source: Tutorials/Magnetic-I/Magnetic Structures-I.htm @ 3624

Last change on this file since 3624 was 3624, checked in by vondreele, 3 years ago

update to current magnetic stuff

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412  <w:LsdException Locked="false" Priority="60" Name="Light Shading Accent 1"/>
413  <w:LsdException Locked="false" Priority="61" Name="Light List Accent 1"/>
414  <w:LsdException Locked="false" Priority="62" Name="Light Grid Accent 1"/>
415  <w:LsdException Locked="false" Priority="63" Name="Medium Shading 1 Accent 1"/>
416  <w:LsdException Locked="false" Priority="64" Name="Medium Shading 2 Accent 1"/>
417  <w:LsdException Locked="false" Priority="65" Name="Medium List 1 Accent 1"/>
418  <w:LsdException Locked="false" SemiHidden="true" Name="Revision"/>
419  <w:LsdException Locked="false" Priority="34" QFormat="true"
420   Name="List Paragraph"/>
421  <w:LsdException Locked="false" Priority="29" QFormat="true" Name="Quote"/>
422  <w:LsdException Locked="false" Priority="30" QFormat="true"
423   Name="Intense Quote"/>
424  <w:LsdException Locked="false" Priority="66" Name="Medium List 2 Accent 1"/>
425  <w:LsdException Locked="false" Priority="67" Name="Medium Grid 1 Accent 1"/>
426  <w:LsdException Locked="false" Priority="68" Name="Medium Grid 2 Accent 1"/>
427  <w:LsdException Locked="false" Priority="69" Name="Medium Grid 3 Accent 1"/>
428  <w:LsdException Locked="false" Priority="70" Name="Dark List Accent 1"/>
429  <w:LsdException Locked="false" Priority="71" Name="Colorful Shading Accent 1"/>
430  <w:LsdException Locked="false" Priority="72" Name="Colorful List Accent 1"/>
431  <w:LsdException Locked="false" Priority="73" Name="Colorful Grid Accent 1"/>
432  <w:LsdException Locked="false" Priority="60" Name="Light Shading Accent 2"/>
433  <w:LsdException Locked="false" Priority="61" Name="Light List Accent 2"/>
434  <w:LsdException Locked="false" Priority="62" Name="Light Grid Accent 2"/>
435  <w:LsdException Locked="false" Priority="63" Name="Medium Shading 1 Accent 2"/>
436  <w:LsdException Locked="false" Priority="64" Name="Medium Shading 2 Accent 2"/>
437  <w:LsdException Locked="false" Priority="65" Name="Medium List 1 Accent 2"/>
438  <w:LsdException Locked="false" Priority="66" Name="Medium List 2 Accent 2"/>
439  <w:LsdException Locked="false" Priority="67" Name="Medium Grid 1 Accent 2"/>
440  <w:LsdException Locked="false" Priority="68" Name="Medium Grid 2 Accent 2"/>
441  <w:LsdException Locked="false" Priority="69" Name="Medium Grid 3 Accent 2"/>
442  <w:LsdException Locked="false" Priority="70" Name="Dark List Accent 2"/>
443  <w:LsdException Locked="false" Priority="71" Name="Colorful Shading Accent 2"/>
444  <w:LsdException Locked="false" Priority="72" Name="Colorful List Accent 2"/>
445  <w:LsdException Locked="false" Priority="73" Name="Colorful Grid Accent 2"/>
446  <w:LsdException Locked="false" Priority="60" Name="Light Shading Accent 3"/>
447  <w:LsdException Locked="false" Priority="61" Name="Light List Accent 3"/>
448  <w:LsdException Locked="false" Priority="62" Name="Light Grid Accent 3"/>
449  <w:LsdException Locked="false" Priority="63" Name="Medium Shading 1 Accent 3"/>
450  <w:LsdException Locked="false" Priority="64" Name="Medium Shading 2 Accent 3"/>
451  <w:LsdException Locked="false" Priority="65" Name="Medium List 1 Accent 3"/>
452  <w:LsdException Locked="false" Priority="66" Name="Medium List 2 Accent 3"/>
453  <w:LsdException Locked="false" Priority="67" Name="Medium Grid 1 Accent 3"/>
454  <w:LsdException Locked="false" Priority="68" Name="Medium Grid 2 Accent 3"/>
455  <w:LsdException Locked="false" Priority="69" Name="Medium Grid 3 Accent 3"/>
456  <w:LsdException Locked="false" Priority="70" Name="Dark List Accent 3"/>
457  <w:LsdException Locked="false" Priority="71" Name="Colorful Shading Accent 3"/>
458  <w:LsdException Locked="false" Priority="72" Name="Colorful List Accent 3"/>
459  <w:LsdException Locked="false" Priority="73" Name="Colorful Grid Accent 3"/>
460  <w:LsdException Locked="false" Priority="60" Name="Light Shading Accent 4"/>
461  <w:LsdException Locked="false" Priority="61" Name="Light List Accent 4"/>
462  <w:LsdException Locked="false" Priority="62" Name="Light Grid Accent 4"/>
463  <w:LsdException Locked="false" Priority="63" Name="Medium Shading 1 Accent 4"/>
464  <w:LsdException Locked="false" Priority="64" Name="Medium Shading 2 Accent 4"/>
465  <w:LsdException Locked="false" Priority="65" Name="Medium List 1 Accent 4"/>
466  <w:LsdException Locked="false" Priority="66" Name="Medium List 2 Accent 4"/>
467  <w:LsdException Locked="false" Priority="67" Name="Medium Grid 1 Accent 4"/>
468  <w:LsdException Locked="false" Priority="68" Name="Medium Grid 2 Accent 4"/>
469  <w:LsdException Locked="false" Priority="69" Name="Medium Grid 3 Accent 4"/>
470  <w:LsdException Locked="false" Priority="70" Name="Dark List Accent 4"/>
471  <w:LsdException Locked="false" Priority="71" Name="Colorful Shading Accent 4"/>
472  <w:LsdException Locked="false" Priority="72" Name="Colorful List Accent 4"/>
473  <w:LsdException Locked="false" Priority="73" Name="Colorful Grid Accent 4"/>
474  <w:LsdException Locked="false" Priority="60" Name="Light Shading Accent 5"/>
475  <w:LsdException Locked="false" Priority="61" Name="Light List Accent 5"/>
476  <w:LsdException Locked="false" Priority="62" Name="Light Grid Accent 5"/>
477  <w:LsdException Locked="false" Priority="63" Name="Medium Shading 1 Accent 5"/>
478  <w:LsdException Locked="false" Priority="64" Name="Medium Shading 2 Accent 5"/>
479  <w:LsdException Locked="false" Priority="65" Name="Medium List 1 Accent 5"/>
480  <w:LsdException Locked="false" Priority="66" Name="Medium List 2 Accent 5"/>
481  <w:LsdException Locked="false" Priority="67" Name="Medium Grid 1 Accent 5"/>
482  <w:LsdException Locked="false" Priority="68" Name="Medium Grid 2 Accent 5"/>
483  <w:LsdException Locked="false" Priority="69" Name="Medium Grid 3 Accent 5"/>
484  <w:LsdException Locked="false" Priority="70" Name="Dark List Accent 5"/>
485  <w:LsdException Locked="false" Priority="71" Name="Colorful Shading Accent 5"/>
486  <w:LsdException Locked="false" Priority="72" Name="Colorful List Accent 5"/>
487  <w:LsdException Locked="false" Priority="73" Name="Colorful Grid Accent 5"/>
488  <w:LsdException Locked="false" Priority="60" Name="Light Shading Accent 6"/>
489  <w:LsdException Locked="false" Priority="61" Name="Light List Accent 6"/>
490  <w:LsdException Locked="false" Priority="62" Name="Light Grid Accent 6"/>
491  <w:LsdException Locked="false" Priority="63" Name="Medium Shading 1 Accent 6"/>
492  <w:LsdException Locked="false" Priority="64" Name="Medium Shading 2 Accent 6"/>
493  <w:LsdException Locked="false" Priority="65" Name="Medium List 1 Accent 6"/>
494  <w:LsdException Locked="false" Priority="66" Name="Medium List 2 Accent 6"/>
495  <w:LsdException Locked="false" Priority="67" Name="Medium Grid 1 Accent 6"/>
496  <w:LsdException Locked="false" Priority="68" Name="Medium Grid 2 Accent 6"/>
497  <w:LsdException Locked="false" Priority="69" Name="Medium Grid 3 Accent 6"/>
498  <w:LsdException Locked="false" Priority="70" Name="Dark List Accent 6"/>
499  <w:LsdException Locked="false" Priority="71" Name="Colorful Shading Accent 6"/>
500  <w:LsdException Locked="false" Priority="72" Name="Colorful List Accent 6"/>
501  <w:LsdException Locked="false" Priority="73" Name="Colorful Grid Accent 6"/>
502  <w:LsdException Locked="false" Priority="19" QFormat="true"
503   Name="Subtle Emphasis"/>
504  <w:LsdException Locked="false" Priority="21" QFormat="true"
505   Name="Intense Emphasis"/>
506  <w:LsdException Locked="false" Priority="31" QFormat="true"
507   Name="Subtle Reference"/>
508  <w:LsdException Locked="false" Priority="32" QFormat="true"
509   Name="Intense Reference"/>
510  <w:LsdException Locked="false" Priority="33" QFormat="true" Name="Book Title"/>
511  <w:LsdException Locked="false" Priority="37" SemiHidden="true"
512   UnhideWhenUsed="true" Name="Bibliography"/>
513  <w:LsdException Locked="false" Priority="39" SemiHidden="true"
514   UnhideWhenUsed="true" QFormat="true" Name="TOC Heading"/>
515  <w:LsdException Locked="false" Priority="41" Name="Plain Table 1"/>
516  <w:LsdException Locked="false" Priority="42" Name="Plain Table 2"/>
517  <w:LsdException Locked="false" Priority="43" Name="Plain Table 3"/>
518  <w:LsdException Locked="false" Priority="44" Name="Plain Table 4"/>
519  <w:LsdException Locked="false" Priority="45" Name="Plain Table 5"/>
520  <w:LsdException Locked="false" Priority="40" Name="Grid Table Light"/>
521  <w:LsdException Locked="false" Priority="46" Name="Grid Table 1 Light"/>
522  <w:LsdException Locked="false" Priority="47" Name="Grid Table 2"/>
523  <w:LsdException Locked="false" Priority="48" Name="Grid Table 3"/>
524  <w:LsdException Locked="false" Priority="49" Name="Grid Table 4"/>
525  <w:LsdException Locked="false" Priority="50" Name="Grid Table 5 Dark"/>
526  <w:LsdException Locked="false" Priority="51" Name="Grid Table 6 Colorful"/>
527  <w:LsdException Locked="false" Priority="52" Name="Grid Table 7 Colorful"/>
528  <w:LsdException Locked="false" Priority="46"
529   Name="Grid Table 1 Light Accent 1"/>
530  <w:LsdException Locked="false" Priority="47" Name="Grid Table 2 Accent 1"/>
531  <w:LsdException Locked="false" Priority="48" Name="Grid Table 3 Accent 1"/>
532  <w:LsdException Locked="false" Priority="49" Name="Grid Table 4 Accent 1"/>
533  <w:LsdException Locked="false" Priority="50" Name="Grid Table 5 Dark Accent 1"/>
534  <w:LsdException Locked="false" Priority="51"
535   Name="Grid Table 6 Colorful Accent 1"/>
536  <w:LsdException Locked="false" Priority="52"
537   Name="Grid Table 7 Colorful Accent 1"/>
538  <w:LsdException Locked="false" Priority="46"
539   Name="Grid Table 1 Light Accent 2"/>
540  <w:LsdException Locked="false" Priority="47" Name="Grid Table 2 Accent 2"/>
541  <w:LsdException Locked="false" Priority="48" Name="Grid Table 3 Accent 2"/>
542  <w:LsdException Locked="false" Priority="49" Name="Grid Table 4 Accent 2"/>
543  <w:LsdException Locked="false" Priority="50" Name="Grid Table 5 Dark Accent 2"/>
544  <w:LsdException Locked="false" Priority="51"
545   Name="Grid Table 6 Colorful Accent 2"/>
546  <w:LsdException Locked="false" Priority="52"
547   Name="Grid Table 7 Colorful Accent 2"/>
548  <w:LsdException Locked="false" Priority="46"
549   Name="Grid Table 1 Light Accent 3"/>
550  <w:LsdException Locked="false" Priority="47" Name="Grid Table 2 Accent 3"/>
551  <w:LsdException Locked="false" Priority="48" Name="Grid Table 3 Accent 3"/>
552  <w:LsdException Locked="false" Priority="49" Name="Grid Table 4 Accent 3"/>
553  <w:LsdException Locked="false" Priority="50" Name="Grid Table 5 Dark Accent 3"/>
554  <w:LsdException Locked="false" Priority="51"
555   Name="Grid Table 6 Colorful Accent 3"/>
556  <w:LsdException Locked="false" Priority="52"
557   Name="Grid Table 7 Colorful Accent 3"/>
558  <w:LsdException Locked="false" Priority="46"
559   Name="Grid Table 1 Light Accent 4"/>
560  <w:LsdException Locked="false" Priority="47" Name="Grid Table 2 Accent 4"/>
561  <w:LsdException Locked="false" Priority="48" Name="Grid Table 3 Accent 4"/>
562  <w:LsdException Locked="false" Priority="49" Name="Grid Table 4 Accent 4"/>
563  <w:LsdException Locked="false" Priority="50" Name="Grid Table 5 Dark Accent 4"/>
564  <w:LsdException Locked="false" Priority="51"
565   Name="Grid Table 6 Colorful Accent 4"/>
566  <w:LsdException Locked="false" Priority="52"
567   Name="Grid Table 7 Colorful Accent 4"/>
568  <w:LsdException Locked="false" Priority="46"
569   Name="Grid Table 1 Light Accent 5"/>
570  <w:LsdException Locked="false" Priority="47" Name="Grid Table 2 Accent 5"/>
