source: Tutorials/Magnetic-III/Magnetic-III.htm @ 4933

Last change on this file since 4933 was 4457, checked in by toby, 18 months ago

add data link to tutorials

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411  <w:LsdException Locked="false" Priority="64" Name="Medium Shading 2 Accent 1"/>
412  <w:LsdException Locked="false" Priority="65" Name="Medium List 1 Accent 1"/>
413  <w:LsdException Locked="false" SemiHidden="true" Name="Revision"/>
414  <w:LsdException Locked="false" Priority="34" QFormat="true"
415   Name="List Paragraph"/>
416  <w:LsdException Locked="false" Priority="29" QFormat="true" Name="Quote"/>
417  <w:LsdException Locked="false" Priority="30" QFormat="true"
418   Name="Intense Quote"/>
419  <w:LsdException Locked="false" Priority="66" Name="Medium List 2 Accent 1"/>
420  <w:LsdException Locked="false" Priority="67" Name="Medium Grid 1 Accent 1"/>
421  <w:LsdException Locked="false" Priority="68" Name="Medium Grid 2 Accent 1"/>
422  <w:LsdException Locked="false" Priority="69" Name="Medium Grid 3 Accent 1"/>
423  <w:LsdException Locked="false" Priority="70" Name="Dark List Accent 1"/>
424  <w:LsdException Locked="false" Priority="71" Name="Colorful Shading Accent 1"/>
425  <w:LsdException Locked="false" Priority="72" Name="Colorful List Accent 1"/>
426  <w:LsdException Locked="false" Priority="73" Name="Colorful Grid Accent 1"/>
427  <w:LsdException Locked="false" Priority="60" Name="Light Shading Accent 2"/>
428  <w:LsdException Locked="false" Priority="61" Name="Light List Accent 2"/>
429  <w:LsdException Locked="false" Priority="62" Name="Light Grid Accent 2"/>
430  <w:LsdException Locked="false" Priority="63" Name="Medium Shading 1 Accent 2"/>
431  <w:LsdException Locked="false" Priority="64" Name="Medium Shading 2 Accent 2"/>
432  <w:LsdException Locked="false" Priority="65" Name="Medium List 1 Accent 2"/>
433  <w:LsdException Locked="false" Priority="66" Name="Medium List 2 Accent 2"/>
434  <w:LsdException Locked="false" Priority="67" Name="Medium Grid 1 Accent 2"/>
435  <w:LsdException Locked="false" Priority="68" Name="Medium Grid 2 Accent 2"/>
436  <w:LsdException Locked="false" Priority="69" Name="Medium Grid 3 Accent 2"/>
437  <w:LsdException Locked="false" Priority="70" Name="Dark List Accent 2"/>
438  <w:LsdException Locked="false" Priority="71" Name="Colorful Shading Accent 2"/>
439  <w:LsdException Locked="false" Priority="72" Name="Colorful List Accent 2"/>
440  <w:LsdException Locked="false" Priority="73" Name="Colorful Grid Accent 2"/>
441  <w:LsdException Locked="false" Priority="60" Name="Light Shading Accent 3"/>
442  <w:LsdException Locked="false" Priority="61" Name="Light List Accent 3"/>
443  <w:LsdException Locked="false" Priority="62" Name="Light Grid Accent 3"/>
444  <w:LsdException Locked="false" Priority="63" Name="Medium Shading 1 Accent 3"/>
445  <w:LsdException Locked="false" Priority="64" Name="Medium Shading 2 Accent 3"/>
446  <w:LsdException Locked="false" Priority="65" Name="Medium List 1 Accent 3"/>
447  <w:LsdException Locked="false" Priority="66" Name="Medium List 2 Accent 3"/>
448  <w:LsdException Locked="false" Priority="67" Name="Medium Grid 1 Accent 3"/>
449  <w:LsdException Locked="false" Priority="68" Name="Medium Grid 2 Accent 3"/>
450  <w:LsdException Locked="false" Priority="69" Name="Medium Grid 3 Accent 3"/>
451  <w:LsdException Locked="false" Priority="70" Name="Dark List Accent 3"/>
