor-latin;
1103        font-weight:bold;
1104        mso-bidi-font-weight:normal;}
1105p.GSAS-IItext, li.GSAS-IItext, div.GSAS-IItext
1106        {mso-style-name:"GSAS-II text";
1107        mso-style-noshow:yes;
1108        mso-style-priority:99;
1109        mso-style-unhide:no;
1110        mso-style-link:"GSAS-II text Char";
1111        margin:0in;
1112        margin-bottom:.0001pt;
1113        mso-pagination:widow-orphan;
1114        font-size:12.0pt;
1115        font-family:"Calibri",sans-serif;
1116        mso-ascii-font-family:Calibri;
1117        mso-ascii-theme-font:minor-latin;
1118        mso-fareast-font-family:"Times New Roman";
1119        mso-fareast-theme-font:minor-fareast;
1120        mso-hansi-font-family:Calibri;
1121        mso-hansi-theme-font:minor-latin;
1122        mso-bidi-font-family:Calibri;
1123        mso-bidi-theme-font:minor-latin;
1124        font-weight:bold;
1125        mso-bidi-font-weight:normal;}
1126span.SpellE
1127        {mso-style-name:"";
1128        mso-spl-e:yes;}
1129span.GramE
1130        {mso-style-name:"";
1131        mso-gram-e:yes;}
1132.MsoChpDefault
1133        {mso-style-type:export-only;
1134        mso-default-props:yes;
1135        font-size:10.0pt;
1136        mso-ansi-font-size:10.0pt;
1137        mso-bidi-font-size:10.0pt;
1138        font-family:"Calibri",sans-serif;
1139        mso-ascii-font-family:Calibri;
1140        mso-ascii-theme-font:minor-latin;
1141        mso-fareast-font-family:Calibri;
1142        mso-fareast-theme-font:minor-latin;
1143        mso-hansi-font-family:Calibri;
1144        mso-hansi-theme-font:minor-latin;
1145        mso-bidi-font-family:"Times New Roman";
1146        mso-bidi-theme-font:minor-bidi;}
1147@page WordSection1
1148        {size:8.5in 11.0in;
1149        margin:1.0in 1.0in 1.0in 1.0in;
1150        mso-header-margin:.5in;
1151        mso-footer-margin:.5in;
1152        mso-paper-source:0;}
1153div.WordSection1
1154        {page:WordSection1;}
1155 /* List Definitions */
1156 @list l0
1157        {mso-list-id:15860155;
1158        mso-list-type:hybrid;
1159        mso-list-template-ids:234676978 67698703 67698713 67698715 67698703 67698713 67698715 67698703 67698713 67698715;}
1160@list l0:level1
1161        {mso-level-tab-stop:none;
1162        mso-level-number-position:left;
1163        margin-left:.75in;
1164        text-indent:-.25in;}
1165@list l0:level2
1166        {mso-level-number-format:alpha-lower;
1167        mso-level-tab-stop:none;
1168        mso-level-number-position:left;
1169        margin-left:1.25in;
1170        text-indent:-.25in;}
1171@list l0:level3
1172        {mso-level-number-format:roman-lower;
1173        mso-level-tab-stop:none;
1174        mso-level-number-position:right;
1175        margin-left:1.75in;
1176        text-indent:-9.0pt;}
1177@list l0:level4
1178        {mso-level-tab-stop:none;
1179        mso-level-number-position:left;
1180        margin-left:2.25in;
1181        text-indent:-.25in;}
1182@list l0:level5
1183        {mso-level-number-format:alpha-lower;
1184        mso-level-tab-stop:none;
1185        mso-level-number-position:left;
1186        margin-left:2.75in;
1187        text-indent:-.25in;}
1188@list l0:level6
1189        {mso-level-number-format:roman-lower;
1190        mso-level-tab-stop:none;
1191        mso-level-number-position:right;
1192        margin-left:3.25in;
1193        text-indent:-9.0pt;}
1194@list l0:level7
1195        {mso-level-tab-stop:none;
1196        mso-level-number-position:left;
1197        margin-left:3.75in;
1198        text-indent:-.25in;}
1199@list l0:level8
1200        {mso-level-number-format:alpha-lower;
1201        mso-level-tab-stop:none;
1202        mso-level-number-position:left;
1203        margin-left:4.25in;
1204        text-indent:-.25in;}
1205@list l0:level9
1206        {mso-level-number-format:roman-lower;
1207        mso-level-tab-stop:none;
1208        mso-level-number-position:right;
1209        margin-left:4.75in;
1210        text-indent:-9.0pt;}
1211@list l1
1212        {mso-list-id:608973138;
1213        mso-list-type:hybrid;
1214        mso-list-template-ids:-1449999034 67698703 67698713 67698715 67698703 67698713 67698715 67698703 67698713 67698715;}
1215@list l1:level1
1216        {mso-level-tab-stop:none;
1217        mso-level-number-position:left;
1218        margin-left:.25in;
1219        text-indent:-.25in;}
1220@list l1:level2
1221        {mso-level-number-format:alpha-lower;
1222        mso-level-tab-stop:none;
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1412
1413<body lang=EN-US link=blue vlink=purple style='tab-interval:.5in'>
1414
1415<div class=WordSection1>
1416
1417<h1>Magnetic Structures in GSAS-II – I</h1>
1418
1419<h2>Introduction</h2>
1420
1421<p class=MsoNormal>In this and subsequent tutorials, we will show how GSAS-II
1422makes use of the Bilbao crystallographic server (<a
1423href="http://www.cryst.ehu.es/">www.cryst.ehu.es/</a>) <i style='mso-bidi-font-style:
1424normal'>Magnetic Symmetry and Applications</i> routine k-SUBGROUPSMAG (<a
1425href="http://iopscience.iop.org/0953-8984/28/28/286001"><span style='font-size:
142610.0pt;font-family:"Arial",sans-serif;color:windowtext;text-decoration:none;
1427text-underline:none'>Perez-Mato, JM; <span class=SpellE>Gallego</span>, SV; <span
1428class=SpellE>Elcoro</span>, L; <span class=SpellE>Tasci</span>, E and <span
1429class=SpellE>Aroyo</span>, MI <i>J. of Phys.: <span class=SpellE>Condens</span>
1430Matter</i> (2016), <b>28</b>:28601</span></a>) to determine magnetic crystal
1431structures. If you have not done so already, you may wish to do the Simple
1432Magnetic Structures tutorial first as it contains some background information
1433that will not be covered here. To make this work, your computer must have an
1434internet connection for GSAS-II to access this site. (We will supply the
1435project file that results after k-SUBGROUPSMAG is called in case you lack
1436internet access)</p>
1437
1438<p class=MsoNormal><o:p>&nbsp;</o:p></p>
1439
1440<p class=MsoNormal>Starting with the grey group for the parent chemical
1441structure (e.g. Pnma1’) and any propagation vector (k-vector), k-SUBGROUPSMAG
1442operates by removing symmetry operators to generate magnetic space subgroups.