571  <w:LsdException Locked="false" Priority="48" Name="Grid Table 3 Accent 5"/>
572  <w:LsdException Locked="false" Priority="49" Name="Grid Table 4 Accent 5"/>
573  <w:LsdException Locked="false" Priority="50" Name="Grid Table 5 Dark Accent 5"/>
574  <w:LsdException Locked="false" Priority="51"
575   Name="Grid Table 6 Colorful Accent 5"/>
576  <w:LsdException Locked="false" Priority="52"
577   Name="Grid Table 7 Colorful Accent 5"/>
578  <w:LsdException Locked="false" Priority="46"
579   Name="Grid Table 1 Light Accent 6"/>
580  <w:LsdException Locked="false" Priority="47" Name="Grid Table 2 Accent 6"/>
581  <w:LsdException Locked="false" Priority="48" Name="Grid Table 3 Accent 6"/>
582  <w:LsdException Locked="false" Priority="49" Name="Grid Table 4 Accent 6"/>
583  <w:LsdException Locked="false" Priority="50" Name="Grid Table 5 Dark Accent 6"/>
584  <w:LsdException Locked="false" Priority="51"
585   Name="Grid Table 6 Colorful Accent 6"/>
586  <w:LsdException Locked="false" Priority="52"
587   Name="Grid Table 7 Colorful Accent 6"/>
588  <w:LsdException Locked="false" Priority="46" Name="List Table 1 Light"/>
589  <w:LsdException Locked="false" Priority="47" Name="List Table 2"/>
590  <w:LsdException Locked="false" Priority="48" Name="List Table 3"/>
591  <w:LsdException Locked="false" Priority="49" Name="List Table 4"/>
592  <w:LsdException Locked="false" Priority="50" Name="List Table 5 Dark"/>
593  <w:LsdException Locked="false" Priority="51" Name="List Table 6 Colorful"/>
594  <w:LsdException Locked="false" Priority="52" Name="List Table 7 Colorful"/>
595  <w:LsdException Locked="false" Priority="46"
596   Name="List Table 1 Light Accent 1"/>
597  <w:LsdException Locked="false" Priority="47" Name="List Table 2 Accent 1"/>
598  <w:LsdException Locked="false" Priority="48" Name="List Table 3 Accent 1"/>
599  <w:LsdException Locked="false" Priority="49" Name="List Table 4 Accent 1"/>
600  <w:LsdException Locked="false" Priority="50" Name="List Table 5 Dark Accent 1"/>
601  <w:LsdException Locked="false" Priority="51"
602   Name="List Table 6 Colorful Accent 1"/>
603  <w:LsdException Locked="false" Priority="52"
604   Name="List Table 7 Colorful Accent 1"/>
605  <w:LsdException Locked="false" Priority="46"
606   Name="List Table 1 Light Accent 2"/>
607  <w:LsdException Locked="false" Priority="47" Name="List Table 2 Accent 2"/>
608  <w:LsdException Locked="false" Priority="48" Name="List Table 3 Accent 2"/>
609  <w:LsdException Locked="false" Priority="49" Name="List Table 4 Accent 2"/>
610  <w:LsdException Locked="false" Priority="50" Name="List Table 5 Dark Accent 2"/>
611  <w:LsdException Locked="false" Priority="51"
612   Name="List Table 6 Colorful Accent 2"/>
613  <w:LsdException Locked="false" Priority="52"
614   Name="List Table 7 Colorful Accent 2"/>
615  <w:LsdException Locked="false" Priority="46"
616   Name="List Table 1 Light Accent 3"/>
617  <w:LsdException Locked="false" Priority="47" Name="List Table 2 Accent 3"/>
618  <w:LsdException Locked="false" Priority="48" Name="List Table 3 Accent 3"/>
619  <w:LsdException Locked="false" Priority="49" Name="List Table 4 Accent 3"/>
620  <w:LsdException Locked="false" Priority="50" Name="List Table 5 Dark Accent 3"/>
621  <w:LsdException Locked="false" Priority="51"
622   Name="List Table 6 Colorful Accent 3"/>
623  <w:LsdException Locked="false" Priority="52"
624   Name="List Table 7 Colorful Accent 3"/>
625  <w:LsdException Locked="false" Priority="46"
626   Name="List Table 1 Light Accent 4"/>
627  <w:LsdException Locked="false" Priority="47" Name="List Table 2 Accent 4"/>
628  <w:LsdException Locked="false" Priority="48" Name="List Table 3 Accent 4"/>
629  <w:LsdException Locked="false" Priority="49" Name="List Table 4 Accent 4"/>
630  <w:LsdException Locked="false" Priority="50" Name="List Table 5 Dark Accent 4"/>
631  <w:LsdException Locked="false" Priority="51"
632   Name="List Table 6 Colorful Accent 4"/>
633  <w:LsdException Locked="false" Priority="52"
634   Name="List Table 7 Colorful Accent 4"/>
635  <w:LsdException Locked="false" Priority="46"
636   Name="List Table 1 Light Accent 5"/>
637  <w:LsdException Locked="false" Priority="47" Name="List Table 2 Accent 5"/>
638  <w:LsdException Locked="false" Priority="48" Name="List Table 3 Accent 5"/>
639  <w:LsdException Locked="false" Priority="49" Name="List Table 4 Accent 5"/>
640  <w:LsdException Locked="false" Priority="50" Name="List Table 5 Dark Accent 5"/>
641  <w:LsdException Locked="false" Priority="51"
642   Name="List Table 6 Colorful Accent 5"/>
643  <w:LsdException Locked="false" Priority="52"
644   Name="List Table 7 Colorful Accent 5"/>
645  <w:LsdException Locked="false" Priority="46"
646   Name="List Table 1 Light Accent 6"/>
647  <w:LsdException Locked="false" Priority="47" Name="List Table 2 Accent 6"/>
648  <w:LsdException Locked="false" Priority="48" Name="List Table 3 Accent 6"/>
649  <w:LsdException Locked="false" Priority="49" Name="List Table 4 Accent 6"/>
650  <w:LsdException Locked="false" Priority="50" Name="List Table 5 Dark Accent 6"/>
651  <w:LsdException Locked="false" Priority="51"
652   Name="List Table 6 Colorful Accent 6"/>
653  <w:LsdException Locked="false" Priority="52"
654   Name="List Table 7 Colorful Accent 6"/>
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782        margin-right:0in;
783        mso-margin-bottom-alt:auto;
784        margin-left:0in;
785        mso-pagination:widow-orphan;
786        mso-outline-level:5;
787        font-size:12.0pt;
788        font-family:"Times New Roman",serif;
789        mso-fareast-font-family:"Times New Roman";
790        mso-fareast-theme-font:minor-fareast;
791        color:#4F4FFF;
792        font-weight:bold;}
793a:link, span.MsoHyperlink
794        {mso-style-noshow:yes;
795        mso-style-priority:99;
796        color:blue;
797        text-decoration:underline;
798        text-underline:single;}
799a:visited, span.MsoHyperlinkFollowed
800        {mso-style-noshow:yes;
801        mso-style-priority:99;
802        color:purple;
803        text-decoration:underline;
804        text-underline:single;}
805p.MsoDocumentMap, li.MsoDocumentMap, div.MsoDocumentMap
806        {mso-style-noshow:yes;
807        mso-style-priority:99;
808        mso-style-link:"Document Map Char";
809        margin:0in;
810        margin-bottom:.0001pt;
811        mso-pagination:widow-orphan;
812        font-size:8.0pt;
813        font-family:"Tahoma",sans-serif;
814        mso-fareast-font-family:"Times New Roman";
815        mso-fareast-theme-font:minor-fareast;}
816p
817        {mso-style-noshow:yes;
818        mso-style-priority:99;
819        mso-margin-top-alt:auto;
820        margin-right:0in;
821        mso-margin-bottom-alt:auto;
822        margin-left:0in;
823        mso-pagination:widow-orphan;
824        font-size:12.0pt;
825        font-family:"Times New Roman",serif;
826        mso-fareast-font-family:"Times New Roman";
827        mso-fareast-theme-font:minor-fareast;}
828pre
829        {mso-style-noshow:yes;
830        mso-style-priority:99;
831        mso-style-link:"HTML Preformatted Char";
832        margin:0in;
833        margin-bottom:.0001pt;
834        mso-pagination:widow-orphan;
835        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;
836        font-size:10.0pt;
837        font-family:"Courier New";
838        mso-fareast-font-family:"Times New Roman";}
839p.MsoAcetate, li.MsoAcetate, div.MsoAcetate
840        {mso-style-noshow:yes;
841        mso-style-priority:99;
842        mso-style-link:"Balloon Text Char";
843        margin:0in;
844        margin-bottom:.0001pt;
845        mso-pagination:widow-orphan;
846        font-size:8.0pt;
847        font-family:"Tahoma",sans-serif;
848        mso-fareast-font-family:"Times New Roman";
849        mso-fareast-theme-font:minor-fareast;}
850span.MsoPlaceholderText
851        {mso-style-noshow:yes;
852        mso-style-priority:99;
853        mso-style-unhide:no;
854        color:gray;}
855p.MsoNoSpacing, li.MsoNoSpacing, div.MsoNoSpacing
856        {mso-style-noshow:yes;
857        mso-style-priority:1;
858        mso-style-unhide:no;
859        mso-style-qformat:yes;
860        mso-style-parent:"";
861        margin:0in;
862        margin-bottom:.0001pt;
863        mso-pagination:widow-orphan;
864        font-size:12.0pt;
865        font-family:"Times New Roman",serif;
866        mso-fareast-font-family:"Times New Roman";
867        mso-fareast-theme-font:minor-fareast;}
868p.MsoListParagraph, li.MsoListParagraph, div.MsoListParagraph
869        {mso-style-noshow:yes;
870        mso-style-priority:34;
871        mso-style-unhide:no;
872        mso-style-qformat:yes;
873        margin-top:0in;
874        margin-right:0in;
875        margin-bottom:0in;
876        margin-left:.5in;
877        margin-bottom:.0001pt;
878        mso-add-space:auto;
879        mso-pagination:widow-orphan;
880        font-size:12.0pt;
881        font-family:"Times New Roman",serif;
882        mso-fareast-font-family:"Times New Roman";
883        mso-fareast-theme-font:minor-fareast;}
884p.MsoListParagraphCxSpFirst, li.MsoListParagraphCxSpFirst, div.MsoListParagraphCxSpFirst
885        {mso-style-noshow:yes;
886        mso-style-priority:34;
887        mso-style-unhide:no;
888        mso-style-qformat:yes;
889        mso-style-type:export-only;
890        margin-top:0in;
891        margin-right:0in;
892        margin-bottom:0in;
893        margin-left:.5in;
894        margin-bottom:.0001pt;
895        mso-add-space:auto;
896        mso-pagination:widow-orphan;
897        font-size:12.0pt;
898        font-family:"Times New Roman",serif;
899        mso-fareast-font-family:"Times New Roman";
900        mso-fareast-theme-font:minor-fareast;}
901p.MsoListParagraphCxSpMiddle, li.MsoListParagraphCxSpMiddle, div.MsoListParagraphCxSpMiddle
902        {mso-style-noshow:yes;
903        mso-style-priority:34;
904        mso-style-unhide:no;
905        mso-style-qformat:yes;
906        mso-style-type:export-only;
907        margin-top:0in;
908        margin-right:0in;
909        margin-bottom:0in;
910        margin-left:.5in;
911        margin-bottom:.0001pt;
912        mso-add-space:auto;
913        mso-pagination:widow-orphan;
914        font-size:12.0pt;
915        font-family:"Times New Roman",serif;
916        mso-fareast-font-family:"Times New Roman";
917        mso-fareast-theme-font:minor-fareast;}
918p.MsoListParagraphCxSpLast, li.MsoListParagraphCxSpLast, div.MsoListParagraphCxSpLast
919        {mso-style-noshow:yes;
920        mso-style-priority:34;
921        mso-style-unhide:no;
922        mso-style-qformat:yes;
923        mso-style-type:export-only;
924        margin-top:0in;
925        margin-right:0in;
926        margin-bottom:0in;
927        margin-left:.5in;
928        margin-bottom:.0001pt;
929        mso-add-space:auto;
930        mso-pagination:widow-orphan;
931        font-size:12.0pt;
932        font-family:"Times New Roman",serif;
933        mso-fareast-font-family:"Times New Roman";
934        mso-fareast-theme-font:minor-fareast;}
935span.MsoIntenseReference
936        {mso-style-priority:32;
937        mso-style-unhide:no;
938        mso-style-qformat:yes;
939        font-variant:small-caps;
940        color:#C0504D;
941        mso-themecolor:accent2;
942        letter-spacing:.25pt;
943        font-weight:bold;
944        text-decoration:underline;
945        text-underline:single;}
946span.Heading1Char
947        {mso-style-name:"Heading 1 Char";
948        mso-style-priority:9;
949        mso-style-unhide:no;
950        mso-style-locked:yes;
951        mso-style-link:"Heading 1";
952        mso-ansi-font-size:24.0pt;
953        mso-bidi-font-size:24.0pt;
954        font-family:"Times New Roman",serif;
955        mso-ascii-font-family:"Times New Roman";
956        mso-fareast-font-family:"Times New Roman";