452  <w:LsdException Locked="false" Priority="71" Name="Colorful Shading Accent 3"/>
453  <w:LsdException Locked="false" Priority="72" Name="Colorful List Accent 3"/>
454  <w:LsdException Locked="false" Priority="73" Name="Colorful Grid Accent 3"/>
455  <w:LsdException Locked="false" Priority="60" Name="Light Shading Accent 4"/>
456  <w:LsdException Locked="false" Priority="61" Name="Light List Accent 4"/>
457  <w:LsdException Locked="false" Priority="62" Name="Light Grid Accent 4"/>
458  <w:LsdException Locked="false" Priority="63" Name="Medium Shading 1 Accent 4"/>
459  <w:LsdException Locked="false" Priority="64" Name="Medium Shading 2 Accent 4"/>
460  <w:LsdException Locked="false" Priority="65" Name="Medium List 1 Accent 4"/>
461  <w:LsdException Locked="false" Priority="66" Name="Medium List 2 Accent 4"/>
462  <w:LsdException Locked="false" Priority="67" Name="Medium Grid 1 Accent 4"/>
463  <w:LsdException Locked="false" Priority="68" Name="Medium Grid 2 Accent 4"/>
464  <w:LsdException Locked="false" Priority="69" Name="Medium Grid 3 Accent 4"/>
465  <w:LsdException Locked="false" Priority="70" Name="Dark List Accent 4"/>
466  <w:LsdException Locked="false" Priority="71" Name="Colorful Shading Accent 4"/>
467  <w:LsdException Locked="false" Priority="72" Name="Colorful List Accent 4"/>
468  <w:LsdException Locked="false" Priority="73" Name="Colorful Grid Accent 4"/>
469  <w:LsdException Locked="false" Priority="60" Name="Light Shading Accent 5"/>
470  <w:LsdException Locked="false" Priority="61" Name="Light List Accent 5"/>
471  <w:LsdException Locked="false" Priority="62" Name="Light Grid Accent 5"/>
472  <w:LsdException Locked="false" Priority="63" Name="Medium Shading 1 Accent 5"/>
473  <w:LsdException Locked="false" Priority="64" Name="Medium Shading 2 Accent 5"/>
474  <w:LsdException Locked="false" Priority="65" Name="Medium List 1 Accent 5"/>
475  <w:LsdException Locked="false" Priority="66" Name="Medium List 2 Accent 5"/>
476  <w:LsdException Locked="false" Priority="67" Name="Medium Grid 1 Accent 5"/>
477  <w:LsdException Locked="false" Priority="68" Name="Medium Grid 2 Accent 5"/>
478  <w:LsdException Locked="false" Priority="69" Name="Medium Grid 3 Accent 5"/>
479  <w:LsdException Locked="false" Priority="70" Name="Dark List Accent 5"/>
480  <w:LsdException Locked="false" Priority="71" Name="Colorful Shading Accent 5"/>
481  <w:LsdException Locked="false" Priority="72" Name="Colorful List Accent 5"/>
482  <w:LsdException Locked="false" Priority="73" Name="Colorful Grid Accent 5"/>
483  <w:LsdException Locked="false" Priority="60" Name="Light Shading Accent 6"/>
484  <w:LsdException Locked="false" Priority="61" Name="Light List Accent 6"/>
485  <w:LsdException Locked="false" Priority="62" Name="Light Grid Accent 6"/>
486  <w:LsdException Locked="false" Priority="63" Name="Medium Shading 1 Accent 6"/>
487  <w:LsdException Locked="false" Priority="64" Name="Medium Shading 2 Accent 6"/>
488  <w:LsdException Locked="false" Priority="65" Name="Medium List 1 Accent 6"/>
489  <w:LsdException Locked="false" Priority="66" Name="Medium List 2 Accent 6"/>
490  <w:LsdException Locked="false" Priority="67" Name="Medium Grid 1 Accent 6"/>
491  <w:LsdException Locked="false" Priority="68" Name="Medium Grid 2 Accent 6"/>
492  <w:LsdException Locked="false" Priority="69" Name="Medium Grid 3 Accent 6"/>
493  <w:LsdException Locked="false" Priority="70" Name="Dark List Accent 6"/>
494  <w:LsdException Locked="false" Priority="71" Name="Colorful Shading Accent 6"/>