1443The remaining operators in each case are identified with a standard setting of
1444the known magnetic BNS space groups (2<sup>nd</sup> setting with inversion at
1445the origin as needed). It generally doesn’t stop until the lowest possible
1446symmetry (triclinic) is reached; there can be more than 100 of these possible
1447subgroups. For each one, the magnetic space group symbol, lattice
1448transformation matrix and any required translation of the original coordinates is
1449returned in a table of the results. In GSAS-II, a special version of the
1450k-SUBGROUPSMAG web page is called with the parent chemical space group
1451operations, your selected k-vectors and some option flags. It return an html file
1452containing a table which is parsed by GSAS-II to extract the generated magnetic
1453space groups, transformation matrices, origin shift vector, conjugacy classes
1454(if any) and super group lists. If the resulting space group is orthorhombic,
1455GSAS-II will by default transform the standard setting to a setting where the
1456unit cell axes orientation is preserved vs the chemical cell. GSAS-II will also
1457optionally examine the magnetic atom positions to determine if any or all can
1458carry a nonzero moment, flagging those space groups with atoms that can. This
1459simplifies the search for a correct description of the magnetic structure.</p>
1460
1461<p class=MsoNormal><o:p>&nbsp;</o:p></p>
1462
1463<p class=MsoNormal>To see how this works for a simple case, we will repeat the
1464first exercise in the <b style='mso-bidi-font-weight:normal'><span
1465style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1466mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Simple
1467Magnetic Structures in GSAS-II</span></b> tutorial in this tutorial, skipping
1468some steps as these are not needed. We will <span class=SpellE>redetermine</span>
1469the magnetic structure for the simple antiferromagnet LaMnO<sub>3</sub> which
1470is a perovskite distorted by a strong <span class=SpellE>Jahn</span>-Teller
1471effect to an orthorhombic cell. Neutron powder diffraction data was obtained on
1472BT-1 at the NIST reactor at 50K (thanks to Qingzhen Huang for providing the
1473data).</p>
1474
1475<p class=MsoNormal>If you have not done so already, start GSAS-II (make sure
1476about the internet connection!).</p>
1477
1478<h2>Simple Antiferromagnet: LaMnO<sub>3</sub></h2>
1479
1480<h3>Step 1: Read in the data file</h3>
1481
1482<p class=MsoListParagraphCxSpFirst style='margin-left:.25in;mso-add-space:auto;
1483text-indent:-.25in;mso-list:l1 level1 lfo2'><![if !supportLists]><span
1484style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span
1485style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Use
1486the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1487mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1488minor-latin'>Import/Powder Data/from GSAS powder data file</span></b> menu item
1489to read the data file into the current GSAS-II project. This read option is set
1490to read any of the powder data formats defined for GSAS (angles in <span
1491class=SpellE>centidegrees</span>, TOF in µsec). Other submenu items will read
1492the <span class=SpellE><b style='mso-bidi-font-weight:normal'><span
1493style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1494mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>cif</span></b></span>
1495format or the <span class=SpellE><b style='mso-bidi-font-weight:normal'><span
1496style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1497mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>xye</span></b></span>
1498format (angles in degrees) used by <span class=SpellE>Topas</span>, etc.<span
1499style='mso-spacerun:yes'>  </span>In those cases, you would change the file
1500directory to <span class=SpellE><b style='mso-bidi-font-weight:normal'><span
1501style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1502mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>cif</span></b></span>
1503format or the <span class=SpellE><b style='mso-bidi-font-weight:normal'><span
1504style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1505mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>xye</span></b></span>
1506format (angles in degrees) used by <span class=SpellE>Topas</span>, etc. to see
1507them. Because you used <span style='mso-fareast-font-family:Calibri;mso-fareast-theme-font:
1508minor-latin'>the </span><b style='mso-bidi-font-weight:normal'><span
1509style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1510mso-fareast-font-family:Calibri;mso-fareast-theme-font:minor-latin;mso-hansi-theme-font:
1511minor-latin'>Help/Download tutorial</span></b><span style='mso-fareast-font-family:
1512Calibri;mso-fareast-theme-font:minor-latin'> menu entry to open this page and
1513downloaded the exercise files (recommended), then the </span><b
1514style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1515mso-ascii-theme-font:minor-latin;mso-fareast-font-family:Calibri;mso-fareast-theme-font:
1516minor-latin;mso-hansi-theme-font:minor-latin'>Magnetic-I/data/...</span></b><span
1517style='mso-fareast-font-family:Calibri;mso-fareast-theme-font:minor-latin'>
1518entry will bring you to the location where the files have been downloaded. (It
1519is also possible to download them manually from <a
1520href="https://subversion.xray.aps.anl.gov/pyGSAS/Tutorials/Magnetic-I/data/">https://subversion.xray.aps.anl.gov/pyGSAS/Tutorials/Magnetic-I/data/</a>.
1521In this case you will need to navigate to the download location manually.)<br>
1522For this tutorial you should see the data file in the file browser, but if
1523extensions on data files are not the expected ones, you may need to change the
1524file type to </span><b style='mso-bidi-font-weight:normal'><span
1525style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1526mso-fareast-font-family:Calibri;mso-fareast-theme-font:minor-latin;mso-hansi-theme-font:
1527minor-latin;mso-bidi-theme-font:minor-latin'>All files (*.*)</span></b><span
1528style='mso-fareast-font-family:Calibri;mso-fareast-theme-font:minor-latin'> to
1529find the desired file.</span></p>
1530
1531<p class=MsoListParagraphCxSpMiddle style='margin-left:.25in;mso-add-space:
1532auto;text-indent:-.25in;mso-list:l1 level1 lfo2'><![if !supportLists]><span
1533style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>2.<span
1534style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Select
1535the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1536mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1537minor-latin'>LaMnO3_50K.gsas</span></b><span style='font-family:"Calibri",sans-serif;
1538mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1539minor-latin'> data</span> file in the first dialog and press <b
1540style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1541mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1542minor-latin'>Open</span></b>. There will be a Dialog box asking <span
1543class=GramE><b style='mso-bidi-font-weight:normal'><span style='font-family:
1544"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
1545minor-latin;mso-bidi-theme-font:minor-latin'>Is</span></b></span><b
1546style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1547mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1548minor-latin'> this the file you want?</span></b> Press <span class=GramE><b
1549style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1550mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1551minor-latin'>Yes</span></b></span> button to proceed.</p>
1552
1553<p class=MsoListParagraphCxSpLast style='margin-left:.25in;mso-add-space:auto;
1554text-indent:-.25in;mso-list:l1 level1 lfo2'><![if !supportLists]><span
1555style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>3.<span
1556style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Since
1557this data file does not define an instrument parameter file, a file dialog will
1558appear for you to select the correct instrument parameter file. Select <b
1559style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1560mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1561minor-latin'>BT1_Cu311.inst</span></b>; you may have to change the file type in
1562the file selection Dialog box to <b style='mso-bidi-font-weight:normal'><span
1563style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1564mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>GSAS <span
1565class=SpellE>iparm</span> file</span></b> to see it. At this point the <b
1566style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1567mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1568minor-latin'>GSAS-II data tree</span></b> window will have several entries </p>
1569
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1589 <o:lock v:ext="edit" aspectratio="t"/>
1590</v:shapetype><v:shape id="Picture_x0020_1" o:spid="_x0000_i1063" type="#_x0000_t75"
1591 style='width:319.5pt;height:216.75pt;visibility:visible;mso-wrap-style:square'>
1592 <v:imagedata src="Magnetic%20Structures-I_files/image001.png" o:title=""/>
1593</v:shape><![endif]--><![if !vml]><img border=0 width=426 height=289
1594src="Magnetic%20Structures-I_files/image002.gif" v:shapes="Picture_x0020_1"><![endif]></span></h2>
1595
1596<p class=MsoNormal><span class=GramE>and</span> the plot window will show the
1597powder pattern</p>
1598
1599<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1600 id="Picture_x0020_2" o:spid="_x0000_i1062" type="#_x0000_t75" style='width:5in;
1601 height:368.25pt;visibility:visible;mso-wrap-style:square'>
1602 <v:imagedata src="Magnetic%20Structures-I_files/image003.png" o:title=""/>
1603</v:shape><![endif]--><![if !vml]><img border=0 width=480 height=491
1604src="Magnetic%20Structures-I_files/image004.gif" v:shapes="Picture_x0020_2"><![endif]></span></p>
1605
1606<h3>Step 2: Select Limits </h3>
1607
1608<p class=MsoNormal><span style='mso-spacerun:yes'> </span>This pattern has more
1609data than we need, so it is helpful to cut down the range and one probably
1610doesn’t want to use the two very broad peaks at the upper end of the pattern as
1611they don’t contain much information for the magnetic structure. One also should
1612be careful in selecting the lower limit especially for magnetic structure
1613studies as a small peak may be hidden at low angles that can decisively
1614determine a magnetic structure (there are none in this example, but this issue
1615will be apparent in the next example). Click on the <b style='mso-bidi-font-weight:
1616normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1617minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Limits</span></b>
1618item in the <b style='mso-bidi-font-weight:normal'><span style='font-family:
1619"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>GSAS-II
1620data tree</span></b>. Use the <b style='mso-bidi-font-weight:normal'><span
1621style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1622mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>New:</span></b>
1623set of entry boxes to set <span class=SpellE><b style='mso-bidi-font-weight:
1624normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1625minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Tmin</span></b></span>
1626and <span class=SpellE><b style='mso-bidi-font-weight:normal'><span
1627style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1628mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Tmax</span></b></span>
1629to <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1630mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>6 </span></b>and
1631<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1632mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1633minor-latin'>156</span></b>. Notice on the plot that the limit lines have moved
1634to these positions; the green lower limit is just below the 1<sup>st</sup> peak
1635and the red upper limit is just below that last two broad peaks. You may also
1636drag the limit lines to the desired location or place them by a left mouse
1637click on a data point for the lower limit or a right click on a data point for
1638the upper limit. The plot should look like</p>
1639
1640<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1641 id="Picture_x0020_3" o:spid="_x0000_i1061" type="#_x0000_t75" style='width:358.5pt;
1642 height:367.5pt;visibility:visible;mso-wrap-style:square'>
1643 <v:imagedata src="Magnetic%20Structures-I_files/image005.png" o:title=""/>
1644</v:shape><![endif]--><![if !vml]><img border=0 width=478 height=490
1645src="Magnetic%20Structures-I_files/image006.gif" v:shapes="Picture_x0020_3"><![endif]></span></p>
1646
1647<h3>Step 3: Read in the chemical structure for LaMnO<sub>3</sub></h3>
1648
1649<p class=MsoListParagraphCxSpFirst style='margin-left:.25in;mso-add-space:auto;
1650text-indent:-.25in;mso-list:l2 level1 lfo4'><![if !supportLists]><span
1651style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span
1652style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Use
1653the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1654mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1655minor-latin'>Import/Phase/from CIF file</span></b> menu item to read the phase
1656information for LaMnO<sub>3</sub> into the current GSAS-II project. This read
1657option is set to read Crystallographic Information Files (CIF). Other submenu
1658items will read phase information in other formats.<span
1659style='mso-spacerun:yes'>  </span>Because you used <span style='mso-fareast-font-family:
1660Calibri;mso-fareast-theme-font:minor-latin'>the </span><b style='mso-bidi-font-weight:
1661normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1662minor-latin;mso-fareast-font-family:Calibri;mso-fareast-theme-font:minor-latin;
1663mso-hansi-theme-font:minor-latin'>Help/Download tutorial</span></b><span
1664style='mso-fareast-font-family:Calibri;mso-fareast-theme-font:minor-latin'>
1665menu entry to open this page and downloaded the exercise files (recommended),
1666then the </span><b style='mso-bidi-font-weight:normal'><span style='font-family:
1667"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-fareast-font-family:
1668Calibri;mso-fareast-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Magnetic-I/data/...</span></b><span
1669style='mso-fareast-font-family:Calibri;mso-fareast-theme-font:minor-latin'>
1670entry will bring you to the location where the files have been downloaded. (It
1671is also possible to download them manually from <a
1672href="https://subversion.xray.aps.anl.gov/pyGSAS/Tutorials/Magnetic-I/data/">https://subversion.xray.aps.anl.gov/pyGSAS/Tutorials/Magnetic-I/data/</a>.