957        mso-fareast-theme-font:minor-fareast;
958        mso-hansi-font-family:"Times New Roman";
959        mso-bidi-font-family:"Times New Roman";
960        mso-font-kerning:18.0pt;
961        font-weight:bold;}
962span.Heading2Char
963        {mso-style-name:"Heading 2 Char";
964        mso-style-noshow:yes;
965        mso-style-priority:9;
966        mso-style-unhide:no;
967        mso-style-locked:yes;
968        mso-style-link:"Heading 2";
969        mso-ansi-font-size:18.0pt;
970        mso-bidi-font-size:18.0pt;
971        font-family:"Times New Roman",serif;
972        mso-ascii-font-family:"Times New Roman";
973        mso-fareast-font-family:"Times New Roman";
974        mso-fareast-theme-font:minor-fareast;
975        mso-hansi-font-family:"Times New Roman";
976        mso-bidi-font-family:"Times New Roman";
977        font-weight:bold;}
978span.Heading3Char
979        {mso-style-name:"Heading 3 Char";
980        mso-style-noshow:yes;
981        mso-style-priority:9;
982        mso-style-unhide:no;
983        mso-style-locked:yes;
984        mso-style-link:"Heading 3";
985        mso-ansi-font-size:13.5pt;
986        mso-bidi-font-size:13.5pt;
987        font-family:"Times New Roman",serif;
988        mso-ascii-font-family:"Times New Roman";
989        mso-fareast-font-family:"Times New Roman";
990        mso-fareast-theme-font:minor-fareast;
991        mso-hansi-font-family:"Times New Roman";
992        mso-bidi-font-family:"Times New Roman";
993        font-weight:bold;}
994span.Heading4Char
995        {mso-style-name:"Heading 4 Char";
996        mso-style-noshow:yes;
997        mso-style-priority:9;
998        mso-style-unhide:no;
999        mso-style-locked:yes;
1000        mso-style-link:"Heading 4";
1001        mso-ansi-font-size:13.0pt;
1002        mso-bidi-font-size:13.0pt;
1003        font-family:"Cambria",serif;
1004        mso-ascii-font-family:Cambria;
1005        mso-ascii-theme-font:major-latin;
1006        mso-fareast-font-family:"Times New Roman";
1007        mso-fareast-theme-font:major-fareast;
1008        mso-hansi-font-family:Cambria;
1009        mso-hansi-theme-font:major-latin;
1010        mso-bidi-font-family:"Times New Roman";
1011        mso-bidi-theme-font:major-bidi;
1012        color:#4F81BD;
1013        mso-themecolor:accent1;
1014        font-weight:bold;
1015        font-style:italic;}
1016span.Heading5Char
1017        {mso-style-name:"Heading 5 Char";
1018        mso-style-noshow:yes;
1019        mso-style-priority:9;
1020        mso-style-unhide:no;
1021        mso-style-locked:yes;
1022        mso-style-link:"Heading 5";
1023        mso-ansi-font-size:12.0pt;
1024        mso-bidi-font-size:12.0pt;
1025        font-family:"Times New Roman",serif;
1026        mso-ascii-font-family:"Times New Roman";
1027        mso-fareast-font-family:"Times New Roman";
1028        mso-fareast-theme-font:minor-fareast;
1029        mso-hansi-font-family:"Times New Roman";
1030        mso-bidi-font-family:"Times New Roman";
1031        color:#4F4FFF;
1032        font-weight:bold;}
1033span.HTMLPreformattedChar
1034        {mso-style-name:"HTML Preformatted Char";
1035        mso-style-noshow:yes;
1036        mso-style-priority:99;
1037        mso-style-unhide:no;
1038        mso-style-locked:yes;
1039        mso-style-link:"HTML Preformatted";
1040        mso-ansi-font-size:10.0pt;
1041        mso-bidi-font-size:10.0pt;
1042        font-family:"Courier New";
1043        mso-ascii-font-family:"Courier New";
1044        mso-fareast-font-family:"Times New Roman";
1045        mso-hansi-font-family:"Courier New";
1046        mso-bidi-font-family:"Courier New";}
1047p.msonormal0, li.msonormal0, div.msonormal0
1048        {mso-style-name:msonormal;
1049        mso-style-noshow:yes;
1050        mso-style-priority:99;
1051        mso-style-unhide:no;
1052        mso-margin-top-alt:auto;
1053        margin-right:0in;
1054        mso-margin-bottom-alt:auto;
1055        margin-left:0in;
1056        mso-pagination:widow-orphan;
1057        font-size:12.0pt;
1058        font-family:"Times New Roman",serif;
1059        mso-fareast-font-family:"Times New Roman";
1060        mso-fareast-theme-font:minor-fareast;}
1061span.DocumentMapChar
1062        {mso-style-name:"Document Map Char";
1063        mso-style-noshow:yes;
1064        mso-style-priority:99;
1065        mso-style-unhide:no;
1066        mso-style-locked:yes;
1067        mso-style-link:"Document Map";
1068        mso-ansi-font-size:8.0pt;
1069        mso-bidi-font-size:8.0pt;
1070        font-family:"Tahoma",sans-serif;
1071        mso-ascii-font-family:Tahoma;
1072        mso-fareast-font-family:"Times New Roman";
1073        mso-fareast-theme-font:minor-fareast;
1074        mso-hansi-font-family:Tahoma;
1075        mso-bidi-font-family:Tahoma;}
1076span.BalloonTextChar
1077        {mso-style-name:"Balloon Text Char";
1078        mso-style-noshow:yes;
1079        mso-style-priority:99;
1080        mso-style-unhide:no;
1081        mso-style-locked:yes;
1082        mso-style-link:"Balloon Text";
1083        mso-ansi-font-size:8.0pt;
1084        mso-bidi-font-size:8.0pt;
1085        font-family:"Tahoma",sans-serif;
1086        mso-ascii-font-family:Tahoma;
1087        mso-fareast-font-family:"Times New Roman";
1088        mso-fareast-theme-font:minor-fareast;
1089        mso-hansi-font-family:Tahoma;
1090        mso-bidi-font-family:Tahoma;}
1091span.GSAS-IItextChar
1092        {mso-style-name:"GSAS-II text Char";
1093        mso-style-unhide:no;
1094        mso-style-locked:yes;
1095        mso-style-link:"GSAS-II text";
1096        mso-ansi-font-size:12.0pt;
1097        mso-bidi-font-size:12.0pt;
1098        font-family:"Times New Roman",serif;
1099        mso-ascii-font-family:"Times New Roman";
1100        mso-fareast-font-family:"Times New Roman";
1101        mso-fareast-theme-font:minor-fareast;
1102        mso-hansi-font-family:"Times New Roman";
1103        mso-bidi-font-family:Calibri;
1104        mso-bidi-theme-font:minor-latin;
1105        font-weight:bold;
1106        mso-bidi-font-weight:normal;}
1107p.GSAS-IItext, li.GSAS-IItext, div.GSAS-IItext
1108        {mso-style-name:"GSAS-II text";
1109        mso-style-noshow:yes;
1110        mso-style-priority:99;
1111        mso-style-unhide:no;
1112        mso-style-link:"GSAS-II text Char";
1113        margin:0in;
1114        margin-bottom:.0001pt;
1115        mso-pagination:widow-orphan;
1116        font-size:12.0pt;
1117        font-family:"Calibri",sans-serif;
1118        mso-ascii-font-family:Calibri;
1119        mso-ascii-theme-font:minor-latin;
1120        mso-fareast-font-family:"Times New Roman";
1121        mso-fareast-theme-font:minor-fareast;
1122        mso-hansi-font-family:Calibri;
1123        mso-hansi-theme-font:minor-latin;
1124        mso-bidi-font-family:Calibri;
1125        mso-bidi-theme-font:minor-latin;
1126        font-weight:bold;
1127        mso-bidi-font-weight:normal;}
1128span.SpellE
1129        {mso-style-name:"";
1130        mso-spl-e:yes;}
1131span.GramE
1132        {mso-style-name:"";
1133        mso-gram-e:yes;}
1134.MsoChpDefault
1135        {mso-style-type:export-only;
1136        mso-default-props:yes;
1137        font-size:10.0pt;
1138        mso-ansi-font-size:10.0pt;
1139        mso-bidi-font-size:10.0pt;
1140        font-family:"Calibri",sans-serif;
1141        mso-ascii-font-family:Calibri;
1142        mso-ascii-theme-font:minor-latin;
1143        mso-fareast-font-family:Calibri;
1144        mso-fareast-theme-font:minor-latin;
1145        mso-hansi-font-family:Calibri;
1146        mso-hansi-theme-font:minor-latin;
1147        mso-bidi-font-family:"Times New Roman";
1148        mso-bidi-theme-font:minor-bidi;}
1149@page WordSection1
1150        {size:8.5in 11.0in;
1151        margin:1.0in 1.0in 1.0in 1.0in;
1152        mso-header-margin:.5in;
1153        mso-footer-margin:.5in;
1154        mso-paper-source:0;}
1155div.WordSection1
1156        {page:WordSection1;}
1157 /* List Definitions */
1158 @list l0
1159        {mso-list-id:15860155;
1160        mso-list-type:hybrid;
1161        mso-list-template-ids:234676978 67698703 67698713 67698715 67698703 67698713 67698715 67698703 67698713 67698715;}
1162@list l0:level1
1163        {mso-level-tab-stop:none;
1164        mso-level-number-position:left;
1165        margin-left:.75in;
1166        text-indent:-.25in;}
1167@list l0:level2
1168        {mso-level-number-format:alpha-lower;
1169        mso-level-tab-stop:none;
1170        mso-level-number-position:left;
1171        margin-left:1.25in;
1172        text-indent:-.25in;}
1173@list l0:level3
1174        {mso-level-number-format:roman-lower;
1175        mso-level-tab-stop:none;
1176        mso-level-number-position:right;
1177        margin-left:1.75in;
1178        text-indent:-9.0pt;}
1179@list l0:level4
1180        {mso-level-tab-stop:none;
1181        mso-level-number-position:left;
1182        margin-left:2.25in;
1183        text-indent:-.25in;}
1184@list l0:level5
1185        {mso-level-number-format:alpha-lower;
1186        mso-level-tab-stop:none;
1187        mso-level-number-position:left;
1188        margin-left:2.75in;
1189        text-indent:-.25in;}
1190@list l0:level6
1191        {mso-level-number-format:roman-lower;
1192        mso-level-tab-stop:none;
1193        mso-level-number-position:right;
1194        margin-left:3.25in;
1195        text-indent:-9.0pt;}
1196@list l0:level7
1197        {mso-level-tab-stop:none;
1198        mso-level-number-position:left;
1199        margin-left:3.75in;
1200        text-indent:-.25in;}
1201@list l0:level8
1202        {mso-level-number-format:alpha-lower;
1203        mso-level-tab-stop:none;
1204        mso-level-number-position:left;
1205        margin-left:4.25in;
1206        text-indent:-.25in;}
1207@list l0:level9
1208        {mso-level-number-format:roman-lower;
1209        mso-level-tab-stop:none;
1210        mso-level-number-position:right;
1211        margin-left:4.75in;
1212        text-indent:-9.0pt;}
1213@list l1
1214        {mso-list-id:608973138;
1215        mso-list-type:hybrid;
1216        mso-list-template-ids:-1449999034 67698703 67698713 67698715 67698703 67698713 67698715 67698703 67698713 67698715;}
1217@list l1:level1
1218        {mso-level-tab-stop:none;
1219        mso-level-number-position:left;
1220        margin-left:.25in;
1221        text-indent:-.25in;}
1222@list l1:level2
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1414
1415<body lang=EN-US link=blue vlink=purple style='tab-interval:.5in'>
1416
1417<div class=WordSection1>
1418
1419<h1>Magnetic Structures in GSAS-II – I</h1>
1420
1421<h2>Introduction</h2>
1422
1423<p class=MsoNormal>In this and subsequent tutorials, we will show how GSAS-II
1424makes use of the Bilbao crystallographic server (<a
1425href="http://www.cryst.ehu.es/">www.cryst.ehu.es/</a>) <i style='mso-bidi-font-style:
1426normal'>Magnetic Symmetry and Applications</i> routine k-SUBGROUPSMAG (<a
1427href="http://iopscience.iop.org/0953-8984/28/28/286001"><span style='font-size:
142810.0pt;font-family:"Arial",sans-serif;color:windowtext;text-decoration:none;
1429text-underline:none'>Perez-<span class=SpellE>Mato</span>, JM; <span
1430class=SpellE>Gallego</span>, SV; <span class=SpellE>Elcoro</span>, L; <span
1431class=SpellE>Tasci</span>, E and <span class=SpellE>Aroyo</span>, MI<br>
1432<i>J. of Phys.: <span class=SpellE>Condens</span> Matter</i> (2016), <b>28</b>:28601</span></a>)
1433to determine magnetic crystal structures. If you have not done so already, you
1434may wish to do the Simple Magnetic Structures tutorial first as it contains
1435some background information that will not be covered here. To make this work,
1436your computer must have an internet connection for GSAS-II to access this site.