495  <w:LsdException Locked="false" Priority="72" Name="Colorful List Accent 6"/>
496  <w:LsdException Locked="false" Priority="73" Name="Colorful Grid Accent 6"/>
497  <w:LsdException Locked="false" Priority="19" QFormat="true"
498   Name="Subtle Emphasis"/>
499  <w:LsdException Locked="false" Priority="21" QFormat="true"
500   Name="Intense Emphasis"/>
501  <w:LsdException Locked="false" Priority="31" QFormat="true"
502   Name="Subtle Reference"/>
503  <w:LsdException Locked="false" Priority="32" QFormat="true"
504   Name="Intense Reference"/>
505  <w:LsdException Locked="false" Priority="33" QFormat="true" Name="Book Title"/>
506  <w:LsdException Locked="false" Priority="37" SemiHidden="true"
507   UnhideWhenUsed="true" Name="Bibliography"/>
508  <w:LsdException Locked="false" Priority="39" SemiHidden="true"
509   UnhideWhenUsed="true" QFormat="true" Name="TOC Heading"/>
510  <w:LsdException Locked="false" Priority="41" Name="Plain Table 1"/>
511  <w:LsdException Locked="false" Priority="42" Name="Plain Table 2"/>
512  <w:LsdException Locked="false" Priority="43" Name="Plain Table 3"/>
513  <w:LsdException Locked="false" Priority="44" Name="Plain Table 4"/>
514  <w:LsdException Locked="false" Priority="45" Name="Plain Table 5"/>
515  <w:LsdException Locked="false" Priority="40" Name="Grid Table Light"/>
516  <w:LsdException Locked="false" Priority="46" Name="Grid Table 1 Light"/>
517  <w:LsdException Locked="false" Priority="47" Name="Grid Table 2"/>
518  <w:LsdException Locked="false" Priority="48" Name="Grid Table 3"/>
519  <w:LsdException Locked="false" Priority="49" Name="Grid Table 4"/>
520  <w:LsdException Locked="false" Priority="50" Name="Grid Table 5 Dark"/>
521  <w:LsdException Locked="false" Priority="51" Name="Grid Table 6 Colorful"/>
522  <w:LsdException Locked="false" Priority="52" Name="Grid Table 7 Colorful"/>
523  <w:LsdException Locked="false" Priority="46"
524   Name="Grid Table 1 Light Accent 1"/>
525  <w:LsdException Locked="false" Priority="47" Name="Grid Table 2 Accent 1"/>
526  <w:LsdException Locked="false" Priority="48" Name="Grid Table 3 Accent 1"/>
527  <w:LsdException Locked="false" Priority="49" Name="Grid Table 4 Accent 1"/>
528  <w:LsdException Locked="false" Priority="50" Name="Grid Table 5 Dark Accent 1"/>
529  <w:LsdException Locked="false" Priority="51"
530   Name="Grid Table 6 Colorful Accent 1"/>
531  <w:LsdException Locked="false" Priority="52"
532   Name="Grid Table 7 Colorful Accent 1"/>
533  <w:LsdException Locked="false" Priority="46"
534   Name="Grid Table 1 Light Accent 2"/>
535  <w:LsdException Locked="false" Priority="47" Name="Grid Table 2 Accent 2"/>
536  <w:LsdException Locked="false" Priority="48" Name="Grid Table 3 Accent 2"/>
537  <w:LsdException Locked="false" Priority="49" Name="Grid Table 4 Accent 2"/>
538  <w:LsdException Locked="false" Priority="50" Name="Grid Table 5 Dark Accent 2"/>
539  <w:LsdException Locked="false" Priority="51"
540   Name="Grid Table 6 Colorful Accent 2"/>
541  <w:LsdException Locked="false" Priority="52"
542   Name="Grid Table 7 Colorful Accent 2"/>
543  <w:LsdException Locked="false" Priority="46"
544   Name="Grid Table 1 Light Accent 3"/>
545  <w:LsdException Locked="false" Priority="47" Name="Grid Table 2 Accent 3"/>
546  <w:LsdException Locked="false" Priority="48" Name="Grid Table 3 Accent 3"/>
547  <w:LsdException Locked="false" Priority="49" Name="Grid Table 4 Accent 3"/>