1673In this case you will need to navigate to the download location manually.)</span></p>
1674
1675<p class=MsoListParagraphCxSpMiddle style='margin-left:.25in;mso-add-space:
1676auto;text-indent:-.25in;mso-list:l2 level1 lfo4'><![if !supportLists]><span
1677style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>2.<span
1678style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Select
1679the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1680mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1681minor-latin'>LaMnO3.cif</span></b><span style='font-family:"Calibri",sans-serif;
1682mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1683minor-latin'> data</span> file in the first dialog and press <b
1684style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1685mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1686minor-latin'>Open</span></b>. There will be a Dialog box asking <span
1687class=GramE><b style='mso-bidi-font-weight:normal'><span style='font-family:
1688"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
1689minor-latin;mso-bidi-theme-font:minor-latin'>Is</span></b></span><b
1690style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1691mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1692minor-latin'> this the file you want?</span></b> Press <span class=GramE><b
1693style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1694mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1695minor-latin'>Yes</span></b></span> button to proceed. You will get the
1696opportunity to change the phase name next (I took out the spaces!); press <b
1697style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1698mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1699minor-latin'>OK</span></b> to continue.</p>
1700
1701<p class=MsoListParagraphCxSpMiddle style='margin-left:.25in;mso-add-space:
1702auto;text-indent:-.25in;mso-list:l2 level1 lfo4'><![if !supportLists]><span
1703style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>3.<span
1704style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Next
1705is the histogram selection window; this connects the phase to the data so it
1706can be used in subsequent calculations.<span style='mso-no-proof:yes'> </span></p>
1707
1708<p class=MsoListParagraphCxSpMiddle style='margin-left:.25in;mso-add-space:
1709auto'><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_4"
1710 o:spid="_x0000_i1060" type="#_x0000_t75" style='width:283.5pt;height:227.25pt;
1711 visibility:visible;mso-wrap-style:square'>
1712 <v:imagedata src="Magnetic%20Structures-I_files/image007.png" o:title=""/>
1713</v:shape><![endif]--><![if !vml]><img border=0 width=378 height=303
1714src="Magnetic%20Structures-I_files/image008.gif" v:shapes="Picture_x0020_4"><![endif]></span></p>
1715
1716<p class=MsoListParagraphCxSpLast style='margin-left:.25in;mso-add-space:auto'>Select
1717the histogram (or press <b style='mso-bidi-font-weight:normal'><span
1718style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1719mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Set All</span></b>)
1720and press <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1721mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1722minor-latin'>OK</span></b>. The General tab for the phase is shown next<br>
1723<span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_5"
1724 o:spid="_x0000_i1059" type="#_x0000_t75" style='width:343.5pt;height:219pt;
1725 visibility:visible;mso-wrap-style:square'>
1726 <v:imagedata src="Magnetic%20Structures-I_files/image009.png" o:title=""/>
1727</v:shape><![endif]--><![if !vml]><img border=0 width=458 height=292
1728src="Magnetic%20Structures-I_files/image010.gif" v:shapes="Picture_x0020_5"><![endif]></span></p>
1729
1730<h3>Step 4. Check powder pattern indexing</h3>
1731
1732<p class=MsoNormal>Here the objective is to determine how the reflection
1733positions generated from the chemical (“nuclear”) crystal structure lattice match
1734up with the peaks observed for this antiferromagnet. </p>
1735
1736<p class=MsoListParagraphCxSpFirst style='margin-left:.25in;mso-add-space:auto;
1737text-indent:-.25in;mso-list:l0 level1 lfo6'><![if !supportLists]><span
1738style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span
1739style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Select
1740<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1741mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1742minor-latin'>Unit Cells List</span></b> from the tree entries under the
1743histogram (begins with PWDR); the Indexing controls will be shown<br>
1744<span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_6"
1745 o:spid="_x0000_i1058" type="#_x0000_t75" style='width:348.75pt;height:125.25pt;
1746 visibility:visible;mso-wrap-style:square'>
1747 <v:imagedata src="Magnetic%20Structures-I_files/image011.png" o:title=""/>
1748</v:shape><![endif]--><![if !vml]><img border=0 width=465 height=167
1749src="Magnetic%20Structures-I_files/image012.gif" v:shapes="Picture_x0020_6"><![endif]></span></p>
1750
1751<p class=MsoListParagraphCxSpMiddle style='margin-left:.25in;mso-add-space:
1752auto'>This can be use lattice parameters &amp; space groups to generate
1753expected reflection positions to check against the peaks in the powder pattern.
1754</p>
1755
1756<p class=MsoListParagraphCxSpMiddle style='margin-left:.25in;mso-add-space:
1757auto;text-indent:-.25in;mso-list:l0 level1 lfo6'><![if !supportLists]><span
1758style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>2.<span
1759style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>One
1760could then enter <span class=SpellE>Bravais</span> lattice, choose space group
1761&amp; enter lattice parameters by hand, but the easy way is to use the chemical
1762lattice directly. Do <b style='mso-bidi-font-weight:normal'><span
1763style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1764mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Cell
1765Index/Refine/Load Cell</span></b> from the menu; a Phase selection box will
1766appear with only one choice (<b style='mso-bidi-font-weight:normal'><span
1767style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1768mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>LaMnO3</span></b>).