1437(We will supply the project file that results after k-SUBGROUPSMAG is called in
1438case you lack internet access)</p>
1439
1440<p class=MsoNormal><o:p>&nbsp;</o:p></p>
1441
1442<p class=MsoNormal><span class=GramE>k-SUBGROUPSMAG</span> operates by starting
1443with the grey group for the parent chemical structure (e.g. Pnma1’) and any
1444propagation vector (k-vector) by removing symmetry operators to generate
1445magnetic space subgroups. The remaining operators in each case are identified
1446with a standard setting of the known magnetic BNS space groups (2<sup>nd</sup>
1447setting with inversion at the origin as needed). It generally doesn’t stop
1448until the lowest possible symmetry (triclinic) is reached; there can be more
1449than 100 of these possible subgroups. For each one, the magnetic space group symbol,
1450lattice transformation matrix and any required translation of the original
1451coordinates is returned in a table of the results. In GSAS-II, the
1452k-SUBGROUPSMAG web page is called with the parent chemical space group
1453operations, your selected k-vectors and some option flags. The returned web
1454page is parsed by GSAS-II to extract the generated magnetic space groups,
1455transformation matrices and origin shift vector. If the resulting space group
1456is orthorhombic, GSAS-II will by default transform the standard setting to a
1457setting where the unit cell axes orientation is preserved vs the chemical cell.
1458GSAS-II will also optionally examine the magnetic atom positions to determine
1459if any or all can carry a nonzero moment, flagging those space groups with
1460atoms that can. This simplifies the search for a correct description of the
1461magnetic structure.</p>
1462
1463<p class=MsoNormal><o:p>&nbsp;</o:p></p>
1464
1465<p class=MsoNormal>To see how this works for a simple case, we will repeat the
1466first exercise in the <b style='mso-bidi-font-weight:normal'><span
1467style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1468mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Simple
1469Magnetic Structures in GSAS-II</span></b> tutorial in this tutorial, skipping
1470some steps as these are not needed. We will <span class=SpellE>redetermine</span>
1471the magnetic structure for the simple antiferromagnet LaMnO<sub>3</sub> which
1472is a perovskite distorted by a strong <span class=SpellE>Jahn</span>-Teller
1473effect to an orthorhombic cell. Neutron powder diffraction data was obtained on
1474BT-1 at the NIST reactor at 50K (thanks to Qingzhen Huang for providing the
1475data).</p>
1476
1477<p class=MsoNormal>If you have not done so already, start GSAS-II (make sure
1478about the internet connection!).</p>
1479
1480<h2>Simple Antiferromagnet: LaMnO<sub>3</sub></h2>
1481
1482<h3>Step 1: Read in the data file</h3>
1483
1484<p class=MsoListParagraphCxSpFirst style='margin-left:.25in;mso-add-space:auto;
1485text-indent:-.25in;mso-list:l1 level1 lfo2'><![if !supportLists]><span
1486style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span
1487style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Use
1488the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1489mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1490minor-latin'>Import/Powder Data/from GSAS powder data file</span></b> menu item
1491to read the data file into the current GSAS-II project. This read option is set
1492to read any of the powder data formats defined for GSAS (angles in <span
1493class=SpellE>centidegrees</span>, TOF in µsec). Other submenu items will read
1494the <span class=SpellE><b style='mso-bidi-font-weight:normal'><span
1495style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1496mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>cif</span></b></span>
1497format or the <span class=SpellE><b style='mso-bidi-font-weight:normal'><span
1498style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1499mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>xye</span></b></span>
1500format (angles in degrees) used by <span class=SpellE>Topas</span>, etc.<span
1501style='mso-spacerun:yes'>  </span>In those cases, you would change the file
1502directory to <span class=SpellE><b style='mso-bidi-font-weight:normal'><span
1503style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1504mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>cif</span></b></span>
1505format or the <span class=SpellE><b style='mso-bidi-font-weight:normal'><span
1506style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1507mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>xye</span></b></span>
1508format (angles in degrees) used by <span class=SpellE>Topas</span>, etc. to see
1509them. Because you used <span style='mso-fareast-font-family:Calibri;mso-fareast-theme-font:
1510minor-latin'>the </span><b style='mso-bidi-font-weight:normal'><span
1511style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1512mso-fareast-font-family:Calibri;mso-fareast-theme-font:minor-latin;mso-hansi-theme-font:
1513minor-latin'>Help/Download tutorial</span></b><span style='mso-fareast-font-family:
1514Calibri;mso-fareast-theme-font:minor-latin'> menu entry to open this page and
1515downloaded the exercise files (recommended), then the </span><b
1516style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1517mso-ascii-theme-font:minor-latin;mso-fareast-font-family:Calibri;mso-fareast-theme-font:
1518minor-latin;mso-hansi-theme-font:minor-latin'>Magnetic-I/data/...</span></b><span
1519style='mso-fareast-font-family:Calibri;mso-fareast-theme-font:minor-latin'>
1520entry will bring you to the location where the files have been downloaded. (It
1521is also possible to download them manually from <a
1522href="https://subversion.xray.aps.anl.gov/pyGSAS/Tutorials/Magnetic-I/data/">https://subversion.xray.aps.anl.gov/pyGSAS/Tutorials/Magnetic-I/data/</a>.
1523In this case you will need to navigate to the download location manually.)<br>
1524For this tutorial you should see the data file in the file browser, but if
1525extensions on data files are not the expected ones, you may need to change the
1526file type to </span><b style='mso-bidi-font-weight:normal'><span
1527style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1528mso-fareast-font-family:Calibri;mso-fareast-theme-font:minor-latin;mso-hansi-theme-font:
1529minor-latin;mso-bidi-theme-font:minor-latin'>All files (*.*)</span></b><span
1530style='mso-fareast-font-family:Calibri;mso-fareast-theme-font:minor-latin'> to
1531find the desired file.</span></p>
1532
1533<p class=MsoListParagraphCxSpMiddle style='margin-left:.25in;mso-add-space:
1534auto;text-indent:-.25in;mso-list:l1 level1 lfo2'><![if !supportLists]><span
1535style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>2.<span
1536style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Select
1537the <b style='mso-bidi-font-weight:normal'><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'>CaMnO3_50K.gsas</span></b><span style='font-family:"Calibri",sans-serif;
1540mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1541minor-latin'> data</span> file in the first dialog and press <b
1542style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1543mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1544minor-latin'>Open</span></b>. There will be a Dialog box asking <span
1545class=GramE><b style='mso-bidi-font-weight:normal'><span style='font-family:
1546"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
1547minor-latin;mso-bidi-theme-font:minor-latin'>Is</span></b></span><b
1548style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1549mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1550minor-latin'> this the file you want?</span></b> Press <span class=GramE><b
1551style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1552mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1553minor-latin'>Yes</span></b></span> button to proceed.</p>
1554
1555<p class=MsoListParagraphCxSpLast style='margin-left:.25in;mso-add-space:auto;
1556text-indent:-.25in;mso-list:l1 level1 lfo2'><![if !supportLists]><span
1557style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>3.<span
1558style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Since
1559this data file does not define an instrument parameter file, a file dialog will
1560appear for you to select the correct instrument parameter file. Select <b
1561style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1562mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1563minor-latin'>BT1_Cu300.inst</span></b>; you may have to change the file type in
1564the file selection Dialog box to <b style='mso-bidi-font-weight:normal'><span
1565style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1566mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>GSAS <span
1567class=SpellE>iparm</span> file</span></b> to see it. At this point the <b
1568style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1569mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1570minor-latin'>GSAS-II data tree</span></b> window will have several entries </p>
1571
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1590 <v:path o:extrusionok="f" gradientshapeok="t" o:connecttype="rect"/>
1591 <o:lock v:ext="edit" aspectratio="t"/>
1592</v:shapetype><v:shape id="Picture_x0020_3" o:spid="_x0000_i1063" type="#_x0000_t75"
1593 style='width:319.5pt;height:216.75pt;visibility:visible;mso-wrap-style:square'>
1594 <v:imagedata src="Magnetic%20Structures-I_files/image001.png" o:title=""/>
1595</v:shape><![endif]--><![if !vml]><img border=0 width=426 height=289
1596src="Magnetic%20Structures-I_files/image002.gif" v:shapes="Picture_x0020_3"><![endif]></span></h2>
1597
1598<p class=MsoNormal><span class=GramE>and</span> the plot window will show the
1599powder pattern</p>
1600
1601<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1602 id="_x0000_i1062" type="#_x0000_t75" style='width:5in;height:368.25pt;
1603 visibility:visible;mso-wrap-style:square'>
1604 <v:imagedata src="Magnetic%20Structures-I_files/image004.png" o:title=""/>
1605</v:shape><![endif]--><![if !vml]><img border=0 width=480 height=491
1606src="Magnetic%20Structures-I_files/image006.gif" v:shapes="_x0000_i1062"><![endif]></span></p>
1607
1608<h3>Step 2: Select Limits </h3>
1609
1610<p class=MsoNormal><span style='mso-spacerun:yes'> </span>This pattern has more
1611data than we need, so it is helpful to cut down the range and one probably
1612doesn’t want to use the two very broad peaks at the upper end of the pattern as
1613they don’t contain much information for the magnetic structure. One also should
1614be careful in selecting the lower limit especially for magnetic structure
1615studies as a small peak may be hidden at low angles that can decisively
1616determine a magnetic structure (there are none in this example, but this issue
1617will be apparent in the next example). Click on the <b style='mso-bidi-font-weight:
1618normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1619minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Limits</span></b>
1620item in the <b style='mso-bidi-font-weight:normal'><span style='font-family:
1621"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>GSAS-II
1622data tree</span></b>. Use the <b style='mso-bidi-font-weight:normal'><span
1623style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1624mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>New:</span></b>
1625set of entry boxes to set <span class=SpellE><b style='mso-bidi-font-weight:
1626normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1627minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Tmin</span></b></span>
1628and <span class=SpellE><b style='mso-bidi-font-weight:normal'><span
1629style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1630mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Tmax</span></b></span>
1631to <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1632mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>6 </span></b>and
1633<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1634mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1635minor-latin'>156</span></b>. Notice on the plot that the limit lines have moved
1636to these positions; the green lower limit is just below the 1<sup>st</sup> peak
1637and the red upper limit is just below that last two broad peaks. You may also
1638drag the limit lines to the desired location or place them by a left mouse
1639click on a data point for the lower limit or a right click on a data point for
1640the upper limit. The plot should look like</p>
1641
1642<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1643 id="_x0000_i1061" type="#_x0000_t75" style='width:358.5pt;height:367.5pt;
1644 visibility:visible;mso-wrap-style:square'>
1645 <v:imagedata src="Magnetic%20Structures-I_files/image008.png" o:title=""/>
1646</v:shape><![endif]--><![if !vml]><img border=0 width=478 height=490
1647src="Magnetic%20Structures-I_files/image010.gif" v:shapes="_x0000_i1061"><![endif]></span></p>
1648
1649<h3>Step 3: Read in the chemical structure for LaMnO<sub>3</sub></h3>
1650
1651<p class=MsoListParagraphCxSpFirst style='margin-left:.25in;mso-add-space:auto;
1652text-indent:-.25in;mso-list:l2 level1 lfo4'><![if !supportLists]><span
1653style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span
1654style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Use
1655the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1656mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1657minor-latin'>Import/Phase/from CIF file</span></b> menu item to read the phase
1658information for LaMnO<sub>3</sub> into the current GSAS-II project. This read
1659option is set to read Crystallographic Information Files (CIF). Other submenu
1660items will read phase information in other formats.<span
1661style='mso-spacerun:yes'>  </span>Because you used <span style='mso-fareast-font-family:
1662Calibri;mso-fareast-theme-font:minor-latin'>the </span><b style='mso-bidi-font-weight:
1663normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1664minor-latin;mso-fareast-font-family:Calibri;mso-fareast-theme-font:minor-latin;
1665mso-hansi-theme-font:minor-latin'>Help/Download tutorial</span></b><span
1666style='mso-fareast-font-family:Calibri;mso-fareast-theme-font:minor-latin'>
1667menu entry to open this page and downloaded the exercise files (recommended),
1668then the </span><span class=SpellE><b style='mso-bidi-font-weight:normal'><span
1669style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1670mso-fareast-font-family:Calibri;mso-fareast-theme-font:minor-latin;mso-hansi-theme-font:
1671minor-latin'>SimpleMagnetic</span></b></span><b style='mso-bidi-font-weight:
1672normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1673minor-latin;mso-fareast-font-family:Calibri;mso-fareast-theme-font:minor-latin;
1674mso-hansi-theme-font:minor-latin'>/data/...</span></b><span style='mso-fareast-font-family:
1675Calibri;mso-fareast-theme-font:minor-latin'> entry will bring you to the
1676location where the files have been downloaded. (It is also possible to download
1677them manually from <a
1678href="https://subversion.xray.aps.anl.gov/pyGSAS/Tutorials/Magnetic-I/data/">https://subversion.xray.aps.anl.gov/pyGSAS/Tutorials/Magnetic-I/data/</a>.