548  <w:LsdException Locked="false" Priority="50" Name="Grid Table 5 Dark Accent 3"/>
549  <w:LsdException Locked="false" Priority="51"
550   Name="Grid Table 6 Colorful Accent 3"/>
551  <w:LsdException Locked="false" Priority="52"
552   Name="Grid Table 7 Colorful Accent 3"/>
553  <w:LsdException Locked="false" Priority="46"
554   Name="Grid Table 1 Light Accent 4"/>
555  <w:LsdException Locked="false" Priority="47" Name="Grid Table 2 Accent 4"/>
556  <w:LsdException Locked="false" Priority="48" Name="Grid Table 3 Accent 4"/>
557  <w:LsdException Locked="false" Priority="49" Name="Grid Table 4 Accent 4"/>
558  <w:LsdException Locked="false" Priority="50" Name="Grid Table 5 Dark Accent 4"/>
559  <w:LsdException Locked="false" Priority="51"
560   Name="Grid Table 6 Colorful Accent 4"/>
561  <w:LsdException Locked="false" Priority="52"
562   Name="Grid Table 7 Colorful Accent 4"/>
563  <w:LsdException Locked="false" Priority="46"
564   Name="Grid Table 1 Light Accent 5"/>
565  <w:LsdException Locked="false" Priority="47" Name="Grid Table 2 Accent 5"/>
566  <w:LsdException Locked="false" Priority="48" Name="Grid Table 3 Accent 5"/>
567  <w:LsdException Locked="false" Priority="49" Name="Grid Table 4 Accent 5"/>
568  <w:LsdException Locked="false" Priority="50" Name="Grid Table 5 Dark Accent 5"/>
569  <w:LsdException Locked="false" Priority="51"
570   Name="Grid Table 6 Colorful Accent 5"/>
571  <w:LsdException Locked="false" Priority="52"
572   Name="Grid Table 7 Colorful Accent 5"/>
573  <w:LsdException Locked="false" Priority="46"
574   Name="Grid Table 1 Light Accent 6"/>
575  <w:LsdException Locked="false" Priority="47" Name="Grid Table 2 Accent 6"/>
576  <w:LsdException Locked="false" Priority="48" Name="Grid Table 3 Accent 6"/>
577  <w:LsdException Locked="false" Priority="49" Name="Grid Table 4 Accent 6"/>
578  <w:LsdException Locked="false" Priority="50" Name="Grid Table 5 Dark Accent 6"/>
579  <w:LsdException Locked="false" Priority="51"
580   Name="Grid Table 6 Colorful Accent 6"/>
581  <w:LsdException Locked="false" Priority="52"
582   Name="Grid Table 7 Colorful Accent 6"/>
583  <w:LsdException Locked="false" Priority="46" Name="List Table 1 Light"/>
584  <w:LsdException Locked="false" Priority="47" Name="List Table 2"/>
585  <w:LsdException Locked="false" Priority="48" Name="List Table 3"/>
586  <w:LsdException Locked="false" Priority="49" Name="List Table 4"/>
587  <w:LsdException Locked="false" Priority="50" Name="List Table 5 Dark"/>
588  <w:LsdException Locked="false" Priority="51" Name="List Table 6 Colorful"/>
589  <w:LsdException Locked="false" Priority="52" Name="List Table 7 Colorful"/>
590  <w:LsdException Locked="false" Priority="46"
591   Name="List Table 1 Light Accent 1"/>
592  <w:LsdException Locked="false" Priority="47" Name="List Table 2 Accent 1"/>
593  <w:LsdException Locked="false" Priority="48" Name="List Table 3 Accent 1"/>
594  <w:LsdException Locked="false" Priority="49" Name="List Table 4 Accent 1"/>
595  <w:LsdException Locked="false" Priority="50" Name="List Table 5 Dark Accent 1"/>
596  <w:LsdException Locked="false" Priority="51"
597   Name="List Table 6 Colorful Accent 1"/>
598  <w:LsdException Locked="false" Priority="52"
599   Name="List Table 7 Colorful Accent 1"/>
600  <w:LsdException Locked="false" Priority="46"
601   Name="List Table 1 Light Accent 2"/>
602  <w:LsdException Locked="false" Priority="47" Name="List Table 2 Accent 2"/>
603  <w:LsdException Locked="false" Priority="48" Name="List Table 3 Accent 2"/>