1769This was taken from the Phases present in this project; there could be more
1770than one depending on what you loaded/created earlier. The <b style='mso-bidi-font-weight:
1771normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1772minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Import</span></b>
1773menu item allows you to get lattice information from any one of the other phase
1774containing files known to GSAS-II. Press <b style='mso-bidi-font-weight:normal'><span
1775style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1776mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>OK</span></b>
1777and the Indexing controls will be change<br>
1778<span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_7"
1779 o:spid="_x0000_i1057" type="#_x0000_t75" style='width:342pt;height:122.25pt;
1780 visibility:visible;mso-wrap-style:square'>
1781 <v:imagedata src="Magnetic%20Structures-I_files/image013.png" o:title=""/>
1782</v:shape><![endif]--><![if !vml]><img border=0 width=456 height=163
1783src="Magnetic%20Structures-I_files/image014.gif" v:shapes="Picture_x0020_7"><![endif]></span><br>
1784showing the lattice constants for LaMnO<sub>3</sub> you had obtained from the <span
1785class=SpellE>cif</span> file and the powder pattern will change showing the
1786lines for P n m a and the LaMnO<sub>3</sub> lattice parameters. Change the
1787space group to <b style='mso-bidi-font-weight:normal'><span style='font-family:
1788"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
1789minor-latin;mso-bidi-theme-font:minor-latin'>P m <span class=SpellE>m</span> <span
1790class=SpellE>m</span></span></b>; the plot will change showing the new lines.</p>
1791
1792<p class=MsoListParagraphCxSpLast style='margin-left:.25in;mso-add-space:auto'><span
1793style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_8"
1794 o:spid="_x0000_i1056" type="#_x0000_t75" style='width:342pt;height:279.75pt;
1795 visibility:visible;mso-wrap-style:square'>
1796 <v:imagedata src="Magnetic%20Structures-I_files/image015.png" o:title=""/>
1797</v:shape><![endif]--><![if !vml]><img border=0 width=456 height=373
1798src="Magnetic%20Structures-I_files/image016.gif" v:shapes="Picture_x0020_8"><![endif]></span></p>
1799
1800<p class=MsoNormal>Notice that every peak is indexed by this cell, therefore
1801the magnetic lattice is the same as the chemical cell. It just has some magnetically
1802allowed reflections that were forbidden in the space group P n m a. No doubling
1803of the unit cell along any axes is needed, this makes the magnetic propagation
1804vector, <span class=SpellE>kx</span> <span class=SpellE>ky</span> <span
1805class=SpellE>kz</span> = 0<span class=GramE>,0,0</span>; this will be needed in
1806the next step. Now change the space group back to <b style='mso-bidi-font-weight:
1807normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1808minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>P
1809m n a</span></b> (<b style='mso-bidi-font-weight:normal'>VERY IMPORTANT!) </b>or
1810else repeat the<b style='mso-bidi-font-weight:normal'> </b><b style='mso-bidi-font-weight:
1811normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1812minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Cell
1813Index/Refine/Load Cell </span></b>done in step 2 above to recover the LaMnO<sub>3</sub>
1814data.</p>
1815
1816<h3>Step 5. Run k-SUBGROUPSMAG</h3>
1817
1818<p class=MsoNormal>In this next step, you will be accessing the Bilbao
1819crystallographic server so you must be connected to the internet. In the Cell
1820Index/Refine menu select <b style='mso-bidi-font-weight:normal'><span
1821style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1822mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Run
1823k-SUBGROUPSMAG</span></b>; a small popup dialog will appear</p>
1824
1825<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1826 id="Picture_x0020_9" o:spid="_x0000_i1055" type="#_x0000_t75" style='width:207.75pt;
1827 height:225.75pt;visibility:visible;mso-wrap-style:square'>
1828 <v:imagedata src="Magnetic%20Structures-I_files/image017.png" o:title=""/>
1829</v:shape><![endif]--><![if !vml]><img border=0 width=277 height=301
1830src="Magnetic%20Structures-I_files/image018.gif" v:shapes="Picture_x0020_9"><![endif]></span></p>
1831
1832<p class=MsoNormal>These are the controls for running the Bilbao routine. The
1833space group is taken from the Space Group entry on the Unit Cells window. Since
1834we did not discover any cell doubling, leave the <span class=SpellE>kx</span> <span
1835class=SpellE><span class=GramE>ky</span></span> <span class=SpellE>kz</span>
1836entries as they are. Do select <span class=SpellE><b style='mso-bidi-font-weight:
1837normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1838minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Mn</span></b></span>
1839from the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1840mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1841minor-latin'>test for mag. atoms</span></b> pulldown as that will restrict the
1842models to those with a nonzero magnetic moment on the <span class=SpellE>Mn</span>
1843atoms. We will discuss the other options in another tutorial. Press <b
1844style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1845mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1846minor-latin'>Ok</span></b>. A popup dialog will appear reminding you how to
1847cite the Bilbao routine in any paper you write using this facility.</p>
1848
1849<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1850 id="Picture_x0020_16" o:spid="_x0000_i1054" type="#_x0000_t75" style='width:357.75pt;
1851 height:123.75pt;visibility:visible;mso-wrap-style:square'>
1852 <v:imagedata src="Magnetic%20Structures-I_files/image019.png" o:title=""/>
1853</v:shape><![endif]--><![if !vml]><img border=0 width=477 height=165
1854src="Magnetic%20Structures-I_files/image020.gif" v:shapes="Picture_x0020_16"><![endif]></span></p>
1855
1856<p class=MsoNormal>Press <b style='mso-bidi-font-weight:normal'><span
1857style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1858mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Ok</span></b>,
1859the nag note will also appear on the console and after a pause, the console
1860will show “request OK” indicating that the Bilbao site has responded with some
1861results. GSAS-II will next display a File Dialog asking for a project name to
1862save this project; change the directory to a useful place for your work on this
1863tutorial and give the project a name; I used <b style='mso-bidi-font-weight:
1864normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1865minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>LaMnO3
1866base.<o:p></o:p></span></b></p>
1867
1868<p class=MsoNormal>The GSAS-II data window will display the results from
1869k-SUBGROUPSMAG. (If k-SUBGROUPSMAG failed because you lack internet access,
1870this file is located in the same location as the powder data and <span
1871class=SpellE>cif</span> files used above were found. Do <b style='mso-bidi-font-weight:
1872normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1873minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>File/Open
1874Project</span></b> from the main menu to access it “<b style='mso-bidi-font-weight:
1875normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1876minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>LaMnO3
1877<span class=SpellE>base.gpx</span></span></b>”).</p>
1878
1879<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1880 id="_x0000_i1053" type="#_x0000_t75" style='width:357.75pt;height:240.75pt;
1881 visibility:visible;mso-wrap-style:square'>
1882 <v:imagedata src="Magnetic%20Structures-I_files/image021.png" o:title=""/>
1883</v:shape><![endif]--><![if !vml]><img border=0 width=477 height=321
1884src="Magnetic%20Structures-I_files/image022.gif" v:shapes="_x0000_i1053"><![endif]></span></p>
1885
1886<p class=MsoNormal>The table shows all the magnetic space groups that are
1887possible starting with P n m <span class=GramE>a and</span> zero propagation
1888vector; this is noted in the table heading. Notice that it goes all the way to
1889a triclinic P1 magnetic space group; you probably will never need to go that
1890far to find a suitable magnetic space group. The ones marked ‘Keep’ have a
1891possibly magnetic <span class=SpellE>Mn</span> atom based on the magnetic site
1892symmetries of the transformed atom positions (there may be more than one). The <span
1893class=SpellE>Uniq</span> column indicates how many unique <span class=SpellE>Mn</span>
1894atoms are present in the magnetic structure; usually one wants to select one
1895with the smallest number of magnetic sites. Each entry also shows the
1896transformation matrix in symbolic form and the necessary origin shift so that
1897the new structure is properly positioned to satisfy the new space group. <span
1898class=SpellE><span class=GramE>nConj</span></span> indicates how many other
1899magnetic space groups are members of the conjugate class (in this case only 1
1900for every space group) and <span class=SpellE>nSup</span> shows how many super
1901groups there are for each space group. Those with only one may have just the
1902parent space group as their super group; these are the “maximal” subgroups
1903resulting from the loss of just a single symmetry generator. The orthorhombic
1904ones (1-24) are all transformed so the cell matches the parent; this is the
1905default action. K-SUBGROUPSMAG returned these in the standard orthorhombic
1906setting; GSAS-II reset these to match the parent. The <b style='mso-bidi-font-weight:
1907normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1908minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Try</span></b>
1909box is for you to test the reflection indexing of each structure to be sure all
1910the magnetic peaks are included. Try each of the first 3 that are marked Keep
1911(you may recognize these from the Simple Magnetic tutorial). As you select each
1912one the powder pattern will be replotted showing the allowed lines. For the 2<sup>nd</sup>
1913one, <span class=SpellE><b style='mso-bidi-font-weight:normal'><span
1914style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1915mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Pn’ma</span></b></span><b
1916style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1917mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1918minor-latin'>’</span></b>, the plot shows all lines indexed (apart from the
1919contaminant peak at 15.69°2&#920;).</p>
1920
1921<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1922 id="Picture_x0020_47" o:spid="_x0000_i1052" type="#_x0000_t75" style='width:359.25pt;
1923 height:367.5pt;visibility:visible;mso-wrap-style:square'>
1924 <v:imagedata src="Magnetic%20Structures-I_files/image023.png" o:title=""/>
1925</v:shape><![endif]--><![if !vml]><img border=0 width=479 height=490
1926src="Magnetic%20Structures-I_files/image024.gif" v:shapes="Picture_x0020_47"><![endif]></span></p>
1927
1928<p class=MsoNormal>I’ve zoomed in on the low angle region for clarity. If you <span
1929class=GramE><b style='mso-bidi-font-weight:normal'><span style='font-family:
1930"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
1931minor-latin;mso-bidi-theme-font:minor-latin'>Try</span></b></span> the <span
1932class=SpellE><b style='mso-bidi-font-weight:normal'><span style='font-family:
1933"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