1679In this case you will need to navigate to the download location manually.)</span></p>
1680
1681<p class=MsoListParagraphCxSpMiddle style='margin-left:.25in;mso-add-space:
1682auto;text-indent:-.25in;mso-list:l2 level1 lfo4'><![if !supportLists]><span
1683style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>2.<span
1684style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Select
1685the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1686mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1687minor-latin'>LaMnO3.cif</span></b><span style='font-family:"Calibri",sans-serif;
1688mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1689minor-latin'> data</span> file in the first dialog and press <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'>Open</span></b>. There will be a Dialog box asking <span
1693class=GramE><b style='mso-bidi-font-weight:normal'><span style='font-family:
1694"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
1695minor-latin;mso-bidi-theme-font:minor-latin'>Is</span></b></span><b
1696style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1697mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1698minor-latin'> this the file you want?</span></b> Press <span class=GramE><b
1699style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1700mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1701minor-latin'>Yes</span></b></span> button to proceed. You will get the
1702opportunity to change the phase name next (I took out the spaces!); press <b
1703style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1704mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1705minor-latin'>OK</span></b> to continue.</p>
1706
1707<p class=MsoListParagraphCxSpMiddle style='margin-left:.25in;mso-add-space:
1708auto;text-indent:-.25in;mso-list:l2 level1 lfo4'><![if !supportLists]><span
1709style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>3.<span
1710style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Next
1711is the histogram selection window; this connects the phase to the data so it
1712can be used in subsequent calculations.<span style='mso-no-proof:yes'> </span></p>
1713
1714<p class=MsoListParagraphCxSpMiddle style='margin-left:.25in;mso-add-space:
1715auto'><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="_x0000_i1060"
1716 type="#_x0000_t75" style='width:283.5pt;height:227.25pt;visibility:visible;
1717 mso-wrap-style:square'>
1718 <v:imagedata src="Magnetic%20Structures-I_files/image012.png" o:title=""/>
1719</v:shape><![endif]--><![if !vml]><img border=0 width=378 height=303
1720src="Magnetic%20Structures-I_files/image014.gif" v:shapes="_x0000_i1060"><![endif]></span></p>
1721
1722<p class=MsoListParagraphCxSpLast style='margin-left:.25in;mso-add-space:auto'>Select
1723the histogram (or press <b style='mso-bidi-font-weight:normal'><span
1724style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1725mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Set All</span></b>)
1726and press <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1727mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1728minor-latin'>OK</span></b>. The General tab for the phase is shown next<br>
1729<span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="_x0000_i1059"
1730 type="#_x0000_t75" style='width:343.5pt;height:219pt;visibility:visible;
1731 mso-wrap-style:square'>
1732 <v:imagedata src="Magnetic%20Structures-I_files/image015.png" o:title=""/>
1733</v:shape><![endif]--><![if !vml]><img border=0 width=458 height=292
1734src="Magnetic%20Structures-I_files/image016.gif" v:shapes="_x0000_i1059"><![endif]></span></p>
1735
1736<h3>Step 4. Check powder pattern indexing</h3>
1737
1738<p class=MsoNormal>Here the objective is to determine how the reflection
1739positions generated from the chemical (“nuclear”) crystal structure lattice match
1740up with the peaks observed for this antiferromagnet. </p>
1741
1742<p class=MsoListParagraphCxSpFirst style='margin-left:.25in;mso-add-space:auto;
1743text-indent:-.25in;mso-list:l0 level1 lfo6'><![if !supportLists]><span
1744style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span
1745style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Select
1746<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1747mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1748minor-latin'>Unit Cells List</span></b> from the tree entries under the
1749histogram (begins with PWDR); the Indexing controls will be shown<br>
1750<span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_6"
1751 o:spid="_x0000_i1058" type="#_x0000_t75" style='width:348.75pt;height:125.25pt;
1752 visibility:visible;mso-wrap-style:square'>
1753 <v:imagedata src="Magnetic%20Structures-I_files/image011.png" o:title=""/>
1754</v:shape><![endif]--><![if !vml]><img border=0 width=465 height=167
1755src="Magnetic%20Structures-I_files/image017.gif" v:shapes="Picture_x0020_6"><![endif]></span></p>
1756
1757<p class=MsoListParagraphCxSpMiddle style='margin-left:.25in;mso-add-space:
1758auto'>This can be use lattice parameters &amp; space groups to generate
1759expected reflection positions to check against the peaks in the powder pattern.
1760</p>
1761
1762<p class=MsoListParagraphCxSpMiddle style='margin-left:.25in;mso-add-space:
1763auto;text-indent:-.25in;mso-list:l0 level1 lfo6'><![if !supportLists]><span
1764style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>2.<span
1765style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>One
1766could then enter <span class=SpellE>Bravais</span> lattice, choose space group
1767&amp; enter lattice parameters by hand, but the easy way is to use the chemical
1768lattice directly. Do <b style='mso-bidi-font-weight:normal'><span
1769style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1770mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Cell
1771Index/Refine/Load Cell</span></b> from the menu; a Phase selection box will
1772appear with only one choice (<b style='mso-bidi-font-weight:normal'><span
1773style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1774mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>LaMnO3</span></b>).
1775This was taken from the Phases present in this project; there could be more
1776than one depending on what you loaded/created earlier. The <b style='mso-bidi-font-weight:
1777normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1778minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Import</span></b>
1779menu item allows you to get lattice information from any one of the other phase
1780containing files known to GSAS-II. Press <b style='mso-bidi-font-weight:normal'><span
1781style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1782mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>OK</span></b>
1783and the Indexing controls will be change<br>
1784<span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="_x0000_i1057"
1785 type="#_x0000_t75" style='width:342pt;height:122.25pt;visibility:visible;
1786 mso-wrap-style:square'>
1787 <v:imagedata src="Magnetic%20Structures-I_files/image018.png" o:title=""/>
1788</v:shape><![endif]--><![if !vml]><img border=0 width=456 height=163
1789src="Magnetic%20Structures-I_files/image020.gif" v:shapes="_x0000_i1057"><![endif]></span><br>
1790showing the lattice constants for LaMnO<sub>3</sub> you had obtained from the <span
1791class=SpellE>cif</span> file and the powder pattern will change showing the
1792lines for P n m a and the LaMnO<sub>3</sub> lattice parameters. Change the
1793space group to <b style='mso-bidi-font-weight:normal'><span style='font-family:
1794"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
1795minor-latin;mso-bidi-theme-font:minor-latin'>P m <span class=SpellE>m</span> <span
1796class=SpellE>m</span></span></b>; the plot will change showing the new lines.</p>
1797
1798<p class=MsoListParagraphCxSpLast style='margin-left:.25in;mso-add-space:auto'><span
1799style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_8"
1800 o:spid="_x0000_i1056" type="#_x0000_t75" style='width:342pt;height:279.75pt;
1801 visibility:visible;mso-wrap-style:square'>
1802 <v:imagedata src="Magnetic%20Structures-I_files/image028.png" o:title=""/>
1803</v:shape><![endif]--><![if !vml]><img border=0 width=456 height=373
1804src="Magnetic%20Structures-I_files/image037.gif" v:shapes="Picture_x0020_8"><![endif]></span></p>
1805
1806<p class=MsoNormal>Notice that every peak is indexed by this cell, therefore
1807the magnetic lattice is the same as the chemical cell. It just has some magnetically
1808allowed reflections that were forbidden in the space group P n m a. No doubling
1809of the unit cell along any axes is needed, this makes the magnetic propagation
1810vector, <span class=SpellE>kx</span> <span class=SpellE>ky</span> <span
1811class=SpellE>kz</span> = 0<span class=GramE>,0,0</span>; this will be needed in
1812the next step. Now change the space group back to <b style='mso-bidi-font-weight:
1813normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1814minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>P
1815m n a</span></b> (<b style='mso-bidi-font-weight:normal'>VERY IMPORTANT!) </b>or
1816else repeat the<b style='mso-bidi-font-weight:normal'> </b><b style='mso-bidi-font-weight:
1817normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1818minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Cell
1819Index/Refine/Load Cell </span></b>done in step 2 above to recover the LaMnO<sub>3</sub>
1820data.</p>
1821
1822<h3>Step 5. Run k-SUBGROUPSMAG</h3>
1823
1824<p class=MsoNormal>In this next step, you will be accessing the Bilbao
1825crystallographic server so you must be connected to the internet. In the Cell
1826Index/Refine menu select <b style='mso-bidi-font-weight:normal'><span
1827style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1828mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Run
1829k-SUBGROUPSMAG</span></b>; a small popup dialog will appear</p>
1830
1831<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1832 id="_x0000_i1055" type="#_x0000_t75" style='width:166.5pt;height:278.25pt;
1833 visibility:visible;mso-wrap-style:square'>
1834 <v:imagedata src="Magnetic%20Structures-I_files/image039.png" o:title=""/>
1835</v:shape><![endif]--><![if !vml]><img border=0 width=222 height=371
1836src="Magnetic%20Structures-I_files/image041.gif" v:shapes="_x0000_i1055"><![endif]></span></p>
1837
1838<p class=MsoNormal>These are the controls for running the Bilbao routine. The
1839space group is taken from the Space Group entry on the Unit Cells window. Since
1840we did not discover any cell doubling, leave the <span class=SpellE>kx</span> <span
1841class=SpellE><span class=GramE>ky</span></span> <span class=SpellE>kz</span>
1842entries as they are. Do select <span class=SpellE><b style='mso-bidi-font-weight:
1843normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1844minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Mn</span></b></span>
1845from the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1846mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1847minor-latin'>test for mag. atoms</span></b> pulldown as that will restrict the
1848models to those with a nonzero magnetic moment on the <span class=SpellE>Mn</span>
1849atoms. We will discuss the other options in another tutorial. Press <b
1850style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1851mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1852minor-latin'>Ok</span></b>. A popup dialog will appear reminding you how to
1853cite the Bilbao routine in any paper you write using this facility.</p>
1854
1855<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1856 id="Picture_x0020_16" o:spid="_x0000_i1054" type="#_x0000_t75" style='width:357.75pt;
1857 height:123.75pt;visibility:visible;mso-wrap-style:square'>
1858 <v:imagedata src="Magnetic%20Structures-I_files/image032.png" o:title=""/>
1859</v:shape><![endif]--><![if !vml]><img border=0 width=477 height=165
1860src="Magnetic%20Structures-I_files/image043.gif" v:shapes="Picture_x0020_16"><![endif]></span></p>
1861
1862<p class=MsoNormal>Press <b style='mso-bidi-font-weight:normal'><span
1863style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1864mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Ok</span></b>,
1865the nag note will also appear on the console and after a pause, the console
1866will show “request OK” indicating that the Bilbao site has responded with some
1867results. GSAS-II will next display a File Dialog asking for a project name to
1868save this project; change the directory to a useful place for your work on this
1869tutorial and give the project a name; I used <b style='mso-bidi-font-weight:
1870normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1871minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>LaMnO3
1872base.<o:p></o:p></span></b></p>
1873
1874<p class=MsoNormal>The GSAS-II data window will display the results from
1875k-SUBGROUPSMAG. (If k-SUBGROUPSMAG failed because you lack internet access,
1876this file is located in the same location as the powder data and <span
1877class=SpellE>cif</span> files used above were found. Do <b style='mso-bidi-font-weight:
1878normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1879minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>File/Open
1880Project</span></b> from the main menu to access it “<b style='mso-bidi-font-weight:
1881normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1882minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>LaMnO3
1883<span class=SpellE>base.gpx</span></span></b>”).</p>
1884
1885<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1886 id="Picture_x0020_46" o:spid="_x0000_i1053" type="#_x0000_t75" style='width:360.75pt;
1887 height:253.5pt;visibility:visible;mso-wrap-style:square'>
1888 <v:imagedata src="Magnetic%20Structures-I_files/image045.png" o:title=""/>
1889</v:shape><![endif]--><![if !vml]><img border=0 width=481 height=338
1890src="Magnetic%20Structures-I_files/image047.gif" v:shapes="Picture_x0020_46"><![endif]></span></p>
1891
1892<p class=MsoNormal>The table shows all the magnetic space groups that are