1934minor-latin;mso-bidi-theme-font:minor-latin'>Pnma</span></b></span> one as
1935well, it will index all the lines (even showing two that straddle the
1936contaminant line). You can then <span class=SpellE><span class=GramE>un”</span><b
1937style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1938mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1939minor-latin'>Keep</span></b></span>” the other 2 choices so they don’t appear
1940in a later step where you select the magnetic phase. Now do a <b
1941style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1942mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1943minor-latin'>Save project</span></b>; that will save your choices for later
1944(there should be at least two).</p>
1945
1946<h3>Step 6. Select a magnetic phase</h3>
1947
1948<p class=MsoNormal>In the previous step we discovered two possible highest
1949symmetry magnetic structures that both indexed all the reflections in the
1950powder pattern (in one case even the contaminant line) and allowed the <span
1951class=SpellE>Mn</span> atom sites to have magnetic moments. We will see those
1952next. Select the <b style='mso-bidi-font-weight:normal'><span style='font-family:
1953"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
1954minor-latin;mso-bidi-theme-font:minor-latin'>LaMnO3</span></b> phase from the
1955GSAS-II data tree (under Phases). The General tab is shown for this nuclear
1956phase.</p>
1957
1958<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1959 id="Picture_x0020_48" o:spid="_x0000_i1051" type="#_x0000_t75" style='width:5in;
1960 height:217.5pt;visibility:visible;mso-wrap-style:square'>
1961 <v:imagedata src="Magnetic%20Structures-I_files/image025.png" o:title=""/>
1962</v:shape><![endif]--><![if !vml]><img border=0 width=480 height=290
1963src="Magnetic%20Structures-I_files/image026.gif" v:shapes="Picture_x0020_48"><![endif]></span></p>
1964
1965<p class=MsoNormal>Do <b style='mso-bidi-font-weight:normal'><span
1966style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1967mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Compute/Select
1968magnetic/subgroup phase</span></b>; that will make a small popup dialog</p>
1969
1970<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1971 id="Picture_x0020_49" o:spid="_x0000_i1050" type="#_x0000_t75" style='width:207.75pt;
1972 height:222.75pt;visibility:visible;mso-wrap-style:square'>
1973 <v:imagedata src="Magnetic%20Structures-I_files/image027.png" o:title=""/>
1974</v:shape><![endif]--><![if !vml]><img border=0 width=277 height=297
1975src="Magnetic%20Structures-I_files/image028.gif" v:shapes="Picture_x0020_49"><![endif]></span></p>
1976
1977<p class=MsoNormal>This shows all magnetic phases that were marked Keep in the
1978Unit Cells table; for each you see the transformation and vector (occasionally
1979two results will have the same space group but have different vectors). Select
1980the 1<sup>st</sup> one and press <b style='mso-bidi-font-weight:normal'><span
1981style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1982mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>OK</span></b>;
1983a new popup dialog will appear.</p>
1984
1985<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1986 id="Picture_x0020_50" o:spid="_x0000_i1049" type="#_x0000_t75" style='width:262.5pt;
1987 height:92.25pt;visibility:visible;mso-wrap-style:square'>
1988 <v:imagedata src="Magnetic%20Structures-I_files/image029.png" o:title=""/>
1989</v:shape><![endif]--><![if !vml]><img border=0 width=350 height=123
1990src="Magnetic%20Structures-I_files/image030.gif" v:shapes="Picture_x0020_50"><![endif]></span></p>
1991
1992<p class=MsoNormal>This shows the magnetic atoms in this structure and allows
1993one to reject certain ones that are known to not be magnetic. If you press Delete
1994then this space group will be unmarked Keep in the Unit Cell List and will not
1995be available for a future selection. If you select No then nothing will happen
1996and you can find this space group in a subsequent try of Select magnetic phase.
1997This space group is the desired one; press <span class=GramE><b
1998style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1999mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2000minor-latin'>Yes</span></b></span> to select it. The project will be saved
2001first, then a File Dialog box will appear offering a new project file name (<b
2002style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2003mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2004minor-latin'>LaMnO3 mag_2.gpx</span></b>) for saving the project and renaming
2005it. It will be in the same directory as the original one (LaMnO3 <span
2006class=SpellE>base.gpx</span>). Press <b style='mso-bidi-font-weight:normal'><span
2007style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2008mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Save</span></b>;
2009the new project will be opened to the General tab for magnetic phase just
2010created.</p>
2011
2012<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2013 id="Picture_x0020_17" o:spid="_x0000_i1048" type="#_x0000_t75" style='width:357pt;
2014 height:232.5pt;visibility:visible;mso-wrap-style:square'>
2015 <v:imagedata src="Magnetic%20Structures-I_files/image031.png" o:title=""/>
2016</v:shape><![endif]--><![if !vml]><img border=0 width=476 height=310
2017src="Magnetic%20Structures-I_files/image032.gif" v:shapes="Picture_x0020_17"><![endif]></span></p>
2018
2019<p class=MsoNormal>The phase is named with “mag_2” appended to the end, the
2020phase type is magnetic and there are magnetic spin operator selections part way
2021down the page. These are properly set for the chosen magnetic space group <span
2022class=SpellE>Pn’ma</span>’ as “red”<span class=GramE>, ”</span>black”, ”red”.
2023You also can see the <span class=SpellE>Lande</span>’ g factor can be changed
2024if needed and it only contains the <span class=SpellE>Mn</span> atom. Notice
2025that the base project is unchanged (and closed) in this process. That allows
2026you to go back to it to try another magnetic phase if necessary (in this case
2027the <span class=SpellE>Pnma</span> phase). Also note that the k-SUBGROUPSMAG
2028results table has been deleted from the Unit Cells List; this keeps you from
2029inadvertently making a second magnetic phase in this project that would clash
2030with the first one. Now, let’s explore the <span class=SpellE>Pn’ma</span>’
2031magnetic structure.</p>
2032
2033<h3>Step 7. Solving the magnetic structure</h3>
2034
2035<h4 style='margin-left:.25in;text-indent:-.25in;mso-list:l3 level1 lfo8'><![if !supportLists]><span
2036style='mso-fareast-font-family:Cambria;mso-fareast-theme-font:major-latin;
2037mso-bidi-font-family:Cambria;mso-bidi-theme-font:major-latin'><span
2038style='mso-list:Ignore'>1.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;
2039</span></span></span><![endif]>Test the <span class=SpellE>Pn’ma</span>’ model</h4>
2040
2041<p class=MsoNormal>So now we have a spin arrangement to consider, <span
2042class=SpellE>Pn’ma</span>’, but we do not know the magnetic moment components, <span
2043class=SpellE>Mx</span>, My &amp; <span class=SpellE>Mz</span>. However, since
2044the 1<sup>st </sup>reflection (the 010) is magnetic and strong, it is likely
2045that the value of <span class=GramE>My=</span>0. We can force this (to avoid
2046refinement problems) by making a ‘hold’ on its value. Select the <b
2047style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2048mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2049minor-latin'>Constraints</span></b> item from the GSAS-II tree; it will show
2050the constraints generated when the magnetic phase was made</p>
2051
2052<p class=MsoNormal><o:p>&nbsp;</o:p></p>
2053
2054<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2055 id="_x0000_i1047" type="#_x0000_t75" style='width:359.25pt;height:139.5pt;
2056 visibility:visible;mso-wrap-style:square'>
2057 <v:imagedata src="Magnetic%20Structures-I_files/image033.png" o:title=""/>
2058</v:shape><![endif]--><![if !vml]><img border=0 width=479 height=186
2059src="Magnetic%20Structures-I_files/image034.gif" v:shapes="_x0000_i1047"><![endif]></span></p>
2060
2061<p class=MsoNormal>Under the <b style='mso-bidi-font-weight:normal'><span
2062style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2063mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Edit <span
2064class=SpellE>Costr</span>.</span></b> <span class=GramE>menu</span> item do <b
2065style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2066mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2067minor-latin'>Add hold</span></b>; a Hold phase variable window will appear</p>
2068
2069<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2070 id="Picture_x0020_19" o:spid="_x0000_i1046" type="#_x0000_t75" style='width:361.5pt;
2071 height:175.5pt;visibility:visible;mso-wrap-style:square'>
2072 <v:imagedata src="Magnetic%20Structures-I_files/image035.png" o:title=""/>
2073</v:shape><![endif]--><![if !vml]><img border=0 width=482 height=234
2074src="Magnetic%20Structures-I_files/image036.gif" v:shapes="Picture_x0020_19"><![endif]></span></p>
2075
2076<p class=MsoNormal>This can be simplified by putting <span class=GramE>My</span>
2077in the Name Filter box</p>
2078
2079<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2080 id="Picture_x0020_20" o:spid="_x0000_i1045" type="#_x0000_t75" style='width:361.5pt;
2081 height:175.5pt;visibility:visible;mso-wrap-style:square'>
2082 <v:imagedata src="Magnetic%20Structures-I_files/image037.png" o:title=""/>
2083</v:shape><![endif]--><![if !vml]><img border=0 width=482 height=234
2084src="Magnetic%20Structures-I_files/image038.gif" v:shapes="Picture_x0020_20"><![endif]></span></p>
2085
2086<p class=MsoNormal>Select the entry and press OK; the constraint window will
2087show the Hold at the bottom of the list.</p>
2088
2089<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2090 id="_x0000_i1044" type="#_x0000_t75" style='width:362.25pt;height:141pt;
2091 visibility:visible;mso-wrap-style:square'>
2092 <v:imagedata src="Magnetic%20Structures-I_files/image039.png" o:title=""/>
2093</v:shape><![endif]--><![if !vml]><img border=0 width=483 height=188
2094src="Magnetic%20Structures-I_files/image040.gif" v:shapes="_x0000_i1044"><![endif]></span></p>
2095
2096<p class=MsoNormal>Now return to phases and select <b style='mso-bidi-font-weight:
2097normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2098minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>La
2099<span class=SpellE>Mn</span> O3 mag_2</span></b> and the <b style='mso-bidi-font-weight:
2100normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2101minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Atoms</span></b>
2102tab; you should see</p>
2103
2104<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2105 id="Picture_x0020_22" o:spid="_x0000_i1043" type="#_x0000_t75" style='width:361.5pt;
2106 height:80.25pt;visibility:visible;mso-wrap-style:square'>
2107 <v:imagedata src="Magnetic%20Structures-I_files/image041.png" o:title=""/>
2108</v:shape><![endif]--><![if !vml]><img border=0 width=482 height=107
2109src="Magnetic%20Structures-I_files/image042.gif" v:shapes="Picture_x0020_22"><![endif]></span></p>
2110
2111<p class=MsoNormal>The least squares will not begin a refinement of <span
2112class=SpellE>Mx</span> &amp; <span class=SpellE>Mz</span> starting from zero
2113since either +/- values are equally possible; the result will be a singularity.