1893possible starting with P n m <span class=GramE>a and</span> zero propagation
1894vector; this is noted in the table heading. Notice that it goes all the way to
1895a triclinic P1 magnetic space group; you probably will never need to go that
1896far to find a suitable magnetic space group. The ones marked ‘Keep’ have a
1897possibly magnetic <span class=SpellE>Mn</span> atom based on the magnetic site
1898symmetries of the transformed atom positions (there may be more than one). Each
1899entry also shows the transformation matrix in symbolic form and the necessary
1900origin shift so that the new structure is properly positioned to satisfy the
1901new space group. The orthorhombic ones (1-18) are all transformed so the cell
1902matches the parent; this is the default action. K-SUBGROUPSMAG returned these
1903in the standard orthorhombic setting; GSAS-II reset these to match the parent. The
1904Try box is for you to test the reflection indexing of each structure to be sure
1905all the magnetic peaks are included. Try each of the first 3 that are marked
1906Keep (you may recognize these from the Simple Magnetic tutorial). As you select
1907each one the powder pattern will be replotted showing the allowed lines. For
1908the 2<sup>nd</sup> <span class=GramE>one ,</span> <span class=SpellE><b
1909style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1910mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1911minor-latin'>Pn’ma</span></b></span><b style='mso-bidi-font-weight:normal'><span
1912style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1913mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>’</span></b>,
1914the plot shows all lines indexed (apart from the contaminant peak at
191515.69°2&#920;).</p>
1916
1917<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1918 id="Picture_x0020_47" o:spid="_x0000_i1052" type="#_x0000_t75" style='width:359.25pt;
1919 height:367.5pt;visibility:visible;mso-wrap-style:square'>
1920 <v:imagedata src="Magnetic%20Structures-I_files/image049.png" o:title=""/>
1921</v:shape><![endif]--><![if !vml]><img border=0 width=479 height=490
1922src="Magnetic%20Structures-I_files/image051.gif" v:shapes="Picture_x0020_47"><![endif]></span></p>
1923
1924<p class=MsoNormal>I’ve zoomed in on the low angle region for clarity. If you <span
1925class=GramE><b style='mso-bidi-font-weight:normal'><span style='font-family:
1926"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
1927minor-latin;mso-bidi-theme-font:minor-latin'>Try</span></b></span> the <span
1928class=SpellE><b style='mso-bidi-font-weight:normal'><span style='font-family:
1929"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
1930minor-latin;mso-bidi-theme-font:minor-latin'>Pnma</span></b></span> one as
1931well, it will index all the lines (even showing two that straddle the
1932contaminant line). You can then <span class=SpellE><span class=GramE>un”</span><b
1933style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1934mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1935minor-latin'>Keep</span></b></span>” the other choices so they don’t appear in
1936a later step where you select the magnetic phase. Now do a <b style='mso-bidi-font-weight:
1937normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1938minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Save
1939project</span></b>; that will save your choices for later (there should be at
1940least two).</p>
1941
1942<h3>Step 6. Select a magnetic phase</h3>
1943
1944<p class=MsoNormal>In the previous step we discovered two possible highest
1945symmetry magnetic structures that both indexed all the reflections in the
1946powder pattern (in one case even the contaminant line) and allowed the <span
1947class=SpellE>Mn</span> atom sites to have magnetic moments. We will see those
1948next. Select the <b style='mso-bidi-font-weight:normal'><span style='font-family:
1949"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
1950minor-latin;mso-bidi-theme-font:minor-latin'>LaMnO3</span></b> phase from the
1951GSAS-II data tree (under Phases). The General tab is shown for this nuclear
1952phase.</p>
1953
1954<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1955 id="Picture_x0020_48" o:spid="_x0000_i1051" type="#_x0000_t75" style='width:359.25pt;
1956 height:217.5pt;visibility:visible;mso-wrap-style:square'>
1957 <v:imagedata src="Magnetic%20Structures-I_files/image053.png" o:title=""/>
1958</v:shape><![endif]--><![if !vml]><img border=0 width=479 height=290
1959src="Magnetic%20Structures-I_files/image055.gif" v:shapes="Picture_x0020_48"><![endif]></span></p>
1960
1961<p class=MsoNormal>Do <b style='mso-bidi-font-weight:normal'><span
1962style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1963mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Compute/Select
1964magnetic phase</span></b>; that will make a small popup dialog</p>
1965
1966<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1967 id="Picture_x0020_49" o:spid="_x0000_i1050" type="#_x0000_t75" style='width:207.75pt;
1968 height:222.75pt;visibility:visible;mso-wrap-style:square'>
1969 <v:imagedata src="Magnetic%20Structures-I_files/image057.png" o:title=""/>
1970</v:shape><![endif]--><![if !vml]><img border=0 width=277 height=297
1971src="Magnetic%20Structures-I_files/image059.gif" v:shapes="Picture_x0020_49"><![endif]></span></p>
1972
1973<p class=MsoNormal>This shows all magnetic phases that were marked Keep in the
1974Unit Cells; for each you see the transformation and vector (occasionally two
1975results will have the same space group but are different). Select the 1<sup>st</sup>
1976one and press <b style='mso-bidi-font-weight:normal'><span style='font-family:
1977"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
1978minor-latin;mso-bidi-theme-font:minor-latin'>OK</span></b>; a new popup dialog
1979will appear.</p>
1980
1981<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1982 id="Picture_x0020_50" o:spid="_x0000_i1049" type="#_x0000_t75" style='width:262.5pt;
1983 height:92.25pt;visibility:visible;mso-wrap-style:square'>
1984 <v:imagedata src="Magnetic%20Structures-I_files/image061.png" o:title=""/>
1985</v:shape><![endif]--><![if !vml]><img border=0 width=350 height=123
1986src="Magnetic%20Structures-I_files/image063.gif" v:shapes="Picture_x0020_50"><![endif]></span></p>
1987
1988<p class=MsoNormal>This shows the magnetic atoms in this structure and allows one
1989to reject certain ones that are known to not be magnetic. If you press Delete
1990then this space group will be unmarked Keep in the Unit Cell List and will not
1991be available for a future selection. If you select No then nothing will happen
1992and you can find this space group in a subsequent try of Select magnetic phase.
1993This space group is the desired one; press <span class=GramE><b
1994style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1995mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1996minor-latin'>Yes</span></b></span> to select it. A File Dialog box will appear
1997offering a new project file name (<b style='mso-bidi-font-weight:normal'><span
1998style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1999mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>LaMnO3 mag_2.gpx</span></b>)
2000for saving the project and renaming it. It will be in the same directory as the
2001original one (LaMnO3 <span class=SpellE>base.gpx</span>). Press <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'>Save</span></b>; the new project will be opened to the General tab
2005for magnetic phase just created.</p>
2006
2007<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2008 id="Picture_x0020_17" o:spid="_x0000_i1048" type="#_x0000_t75" style='width:357pt;
2009 height:232.5pt;visibility:visible;mso-wrap-style:square'>
2010 <v:imagedata src="Magnetic%20Structures-I_files/image042.png" o:title=""/>
2011</v:shape><![endif]--><![if !vml]><img border=0 width=476 height=310
2012src="Magnetic%20Structures-I_files/image065.gif" v:shapes="Picture_x0020_17"><![endif]></span></p>
2013
2014<p class=MsoNormal>The phase is named with “mag_2” appended to the end, the
2015phase type is magnetic and there are magnetic spin operator selections part way
2016down the page. These are properly set for the chosen magnetic space group <span
2017class=SpellE>Pn’ma</span>’ as “red”<span class=GramE>, ”</span>black”, ”red”.
2018You also can see the <span class=SpellE>Lande</span>’ g factor can be changed
2019if needed and it only contains the <span class=SpellE>Mn</span> atom. Notice
2020that the base project is unchanged (and closed) in this process. That allows
2021you to go back to it to try another magnetic phase if necessary (in this case
2022the <span class=SpellE>Pnma</span> phase). Also note that the k-SUBGROUPSMAG
2023results table has been deleted from the Unit Cells List; this keeps you from inadvertently
2024making a second magnetic phase in this project that would clash with the first
2025one. Now, let’s explore the <span class=SpellE>Pn’ma</span>’ magnetic
2026structure.</p>
2027
2028<p class=MsoNormal><o:p>&nbsp;</o:p></p>
2029
2030<h3>Step 7. Solving the magnetic structure</h3>
2031
2032<h4 style='margin-left:.25in;text-indent:-.25in;mso-list:l3 level1 lfo8'><![if !supportLists]><span
2033style='mso-fareast-font-family:Cambria;mso-fareast-theme-font:major-latin;
2034mso-bidi-font-family:Cambria;mso-bidi-theme-font:major-latin'><span
2035style='mso-list:Ignore'>1.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;
2036</span></span></span><![endif]>Test the <span class=SpellE>Pn’ma</span>’ model</h4>
2037
2038<p class=MsoNormal>So now we have a spin arrangement to consider, <span
2039class=SpellE>Pn’ma</span>’, but we do not know the magnetic moment components, <span
2040class=SpellE>Mx</span>, My &amp; <span class=SpellE>Mz</span>. However, since
2041the 1<sup>st </sup>reflection (the 010) is magnetic and strong, it is likely
2042that the value of <span class=GramE>My=</span>0. We can force this (to avoid
2043refinement problems) by making a ‘hold’ on its value. Select the <b
2044style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2045mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2046minor-latin'>Constraints</span></b> item from the GSAS-II tree; it will show
2047the constraints generated when the magnetic phase was made</p>
2048
2049<p class=MsoNormal><o:p>&nbsp;</o:p></p>
2050
2051<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2052 id="Picture_x0020_51" o:spid="_x0000_i1047" type="#_x0000_t75" style='width:361.5pt;
2053 height:166.5pt;visibility:visible;mso-wrap-style:square'>
2054 <v:imagedata src="Magnetic%20Structures-I_files/image067.png" o:title=""/>
2055</v:shape><![endif]--><![if !vml]><img border=0 width=482 height=222
2056src="Magnetic%20Structures-I_files/image069.gif" v:shapes="Picture_x0020_51"><![endif]></span></p>
2057
2058<p class=MsoNormal>Under the <b style='mso-bidi-font-weight:normal'><span
2059style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2060mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Edit <span
2061class=SpellE>Costr</span>.</span></b> <span class=GramE>menu</span> item do <b
2062style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2063mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2064minor-latin'>Add hold</span></b>; a Hold phase variable window will appear</p>
2065
2066<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2067 id="Picture_x0020_19" o:spid="_x0000_i1046" type="#_x0000_t75" style='width:361.5pt;
2068 height:175.5pt;visibility:visible;mso-wrap-style:square'>
2069 <v:imagedata src="Magnetic%20Structures-I_files/image046.png" o:title=""/>
2070</v:shape><![endif]--><![if !vml]><img border=0 width=482 height=234
2071src="Magnetic%20Structures-I_files/image071.gif" v:shapes="Picture_x0020_19"><![endif]></span></p>
2072
2073<p class=MsoNormal>This can be simplified by putting <span class=GramE>My</span>
2074in the Name Filter box</p>
2075
2076<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2077 id="Picture_x0020_20" o:spid="_x0000_i1045" type="#_x0000_t75" style='width:361.5pt;
2078 height:175.5pt;visibility:visible;mso-wrap-style:square'>
2079 <v:imagedata src="Magnetic%20Structures-I_files/image048.png" o:title=""/>
2080</v:shape><![endif]--><![if !vml]><img border=0 width=482 height=234
2081src="Magnetic%20Structures-I_files/image073.gif" v:shapes="Picture_x0020_20"><![endif]></span></p>
2082
2083<p class=MsoNormal>Select the entry and press OK; the constraint window will
2084show the Hold at the bottom of the list.</p>
2085
2086<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2087 id="Picture_x0020_52" o:spid="_x0000_i1044" type="#_x0000_t75" style='width:5in;
2088 height:165.75pt;visibility:visible;mso-wrap-style:square'>
2089 <v:imagedata src="Magnetic%20Structures-I_files/image075.png" o:title=""/>
2090</v:shape><![endif]--><![if !vml]><img border=0 width=480 height=221
2091src="Magnetic%20Structures-I_files/image077.gif" v:shapes="Picture_x0020_52"><![endif]></span></p>
2092
2093<p class=MsoNormal>Now return to phases and select <b style='mso-bidi-font-weight:
2094normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2095minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>La
2096<span class=SpellE>Mn</span> O3 mag_2</span></b> and the <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'>Atoms</span></b>
2099tab; you should see</p>
2100
2101<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2102 id="Picture_x0020_22" o:spid="_x0000_i1043" type="#_x0000_t75" style='width:362.25pt;
2103 height:80.25pt;visibility:visible;mso-wrap-style:square'>
2104 <v:imagedata src="Magnetic%20Structures-I_files/image052.png" o:title=""/>
2105</v:shape><![endif]--><![if !vml]><img border=0 width=483 height=107
2106src="Magnetic%20Structures-I_files/image079.gif" v:shapes="Picture_x0020_22"><![endif]></span></p>
2107
2108<p class=MsoNormal>The least squares will not begin a refinement of <span
2109class=SpellE>Mx</span> &amp; <span class=SpellE>Mz</span> starting from zero
2110since either +/- values are equally possible; the result will be a singularity.