2114So these values must be offset so set them to <b style='mso-bidi-font-weight:
2115normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2116minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>1.0</span></b>
2117each. Do <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2118mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2119minor-latin'>Calculate/Refine</span></b>; the refinement will quickly converge
2120to <span class=SpellE>Rwp</span> ~14% and the powder plot will look like</p>
2121
2122<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2123 id="Picture_x0020_23" o:spid="_x0000_i1042" type="#_x0000_t75" style='width:360.75pt;
2124 height:294pt;visibility:visible;mso-wrap-style:square'>
2125 <v:imagedata src="Magnetic%20Structures-I_files/image043.png" o:title=""/>
2126</v:shape><![endif]--><![if !vml]><img border=0 width=481 height=392
2127src="Magnetic%20Structures-I_files/image044.gif" v:shapes="Picture_x0020_23"><![endif]></span></p>
2128
2129<p class=MsoNormal>There does not appear to be any calculated magnetic
2130intensity, but a zoom onto the low angle (10-30°2&#920;) part of the pattern
2131shows that some intensity was obtained, but clearly not enough.</p>
2132
2133<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2134 id="Picture_x0020_24" o:spid="_x0000_i1041" type="#_x0000_t75" style='width:359.25pt;
2135 height:293.25pt;visibility:visible;mso-wrap-style:square'>
2136 <v:imagedata src="Magnetic%20Structures-I_files/image045.png" o:title=""/>
2137</v:shape><![endif]--><![if !vml]><img border=0 width=479 height=391
2138src="Magnetic%20Structures-I_files/image046.gif" v:shapes="Picture_x0020_24"><![endif]></span></p>
2139
2140<p class=MsoNormal>The magnetic moment is clearly too small; to let the least
2141squares find a better value set the refine flag for <span class=SpellE>Mn</span>
2142to ‘<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2143mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2144minor-latin'>M</span></b>’ and repeat <b style='mso-bidi-font-weight:normal'><span
2145style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2146mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Calculate/Refine</span></b>.
2147The residual will drop considerably to <span class=SpellE>Rwp</span> ~8.7% and
2148the low angle portion will show a much better fit.</p>
2149
2150<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2151 id="Picture_x0020_25" o:spid="_x0000_i1040" type="#_x0000_t75" style='width:361.5pt;
2152 height:294.75pt;visibility:visible;mso-wrap-style:square'>
2153 <v:imagedata src="Magnetic%20Structures-I_files/image047.png" o:title=""/>
2154</v:shape><![endif]--><![if !vml]><img border=0 width=482 height=393
2155src="Magnetic%20Structures-I_files/image048.gif" v:shapes="Picture_x0020_25"><![endif]></span></p>
2156
2157<p class=MsoNormal>This appears to be a reasonable solution; a more complete
2158refinement still needs to be done, we’ll do that in the next step after we test
2159the <span class=SpellE>Pnma</span> model. <b style='mso-bidi-font-weight:normal'><span
2160style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2161mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Save</span></b>
2162the project.</p>
2163
2164<h4 style='margin-left:.25in;text-indent:-.25in;mso-list:l3 level1 lfo8'><![if !supportLists]><span
2165style='mso-fareast-font-family:Cambria;mso-fareast-theme-font:major-latin;
2166mso-bidi-font-family:Cambria;mso-bidi-theme-font:major-latin'><span
2167style='mso-list:Ignore'>2.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;
2168</span></span></span><![endif]>Test the <span class=SpellE>Pnma</span> model</h4>
2169
2170<p class=MsoNormal>Now reopen the original <b style='mso-bidi-font-weight:normal'><span
2171style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2172mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>LaMnO3 <span
2173class=SpellE>base.gpx</span></span></b> file saved at Step 5 above. Select <b
2174style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2175mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2176minor-latin'>La <span class=SpellE>Mn</span> O3</span></b> phase from the
2177GSAS-II tree; the General tab will be shown</p>
2178
2179<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2180 id="Picture_x0020_26" o:spid="_x0000_i1039" type="#_x0000_t75" style='width:5in;
2181 height:204.75pt;visibility:visible;mso-wrap-style:square'>
2182 <v:imagedata src="Magnetic%20Structures-I_files/image049.png" o:title=""/>
2183</v:shape><![endif]--><![if !vml]><img border=0 width=480 height=273
2184src="Magnetic%20Structures-I_files/image050.gif" v:shapes="Picture_x0020_26"><![endif]></span></p>
2185
2186<p class=MsoNormal>Do <b style='mso-bidi-font-weight:normal'><span
2187style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2188mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Compute/Select
2189magnetic phase</span></b>; the magnetic phase selection box will show again</p>
2190
2191<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2192 id="Picture_x0020_54" o:spid="_x0000_i1038" type="#_x0000_t75" style='width:207.75pt;
2193 height:222.75pt;visibility:visible;mso-wrap-style:square'>
2194 <v:imagedata src="Magnetic%20Structures-I_files/image027.png" o:title=""/>
2195</v:shape><![endif]--><![if !vml]><img border=0 width=277 height=297
2196src="Magnetic%20Structures-I_files/image028.gif" v:shapes="Picture_x0020_54"><![endif]></span></p>
2197
2198<p class=MsoNormal>This time select the second choice “<b style='mso-bidi-font-weight:
2199normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2200minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>(8)
2201<span class=SpellE>Pnma</span>; (<span class=SpellE>a<span class=GramE>,b,c</span></span>)
2202+ (0,0,0)</span></b>” and press <b style='mso-bidi-font-weight:normal'><span
2203style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2204mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>OK</span></b>.
2205A new popup dialog will appear</p>
2206
2207<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2208 id="Picture_x0020_55" o:spid="_x0000_i1037" type="#_x0000_t75" style='width:262.5pt;
2209 height:92.25pt;visibility:visible;mso-wrap-style:square'>
2210 <v:imagedata src="Magnetic%20Structures-I_files/image051.png" o:title=""/>
2211</v:shape><![endif]--><![if !vml]><img border=0 width=350 height=123
2212src="Magnetic%20Structures-I_files/image052.gif" v:shapes="Picture_x0020_55"><![endif]></span></p>
2213
2214<p class=MsoNormal>Press <span class=GramE><b style='mso-bidi-font-weight:normal'><span
2215style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2216mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Yes</span></b></span>
2217to select this choice; a File dialog will appear with a new project name for
2218this magnet model (<b style='mso-bidi-font-weight:normal'><span
2219style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2220mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>LaMnO3
2221mag_8.gpx</span></b>). Press <b style='mso-bidi-font-weight:normal'><span
2222style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2223mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Save</span></b>
2224to select it; the projects will be exchanged opening the new magnetic one
2225showing the <span class=SpellE>Pnma</span> magnetic phase</p>
2226
2227<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2228 id="Picture_x0020_30" o:spid="_x0000_i1036" type="#_x0000_t75" style='width:363pt;
2229 height:233.25pt;visibility:visible;mso-wrap-style:square'>
2230 <v:imagedata src="Magnetic%20Structures-I_files/image053.png" o:title=""/>
2231</v:shape><![endif]--><![if !vml]><img border=0 width=484 height=311
2232src="Magnetic%20Structures-I_files/image054.gif" v:shapes="Picture_x0020_30"><![endif]></span></p>
2233
2234<p class=MsoNormal>This time all the spin operators are “black”. Select the
2235Atoms tab</p>
2236
2237<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2238 id="Picture_x0020_33" o:spid="_x0000_i1035" type="#_x0000_t75" style='width:5in;
2239 height:88.5pt;visibility:visible;mso-wrap-style:square'>
2240 <v:imagedata src="Magnetic%20Structures-I_files/image055.png" o:title=""/>
2241</v:shape><![endif]--><![if !vml]><img border=0 width=480 height=118
2242src="Magnetic%20Structures-I_files/image056.gif" v:shapes="Picture_x0020_33"><![endif]></span></p>
2243
2244<p class=MsoNormal>Again, one can make the same argument that since the 010
2245reflection is large then <span class=GramE>My</span> should be zero. Set <span
2246class=SpellE><b style='mso-bidi-font-weight:normal'><span style='font-family:
2247"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
2248minor-latin;mso-bidi-theme-font:minor-latin'>Mx</span></b></span> &amp; <span
2249class=SpellE><b style='mso-bidi-font-weight:normal'><span style='font-family:
2250"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
2251minor-latin;mso-bidi-theme-font:minor-latin'>Mz</span></b></span> to 1.0 and
2252then go to <b style='mso-bidi-font-weight:normal'><span style='font-family:
2253"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
2254minor-latin;mso-bidi-theme-font:minor-latin'>Constraints</span></b> and set the
2255hold on <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2256mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2257minor-latin'>1:<span class=GramE>:AMy:0</span></span></b>. Do <b
2258style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2259mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2260minor-latin'>Calculate/Refine</span></b> from the main menu to do a Rietveld
2261refinement. It converges to <span class=SpellE>Rwp</span> ~14%; about the same
2262as the <span class=SpellE>Pn’ma</span>’ model at the same step. The low angle
2263portion of the powder pattern shows</p>
2264
2265<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2266 id="Picture_x0020_34" o:spid="_x0000_i1034" type="#_x0000_t75" style='width:358.5pt;
2267 height:292.5pt;visibility:visible;mso-wrap-style:square'>
2268 <v:imagedata src="Magnetic%20Structures-I_files/image057.png" o:title=""/>
2269</v:shape><![endif]--><![if !vml]><img border=0 width=478 height=390
2270src="Magnetic%20Structures-I_files/image058.gif" v:shapes="Picture_x0020_34"><![endif]></span></p>
2271
2272<p class=MsoNormal>There is intensity in the lowest angle reflection (the 010)
2273but not enough. Again we’ll try to refine the <span class=SpellE>Mx</span>
2274&amp; <span class=SpellE>Mz</span> components to see what happens. Set the
2275refine flag for <span class=SpellE>Mn</span> to ‘<b style='mso-bidi-font-weight:
2276normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2277minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>M</span></b>’
2278and repeat <b style='mso-bidi-font-weight:normal'><span style='font-family:
2279"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
2280minor-latin;mso-bidi-theme-font:minor-latin'>Calculate/Refine</span></b>. The
2281residual will drop to <span class=SpellE>Rwp</span> ~10% and the low angle
2282portion will show a much better fit which is very similar, but slightly poorer
2283than the result from the <span class=SpellE>Pn’ma</span>’ model. To see how,
2284examine a slightly higher angle region (30-55°2&#920;) and compare it with the
2285same region for the plot for the <span class=SpellE>Pn’ma</span>’ model (you’ll
2286need2 instances of GSAS-II running to do this)</p>
2287
2288<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2289 id="Picture_x0020_37" o:spid="_x0000_i1033" type="#_x0000_t75" style='width:5in;
2290 height:123pt;visibility:visible;mso-wrap-style:square'>
2291 <v:imagedata src="Magnetic%20Structures-I_files/image059.png" o:title=""/>
2292</v:shape><![endif]--><![if !vml]><img border=0 width=480 height=164
2293src="Magnetic%20Structures-I_files/image060.gif" v:shapes="Picture_x0020_37"><![endif]></span></p>
2294
2295<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2296 id="Picture_x0020_38" o:spid="_x0000_i1032" type="#_x0000_t75" style='width:358.5pt;
2297 height:114pt;visibility:visible;mso-wrap-style:square'>
2298 <v:imagedata src="Magnetic%20Structures-I_files/image061.png" o:title=""/>
2299</v:shape><![endif]--><![if !vml]><img border=0 width=478 height=152
2300src="Magnetic%20Structures-I_files/image062.gif" v:shapes="Picture_x0020_38"><![endif]></span></p>
2301
2302<p class=MsoNormal>You can see in particular at the pair of peaks at 33.3 and
230334.4°2&#920; that are well fit by the <span class=SpellE>Pn’ma</span>’ model
2304and not by the <span class=SpellE>Pnma</span> one. On this basis the <span
2305class=SpellE>Pnma</span> model is rejected and the <span class=SpellE>Pn’ma</span>’
2306is selected as probably correct. NB: neither model produced any intensity for
2307the peak at ~15.69°2&#920;, so it is most likely to be from a minor
2308contaminating phase; we can either ignore it or exclude it in the final
2309refinements.</p>
2310
2311<h3>Step 8. Complete refinement of the <span class=SpellE>Pn’ma</span>’ model
2312for LaMnO<sub>3</sub></h3>
2313
2314<p class=MsoNormal>Reopen the <b style='mso-bidi-font-weight:normal'><span
2315style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2316mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>La <span
2317class=SpellE>Mn</span> O3 mag_2.gpx</span></b> project file which should have
2318the <span class=SpellE>Pn’ma</span>’ model for the magnetic structure, and look
2319at the powder pattern to decide how to proceed to complete the refinement.</p>
2320
2321<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2322 id="Picture_x0020_39" o:spid="_x0000_i1031" type="#_x0000_t75" style='width:359.25pt;
2323 height:282.75pt;visibility:visible;mso-wrap-style:square'>
2324 <v:imagedata src="Magnetic%20Structures-I_files/image063.png" o:title=""/>
2325</v:shape><![endif]--><![if !vml]><img border=0 width=479 height=377
2326src="Magnetic%20Structures-I_files/image064.gif" v:shapes="Picture_x0020_39"><![endif]></span></p>
2327
2328<p class=MsoNormal>Looking at the plot, it would seem that the lattice
2329parameters and sample position need to be refined. It is important to remember
2330that if a parameter in one phase is varied then the corresponding one in the
2331other phase must also be varied, otherwise GSAS-II will report the error and
2332refuse to attempt the refinement. To set refinement of the lattice parameters,
2333bring up the <b style='mso-bidi-font-weight:normal'><span style='font-family:
2334"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
2335minor-latin;mso-bidi-theme-font:minor-latin'>General</span></b> tab for each
2336phase &amp; check the <b style='mso-bidi-font-weight:normal'><span
2337style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2338mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Refine unit
2339cell</span></b> box for the lattice parameters. Then select <b
2340style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2341mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2342minor-latin'>Sample Parameters</span></b> for the PWDR entry</p>
2343
2344<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2345 id="Picture_x0020_40" o:spid="_x0000_i1030" type="#_x0000_t75" style='width:358.5pt;
2346 height:225.75pt;visibility:visible;mso-wrap-style:square'>
2347 <v:imagedata src="Magnetic%20Structures-I_files/image065.png" o:title=""/>
2348</v:shape><![endif]--><![if !vml]><img border=0 width=478 height=301
2349src="Magnetic%20Structures-I_files/image066.gif" v:shapes="Picture_x0020_40"><![endif]></span></p>
2350
2351<p class=MsoNormal>Since the scan covers a very wide range in 2<span
2352style='font-family:Symbol'>Q</span>, both sample displacements can be refined.
2353Check both <b style='mso-bidi-font-weight:normal'><span style='font-family:
2354"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
2355minor-latin;mso-bidi-theme-font:minor-latin'>Sample X</span></b> and <b
2356style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2357mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2358minor-latin'>Y <span class=SpellE>displ</span></span></b> parameters. NB: if
2359the correct <b style='mso-bidi-font-weight:normal'><span style='font-family:
2360"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
2361minor-latin;mso-bidi-theme-font:minor-latin'>Goniometer radius</span></b> (<b
2362style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2363mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2364minor-latin'>650</span></b>mm) is used, these displacements will be in microns.