2111So these values must be offset so set them to <b style='mso-bidi-font-weight:
2112normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2113minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>1.0</span></b>
2114each. Do <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2115mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2116minor-latin'>Calculate/Refine</span></b>; the refinement will quickly converge
2117to <span class=SpellE>Rwp</span> ~14% and the powder plot will look like</p>
2118
2119<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2120 id="Picture_x0020_23" o:spid="_x0000_i1042" type="#_x0000_t75" style='width:360.75pt;
2121 height:294pt;visibility:visible;mso-wrap-style:square'>
2122 <v:imagedata src="Magnetic%20Structures-I_files/image054.png" o:title=""/>
2123</v:shape><![endif]--><![if !vml]><img border=0 width=481 height=392
2124src="Magnetic%20Structures-I_files/image081.gif" v:shapes="Picture_x0020_23"><![endif]></span></p>
2125
2126<p class=MsoNormal>There does not appear to be any calculated magnetic
2127intensity, but a zoom onto the low angle (10-30°2&#920;) part of the pattern shows
2128that some intensity was obtained, but clearly not enough.</p>
2129
2130<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2131 id="Picture_x0020_24" o:spid="_x0000_i1041" type="#_x0000_t75" style='width:359.25pt;
2132 height:293.25pt;visibility:visible;mso-wrap-style:square'>
2133 <v:imagedata src="Magnetic%20Structures-I_files/image056.png" o:title=""/>
2134</v:shape><![endif]--><![if !vml]><img border=0 width=479 height=391
2135src="Magnetic%20Structures-I_files/image083.gif" v:shapes="Picture_x0020_24"><![endif]></span></p>
2136
2137<p class=MsoNormal>The magnetic moment is clearly too small; to let the least
2138squares find a better value set the refine flag for <span class=SpellE>Mn</span>
2139to ‘<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2140mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2141minor-latin'>M</span></b>’ and repeat <b style='mso-bidi-font-weight:normal'><span
2142style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2143mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Calculate/Refine</span></b>.
2144The residual will drop considerably to <span class=SpellE>Rwp</span> ~8.7% and
2145the low angle portion will show a much better fit.</p>
2146
2147<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2148 id="Picture_x0020_25" o:spid="_x0000_i1040" type="#_x0000_t75" style='width:361.5pt;
2149 height:294.75pt;visibility:visible;mso-wrap-style:square'>
2150 <v:imagedata src="Magnetic%20Structures-I_files/image058.png" o:title=""/>
2151</v:shape><![endif]--><![if !vml]><img border=0 width=482 height=393
2152src="Magnetic%20Structures-I_files/image085.gif" v:shapes="Picture_x0020_25"><![endif]></span></p>
2153
2154<p class=MsoNormal>This appears to be a reasonable solution; a more complete
2155refinement still needs to be done, we’ll do that in the next step after we test
2156the <span class=SpellE>Pnma</span> model. <b style='mso-bidi-font-weight:normal'><span
2157style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2158mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Save</span></b>
2159the project.</p>
2160
2161<h4 style='margin-left:.25in;text-indent:-.25in;mso-list:l3 level1 lfo8'><![if !supportLists]><span
2162style='mso-fareast-font-family:Cambria;mso-fareast-theme-font:major-latin;
2163mso-bidi-font-family:Cambria;mso-bidi-theme-font:major-latin'><span
2164style='mso-list:Ignore'>2.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;
2165</span></span></span><![endif]>Test the <span class=SpellE>Pnma</span> model</h4>
2166
2167<p class=MsoNormal>Now reopen the original <b style='mso-bidi-font-weight:normal'><span
2168style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2169mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>LaMnO3 <span
2170class=SpellE>base.gpx</span></span></b> file saved at Step 5 above. Select <b
2171style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2172mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2173minor-latin'>La <span class=SpellE>Mn</span> O3</span></b> phase from the
2174GSAS-II tree; the General tab will be shown</p>
2175
2176<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2177 id="Picture_x0020_26" o:spid="_x0000_i1039" type="#_x0000_t75" style='width:5in;
2178 height:204.75pt;visibility:visible;mso-wrap-style:square'>
2179 <v:imagedata src="Magnetic%20Structures-I_files/image060.png" o:title=""/>
2180</v:shape><![endif]--><![if !vml]><img border=0 width=480 height=273
2181src="Magnetic%20Structures-I_files/image087.gif" v:shapes="Picture_x0020_26"><![endif]></span></p>
2182
2183<p class=MsoNormal>Do <b style='mso-bidi-font-weight:normal'><span
2184style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2185mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Compute/Select
2186magnetic phase</span></b>; the magnetic phase selection box will show again</p>
2187
2188<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2189 id="Picture_x0020_54" o:spid="_x0000_i1038" type="#_x0000_t75" style='width:207.75pt;
2190 height:222.75pt;visibility:visible;mso-wrap-style:square'>
2191 <v:imagedata src="Magnetic%20Structures-I_files/image057.png" o:title=""/>
2192</v:shape><![endif]--><![if !vml]><img border=0 width=277 height=297
2193src="Magnetic%20Structures-I_files/image059.gif" v:shapes="Picture_x0020_54"><![endif]></span></p>
2194
2195<p class=MsoNormal>This time select the second choice “<b style='mso-bidi-font-weight:
2196normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2197minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>(8)
2198<span class=SpellE>Pnma</span>; (<span class=SpellE>a<span class=GramE>,b,c</span></span>)
2199+ (0,0,0)</span></b>” and press <b style='mso-bidi-font-weight:normal'><span
2200style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2201mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>OK</span></b>.
2202A new popup dialog will appear</p>
2203
2204<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2205 id="Picture_x0020_55" o:spid="_x0000_i1037" type="#_x0000_t75" style='width:262.5pt;
2206 height:92.25pt;visibility:visible;mso-wrap-style:square'>
2207 <v:imagedata src="Magnetic%20Structures-I_files/image115.png" o:title=""/>
2208</v:shape><![endif]--><![if !vml]><img border=0 width=350 height=123
2209src="Magnetic%20Structures-I_files/image116.gif" v:shapes="Picture_x0020_55"><![endif]></span></p>
2210
2211<p class=MsoNormal>Press <span class=GramE>Yes</span> to select this choice; a
2212File dialog will appear with a new project name for this magnet model (<b
2213style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2214mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2215minor-latin'>LaMnO3 mag_8.gpx</span></b>). Press <b style='mso-bidi-font-weight:
2216normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2217minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Save</span></b>
2218to select it; the projects will be exchanged opening the new magnetic one
2219showing the <span class=SpellE>Pnma</span> magnetic phase</p>
2220
2221<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2222 id="Picture_x0020_30" o:spid="_x0000_i1036" type="#_x0000_t75" style='width:363pt;
2223 height:233.25pt;visibility:visible;mso-wrap-style:square'>
2224 <v:imagedata src="Magnetic%20Structures-I_files/image064.png" o:title=""/>
2225</v:shape><![endif]--><![if !vml]><img border=0 width=484 height=311
2226src="Magnetic%20Structures-I_files/image117.gif" v:shapes="Picture_x0020_30"><![endif]></span></p>
2227
2228<p class=MsoNormal>This time all the spin operators are “black”. Select the
2229Atoms tab</p>
2230
2231<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2232 id="Picture_x0020_33" o:spid="_x0000_i1035" type="#_x0000_t75" style='width:5in;
2233 height:88.5pt;visibility:visible;mso-wrap-style:square'>
2234 <v:imagedata src="Magnetic%20Structures-I_files/image066.png" o:title=""/>
2235</v:shape><![endif]--><![if !vml]><img border=0 width=480 height=118
2236src="Magnetic%20Structures-I_files/image118.gif" v:shapes="Picture_x0020_33"><![endif]></span></p>
2237
2238<p class=MsoNormal>Again, one can make the same argument that since the 010
2239reflection is large then <span class=GramE>My</span> should be zero. Set <span
2240class=SpellE><b style='mso-bidi-font-weight:normal'><span style='font-family:
2241"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
2242minor-latin;mso-bidi-theme-font:minor-latin'>Mx</span></b></span> &amp; <span
2243class=SpellE><b style='mso-bidi-font-weight:normal'><span style='font-family:
2244"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
2245minor-latin;mso-bidi-theme-font:minor-latin'>Mz</span></b></span> to 1.0 and
2246then go to <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'>Constraints</span></b> and set the
2249hold on <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2250mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2251minor-latin'>1:<span class=GramE>:AMy:0</span></span></b>. Do <b
2252style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2253mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2254minor-latin'>Calculate/Refine</span></b> from the main menu to do a Rietveld
2255refinement. It converges to <span class=SpellE>Rwp</span> ~14%; about the same
2256as the <span class=SpellE>Pn’ma</span>’ model at the same step. The low angle
2257portion of the powder pattern shows</p>
2258
2259<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2260 id="Picture_x0020_34" o:spid="_x0000_i1034" type="#_x0000_t75" style='width:358.5pt;
2261 height:292.5pt;visibility:visible;mso-wrap-style:square'>
2262 <v:imagedata src="Magnetic%20Structures-I_files/image068.png" o:title=""/>
2263</v:shape><![endif]--><![if !vml]><img border=0 width=478 height=390
2264src="Magnetic%20Structures-I_files/image119.gif" v:shapes="Picture_x0020_34"><![endif]></span></p>
2265
2266<p class=MsoNormal>There is intensity in the lowest angle reflection (the 010)
2267but not enough. Again we’ll try to refine the <span class=SpellE>Mx</span>
2268&amp; <span class=SpellE>Mz</span> components to see what happens. Set the
2269refine flag for <span class=SpellE>Mn</span> to ‘<b style='mso-bidi-font-weight:
2270normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2271minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>M</span></b>’
2272and repeat <b style='mso-bidi-font-weight:normal'><span style='font-family:
2273"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
2274minor-latin;mso-bidi-theme-font:minor-latin'>Calculate/Refine</span></b>. The
2275residual will drop to <span class=SpellE>Rwp</span> ~10% and the low angle
2276portion will show a much better fit which is very similar, but slightly poorer
2277than the result from the <span class=SpellE>Pn’ma</span>’ model. To see how,
2278examine a slightly higher angle region (30-55°2&#920;) and compare it with the
2279same region for the plot for the <span class=SpellE>Pn’ma</span>’ model (you’ll
2280need2 instances of GSAS-II running to do this)</p>
2281
2282<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2283 id="Picture_x0020_37" o:spid="_x0000_i1033" type="#_x0000_t75" style='width:5in;
2284 height:123pt;visibility:visible;mso-wrap-style:square'>
2285 <v:imagedata src="Magnetic%20Structures-I_files/image070.png" o:title=""/>
2286</v:shape><![endif]--><![if !vml]><img border=0 width=480 height=164
2287src="Magnetic%20Structures-I_files/image120.gif" v:shapes="Picture_x0020_37"><![endif]></span></p>
2288
2289<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2290 id="Picture_x0020_38" o:spid="_x0000_i1032" type="#_x0000_t75" style='width:358.5pt;
2291 height:114pt;visibility:visible;mso-wrap-style:square'>
2292 <v:imagedata src="Magnetic%20Structures-I_files/image072.png" o:title=""/>
2293</v:shape><![endif]--><![if !vml]><img border=0 width=478 height=152
2294src="Magnetic%20Structures-I_files/image121.gif" v:shapes="Picture_x0020_38"><![endif]></span></p>
2295
2296<p class=MsoNormal>You can see in particular at the pair of peaks at 33.3 and
229734.4°2&#920; that are well fit by the <span class=SpellE>Pn’ma</span>’ model
2298and not by the <span class=SpellE>Pnma</span> one. On this basis the <span
2299class=SpellE>Pnma</span> model is rejected and the <span class=SpellE>Pn’ma</span>’
2300is selected as probably correct. NB: neither model produced any intensity for
2301the peak at ~15.69°2&#920;, so it is most likely to be from a minor
2302contaminating phase; we can either ignore it or exclude it in the final
2303refinements.</p>
2304
2305<h3>Step 8. Complete refinement of the <span class=SpellE>Pn’ma</span>’ model
2306for LaMnO<sub>3</sub></h3>
2307
2308<p class=MsoNormal>Reload the <b style='mso-bidi-font-weight:normal'><span
2309style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2310mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>La <span
2311class=SpellE>Mn</span> O3 mag_2.gpx</span></b> project file which should have