2365Also, it would appear that the instrument parameters do not adequately describe
2366the anisotropic broadening of the lowest angle reflection so we will need to
2367include that. Select <b style='mso-bidi-font-weight:normal'><span
2368style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2369mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Instrument
2370Parameters</span></b> from the PWDR entry and check the <b style='mso-bidi-font-weight:
2371normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2372minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>U,
2373V, W &amp;</span></b> <b style='mso-bidi-font-weight:normal'><span
2374style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2375mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>SH/L Refine</span></b>
2376boxes. Now do <b style='mso-bidi-font-weight:normal'><span style='font-family:
2377"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
2378minor-latin;mso-bidi-theme-font:minor-latin'>Calculate/Refine</span></b> until
2379convergence is achieved (i.e. <span class=SpellE>Rwp</span> doesn’t change).
2380This will be 2-3 times. When done my <span class=SpellE>Rwp</span> was ~6.2%
2381with a nice clean plot</p>
2382
2383<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2384 id="Picture_x0020_41" o:spid="_x0000_i1029" type="#_x0000_t75" style='width:358.5pt;
2385 height:282pt;visibility:visible;mso-wrap-style:square'>
2386 <v:imagedata src="Magnetic%20Structures-I_files/image067.png" o:title=""/>
2387</v:shape><![endif]--><![if !vml]><img border=0 width=478 height=376
2388src="Magnetic%20Structures-I_files/image068.gif" v:shapes="Picture_x0020_41"><![endif]></span></p>
2389
2390<p class=MsoNormal>Now we can add refinement of the atom positions and thermal
2391parameters. For <b style='mso-bidi-font-weight:normal'><span style='font-family:
2392"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
2393minor-latin;mso-bidi-theme-font:minor-latin'>Atoms</span></b> tab of the <b
2394style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2395mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2396minor-latin'>LaMnO3</span></b> phase, double click the refine column heading
2397and select <b style='mso-bidi-font-weight:normal'><span style='font-family:
2398"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
2399minor-latin;mso-bidi-theme-font:minor-latin'>X</span></b> &amp; <b
2400style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2401mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2402minor-latin'>U.</span></b> This will add these parameters as allowed by
2403symmetry to the refinement. Now go to the <b style='mso-bidi-font-weight:normal'><span
2404style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2405mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Atoms</span></b>
2406tab for <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2407mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2408minor-latin'>La <span class=SpellE>Mn</span> O3 mag_2</span></b> and double
2409click the refine tab. Select <b style='mso-bidi-font-weight:normal'><span
2410style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2411mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>U</span></b>
2412&amp; <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2413mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2414minor-latin'>M</span></b>; the <span class=SpellE>Uiso</span> for the <span
2415class=SpellE>Mn</span> atom is tied via a constraint to the <span class=SpellE>Mn</span>
2416in the other phase. Now select <b style='mso-bidi-font-weight:normal'><span
2417style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2418mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Background</span></b>
2419from the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2420mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2421minor-latin'>PWDR</span></b> entry and increase the number of terms to <b
2422style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2423mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2424minor-latin'>6</span></b>. Finally do <b style='mso-bidi-font-weight:normal'><span
2425style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2426mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Calculate/Refine</span></b>
2427until convergence (1-2 times). My <span class=SpellE>Rwp</span> was 5.95% with
2428a plot that is hardly different from the previous one. If you press the ‘<b
2429style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2430mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2431minor-latin'></span></b> key with the focus on the plot, GSAS-II will show
2432the weighted difference curve below the plot</p>
2433
2434<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2435 id="Picture_x0020_42" o:spid="_x0000_i1028" type="#_x0000_t75" style='width:357.75pt;
2436 height:281.25pt;visibility:visible;mso-wrap-style:square'>
2437 <v:imagedata src="Magnetic%20Structures-I_files/image069.png" o:title=""/>
2438</v:shape><![endif]--><![if !vml]><img border=0 width=477 height=375
2439src="Magnetic%20Structures-I_files/image070.gif" v:shapes="Picture_x0020_42"><![endif]></span></p>
2440
2441<p class=MsoNormal>This curve shows a couple of peaks which are from some
2442contaminating phase, but otherwise the fluctuations are mostly within 2<span
2443style='font-family:Symbol'>s</span> of zero. Finally examine the magnetic
2444moment components of the <span class=SpellE>Mn</span> atom; <span class=SpellE><b
2445style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2446mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2447minor-latin'>Mz</span></b></span> is close to zero. It is likely that it is
2448zero; set it to <b style='mso-bidi-font-weight:normal'><span style='font-family:
2449"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
2450minor-latin;mso-bidi-theme-font:minor-latin'>zero</span></b> and then go to the
2451<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2452mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2453minor-latin'>Constraints</span></b> tree item and add a hold for the <b
2454style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2455mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2456minor-latin'>1::AMz:0</span></b> parameter so that it stays at zero. Repeat the
2457refinement; the residual is unchanged showing that setting <span class=SpellE>Mz</span>=0
2458was a valid assumption.</p>
2459
2460<h3>Step 9. Draw the magnetic structure of LaMnO<sub>3</sub></h3>
2461
2462<p class=MsoNormal>To draw the magnetic structure select the <b
2463style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2464mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2465minor-latin'>Draw Atoms</span></b> tab for the magnetic phase. The table will
2466have a single line matching that of the Atoms table with a few extra columns.</p>
2467
2468<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2469 id="Picture_x0020_43" o:spid="_x0000_i1027" type="#_x0000_t75" style='width:362.25pt;
2470 height:84.75pt;visibility:visible;mso-wrap-style:square'>
2471 <v:imagedata src="Magnetic%20Structures-I_files/image071.png" o:title=""/>
2472</v:shape><![endif]--><![if !vml]><img border=0 width=483 height=113
2473src="Magnetic%20Structures-I_files/image072.gif" v:shapes="Picture_x0020_43"><![endif]></span></p>
2474
2475<p class=MsoNormal>The plot will show one atom with magnetic moment. Select the
2476atom in the table and do <span class=GramE><b style='mso-bidi-font-weight:normal'><span
2477style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2478mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Edit</span></b></span><b
2479style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2480mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2481minor-latin'> Figure/Fill unit cell</span></b>. The table will show additional
2482entries</p>
2483
2484<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2485 id="Picture_x0020_44" o:spid="_x0000_i1026" type="#_x0000_t75" style='width:5in;
2486 height:139.5pt;visibility:visible;mso-wrap-style:square'>
2487 <v:imagedata src="Magnetic%20Structures-I_files/image073.png" o:title=""/>
2488</v:shape><![endif]--><![if !vml]><img border=0 width=480 height=186
2489src="Magnetic%20Structures-I_files/image074.gif" v:shapes="Picture_x0020_44"><![endif]></span></p>
2490
2491<p class=MsoNormal>The plot will show the unit cell contents of <span
2492class=SpellE>Mn</span> atoms each with its magnetic moment; they are arranged
2493in layers along the b-axis with the <span class=GramE>moments</span>
2494antiparallel from one layer to the next. Some are red indicating that a spin
2495inversion operation was applied for that atom moment.</p>
2496
2497<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2498 id="Picture_x0020_45" o:spid="_x0000_i1025" type="#_x0000_t75" style='width:5in;
2499 height:368.25pt;visibility:visible;mso-wrap-style:square'>
2500 <v:imagedata src="Magnetic%20Structures-I_files/image075.png" o:title=""/>
2501</v:shape><![endif]--><![if !vml]><img border=0 width=480 height=491
2502src="Magnetic%20Structures-I_files/image076.gif" v:shapes="Picture_x0020_45"><![endif]></span></p>
2503
2504<p class=MsoNormal>This completes this tutorial; you can save the project if
2505you wish &amp; close GSAS-II.</p>
2506
2507<p class=MsoNormal>If desired you can try to repeat the 2<sup>nd</sup> example,
2508Ca doped LaMnO<sub>3</sub>, which is a ferromagnet. There is no cell doubling
2509so again the propagation vector <span class=SpellE>kx<span class=GramE>,ky,kz</span></span>
2510is zero and k-SUBGROUPSMAG will suggest 4 possible magnetic space groups for <span
2511class=SpellE>Pbnm</span> (a nonstandard variant of <span class=SpellE>Pnma</span>)
2512which have an even number of spin inversions. Again, if k-SUBGROUPSMAG is
2513unavailable, you can find the result in <b style='mso-bidi-font-weight:normal'><span
2514style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2515mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>LaCaMnO3 <span
2516class=SpellE>base.gpx</span></span></b>. There is no distinction based on
2517reflection extinctions, so all 4 must be tested as shown in the Simple Magnetic
2518Structures tutorial. You should find as before that the <span class=SpellE>Pbn’m</span>’
2519magnetic structure is the best one.</p>
2520
2521<p class=MsoNormal><o:p>&nbsp;</o:p></p>
2522
2523</div>
2524
2525</body>
2526
2527</html>
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