2312the <span class=SpellE>Pn’ma</span>’ model for the magnetic structure, and look
2313at the powder pattern to decide how to proceed to complete the refinement.</p>
2314
2315<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2316 id="Picture_x0020_39" o:spid="_x0000_i1031" type="#_x0000_t75" style='width:359.25pt;
2317 height:282.75pt;visibility:visible;mso-wrap-style:square'>
2318 <v:imagedata src="Magnetic%20Structures-I_files/image074.png" o:title=""/>
2319</v:shape><![endif]--><![if !vml]><img border=0 width=479 height=377
2320src="Magnetic%20Structures-I_files/image122.gif" v:shapes="Picture_x0020_39"><![endif]></span></p>
2321
2322<p class=MsoNormal>Looking at the plot, it would seem that the lattice
2323parameters and sample position need to be refined. It is important to remember
2324that if a parameter in one phase is varied then the corresponding one in the
2325other phase must also be varied, otherwise GSAS-II will report the error and
2326refuse to attempt the refinement. To set refinement of the lattice parameters,
2327bring up the <b style='mso-bidi-font-weight:normal'><span style='font-family:
2328"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
2329minor-latin;mso-bidi-theme-font:minor-latin'>General</span></b> tab for each
2330phase &amp; check the <b style='mso-bidi-font-weight:normal'><span
2331style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2332mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Refine unit
2333cell</span></b> box for the lattice parameters. Then select <b
2334style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2335mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2336minor-latin'>Sample Parameters</span></b> for the PWDR entry</p>
2337
2338<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2339 id="Picture_x0020_40" o:spid="_x0000_i1030" type="#_x0000_t75" style='width:358.5pt;
2340 height:225.75pt;visibility:visible;mso-wrap-style:square'>
2341 <v:imagedata src="Magnetic%20Structures-I_files/image076.png" o:title=""/>
2342</v:shape><![endif]--><![if !vml]><img border=0 width=478 height=301
2343src="Magnetic%20Structures-I_files/image123.gif" v:shapes="Picture_x0020_40"><![endif]></span></p>
2344
2345<p class=MsoNormal>Since the scan covers a very wide range in 2<span
2346style='font-family:Symbol'>Q</span>, both sample displacements can be refined.
2347Check both <b style='mso-bidi-font-weight:normal'><span style='font-family:
2348"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
2349minor-latin;mso-bidi-theme-font:minor-latin'>Sample X</span></b> and <b
2350style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2351mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2352minor-latin'>Y <span class=SpellE>displ</span></span></b> parameters. NB: if
2353the correct <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'>Goniometer radius</span></b> (<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'>650</span></b>mm) is used, these displacements will be in microns.
2359Also, it would appear that the instrument parameters do not adequately describe
2360the anisotropic broadening of the lowest angle reflection so we will need to
2361include that. Select <b style='mso-bidi-font-weight:normal'><span
2362style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2363mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Instrument
2364Parameters</span></b> from the PWDR entry and check the <b style='mso-bidi-font-weight:
2365normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2366minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>SH/L
2367Refine</span></b> box. Now do <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'>Calculate/Refine</span></b>
2370until convergence is achieved (i.e. <span class=SpellE>Rwp</span> doesn’t
2371change). This will be 2-3 times. When done my <span class=SpellE>Rwp</span> was
2372~6.6% with a nice clean plot</p>
2373
2374<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2375 id="Picture_x0020_41" o:spid="_x0000_i1029" type="#_x0000_t75" style='width:358.5pt;
2376 height:282pt;visibility:visible;mso-wrap-style:square'>
2377 <v:imagedata src="Magnetic%20Structures-I_files/image078.png" o:title=""/>
2378</v:shape><![endif]--><![if !vml]><img border=0 width=478 height=376
2379src="Magnetic%20Structures-I_files/image124.gif" v:shapes="Picture_x0020_41"><![endif]></span></p>
2380
2381<p class=MsoNormal>Now we can add refinement of the atom positions and thermal
2382parameters. For <b style='mso-bidi-font-weight:normal'><span style='font-family:
2383"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
2384minor-latin;mso-bidi-theme-font:minor-latin'>Atoms</span></b> tab of the <b
2385style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2386mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2387minor-latin'>LaMnO3</span></b> phase, double click the refine column heading
2388and select <b style='mso-bidi-font-weight:normal'><span style='font-family:
2389"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
2390minor-latin;mso-bidi-theme-font:minor-latin'>X</span></b> &amp; <b
2391style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2392mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2393minor-latin'>U.</span></b> This will add these parameters as allowed by
2394symmetry to the refinement. Now go to the <b style='mso-bidi-font-weight:normal'><span
2395style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2396mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Atoms</span></b>
2397tab for <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2398mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2399minor-latin'>La <span class=SpellE>Mn</span> O3 mag_2</span></b> and double
2400click the refine tab. Select <b style='mso-bidi-font-weight:normal'><span
2401style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2402mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>U</span></b>
2403&amp; <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2404mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2405minor-latin'>M</span></b>; the <span class=SpellE>Uiso</span> for the <span
2406class=SpellE>Mn</span> atom is tied via a constraint to the <span class=SpellE>Mn</span>
2407in the other phase. Now select <b style='mso-bidi-font-weight:normal'><span
2408style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2409mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Background</span></b>
2410from the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2411mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2412minor-latin'>PWDR</span></b> entry and increase the number of terms to <b
2413style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2414mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2415minor-latin'>6</span></b>. Finally do <b style='mso-bidi-font-weight:normal'><span
2416style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2417mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Calculate/Refine</span></b>
2418until convergence (1-2 times). My <span class=SpellE>Rwp</span> was 6.29% with
2419a plot that is hardly different from the previous one. If you press the ‘<b
2420style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2421mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2422minor-latin'></span></b> key with the focus on the plot, GSAS-II will show
2423the weighted difference curve below the plot</p>
2424
2425<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2426 id="Picture_x0020_42" o:spid="_x0000_i1028" type="#_x0000_t75" style='width:357.75pt;
2427 height:281.25pt;visibility:visible;mso-wrap-style:square'>
2428 <v:imagedata src="Magnetic%20Structures-I_files/image080.png" o:title=""/>
2429</v:shape><![endif]--><![if !vml]><img border=0 width=477 height=375
2430src="Magnetic%20Structures-I_files/image125.gif" v:shapes="Picture_x0020_42"><![endif]></span></p>
2431
2432<p class=MsoNormal>This curve shows a couple of peaks which are from some
2433contaminating phase, but otherwise the fluctuations are mostly within 2<span
2434style='font-family:Symbol'>s</span> of zero. Finally examine the magnetic
2435moment components of the <span class=SpellE>Mn</span> atom; <span class=SpellE><b
2436style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2437mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2438minor-latin'>Mz</span></b></span> is close to zero. It is likely that it is
2439zero; set it to <b style='mso-bidi-font-weight:normal'><span style='font-family:
2440"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
2441minor-latin;mso-bidi-theme-font:minor-latin'>zero</span></b> and then go to the
2442<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2443mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2444minor-latin'>Constraints</span></b> tree item and add a hold for the <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'>1::AMz:0</span></b> parameter so that it stays at zero. Repeat the
2448refinement; the residual is unchanged showing that setting <span class=SpellE>Mz</span>=0
2449was a valid assumption.</p>
2450
2451<h3>Step 9. Draw the magnetic structure of LaMnO<sub>3</sub></h3>
2452
2453<p class=MsoNormal>To draw the magnetic structure select 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'>Draw Atoms</span></b> tab for the magnetic phase. The table will
2457have a single line matching that of the Atoms table with a few extra columns.</p>
2458
2459<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2460 id="Picture_x0020_43" o:spid="_x0000_i1027" type="#_x0000_t75" style='width:362.25pt;
2461 height:84.75pt;visibility:visible;mso-wrap-style:square'>
2462 <v:imagedata src="Magnetic%20Structures-I_files/image082.png" o:title=""/>
2463</v:shape><![endif]--><![if !vml]><img border=0 width=483 height=113
2464src="Magnetic%20Structures-I_files/image126.gif" v:shapes="Picture_x0020_43"><![endif]></span></p>
2465
2466<p class=MsoNormal>The plot will show one atom with magnetic moment. Select the
2467atom in the table and do <span class=GramE><b style='mso-bidi-font-weight:normal'><span
2468style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2469mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Edit</span></b></span><b
2470style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2471mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2472minor-latin'> Figure/Fill unit cell</span></b>. The table will show additional
2473entries</p>
2474
2475<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2476 id="Picture_x0020_44" o:spid="_x0000_i1026" type="#_x0000_t75" style='width:359.25pt;
2477 height:139.5pt;visibility:visible;mso-wrap-style:square'>
2478 <v:imagedata src="Magnetic%20Structures-I_files/image084.png" o:title=""/>
2479</v:shape><![endif]--><![if !vml]><img border=0 width=479 height=186
2480src="Magnetic%20Structures-I_files/image127.gif" v:shapes="Picture_x0020_44"><![endif]></span></p>
2481
2482<p class=MsoNormal>The plot will show the unit cell contents of <span
2483class=SpellE>Mn</span> atoms each with its magnetic moment; they are arranged
2484in layers along the b-axis with the <span class=GramE>moments</span>
2485antiparallel from one layer to the next. Some are red indicating that a spin
2486inversion operation was applied for that atom moment.</p>
2487
2488<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2489 id="Picture_x0020_45" o:spid="_x0000_i1025" type="#_x0000_t75" style='width:5in;
2490 height:368.25pt;visibility:visible;mso-wrap-style:square'>
2491 <v:imagedata src="Magnetic%20Structures-I_files/image086.png" o:title=""/>
2492</v:shape><![endif]--><![if !vml]><img border=0 width=480 height=491
2493src="Magnetic%20Structures-I_files/image128.gif" v:shapes="Picture_x0020_45"><![endif]></span></p>
2494
2495<p class=MsoNormal>This completes this tutorial; you can save the project if
2496you wish &amp; close GSAS-II.</p>
2497
2498<p class=MsoNormal>If desired you can try to repeat the 2<sup>nd</sup> example,
2499Ca doped LaMnO<sub>3</sub>, which is a ferromagnet. There is no cell doubling
2500so again the propagation vector <span class=SpellE>kx<span class=GramE>,ky,kz</span></span>
2501is zero and k-SUBGROUPSMAG will suggest 4 possible magnetic space groups for <span
2502class=SpellE>Pbnm</span> (a nonstandard variant of <span class=SpellE>Pnma</span>)
2503which have an even number of spin inversions. Again, if k-SUBGROUPSMAG is
2504unavailable, you can find the result in <b style='mso-bidi-font-weight:normal'><span
2505style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2506mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>LaCaMnO3 <span
2507class=SpellE>base.gpx</span></span></b>. There is no distinction based on reflection
2508extinctions, so all 4 must be tested as shown in the Simple Magnetic Structures
2509tutorial. You should find as before that the <span class=SpellE>Pbn’m</span>’
2510magnetic structure is the best one.</p>
2511
2512<p class=MsoNormal><o:p>&nbsp;</o:p></p>
2513
2514</div>
2515
2516</body>
2517
2518</html>
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