604  <w:LsdException Locked="false" Priority="49" Name="List Table 4 Accent 2"/>
605  <w:LsdException Locked="false" Priority="50" Name="List Table 5 Dark Accent 2"/>
606  <w:LsdException Locked="false" Priority="51"
607   Name="List Table 6 Colorful Accent 2"/>
608  <w:LsdException Locked="false" Priority="52"
609   Name="List Table 7 Colorful Accent 2"/>
610  <w:LsdException Locked="false" Priority="46"
611   Name="List Table 1 Light Accent 3"/>
612  <w:LsdException Locked="false" Priority="47" Name="List Table 2 Accent 3"/>
613  <w:LsdException Locked="false" Priority="48" Name="List Table 3 Accent 3"/>
614  <w:LsdException Locked="false" Priority="49" Name="List Table 4 Accent 3"/>
615  <w:LsdException Locked="false" Priority="50" Name="List Table 5 Dark Accent 3"/>
616  <w:LsdException Locked="false" Priority="51"
617   Name="List Table 6 Colorful Accent 3"/>
618  <w:LsdException Locked="false" Priority="52"
619   Name="List Table 7 Colorful Accent 3"/>
620  <w:LsdException Locked="false" Priority="46"
621   Name="List Table 1 Light Accent 4"/>
622  <w:LsdException Locked="false" Priority="47" Name="List Table 2 Accent 4"/>
623  <w:LsdException Locked="false" Priority="48" Name="List Table 3 Accent 4"/>
624  <w:LsdException Locked="false" Priority="49" Name="List Table 4 Accent 4"/>
625  <w:LsdException Locked="false" Priority="50" Name="List Table 5 Dark Accent 4"/>
626  <w:LsdException Locked="false" Priority="51"
627   Name="List Table 6 Colorful Accent 4"/>
628  <w:LsdException Locked="false" Priority="52"
629   Name="List Table 7 Colorful Accent 4"/>
630  <w:LsdException Locked="false" Priority="46"
631   Name="List Table 1 Light Accent 5"/>
632  <w:LsdException Locked="false" Priority="47" Name="List Table 2 Accent 5"/>
633  <w:LsdException Locked="false" Priority="48" Name="List Table 3 Accent 5"/>
634  <w:LsdException Locked="false" Priority="49" Name="List Table 4 Accent 5"/>
635  <w:LsdException Locked="false" Priority="50" Name="List Table 5 Dark Accent 5"/>
636  <w:LsdException Locked="false" Priority="51"
637   Name="List Table 6 Colorful Accent 5"/>
638  <w:LsdException Locked="false" Priority="52"
639   Name="List Table 7 Colorful Accent 5"/>
640  <w:LsdException Locked="false" Priority="46"
641   Name="List Table 1 Light Accent 6"/>
642  <w:LsdException Locked="false" Priority="47" Name="List Table 2 Accent 6"/>
643  <w:LsdException Locked="false" Priority="48" Name="List Table 3 Accent 6"/>
644  <w:LsdException Locked="false" Priority="49" Name="List Table 4 Accent 6"/>
645  <w:LsdException Locked="false" Priority="50" Name="List Table 5 Dark Accent 6"/>
646  <w:LsdException Locked="false" Priority="51"
647   Name="List Table 6 Colorful Accent 6"/>
648  <w:LsdException Locked="false" Priority="52"
649   Name="List Table 7 Colorful Accent 6"/>
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785        text-decoration:underline;
786        text-underline:single;}
787a:visited, span.MsoHyperlinkFollowed
788        {mso-style-noshow:yes;
789        mso-style-priority:99;
790        color:purple;
791        text-decoration:underline;
792        text-underline:single;}
793p.MsoDocumentMap, li.MsoDocumentMap, div.MsoDocumentMap
794        {mso-style-noshow:yes;
795        mso-style-priority:99;
796        mso-style-link:"Document Map Char";
797        margin:0in;
798        margin-bottom:.0001pt;
799        mso-pagination:widow-orphan;
800        font-size:8.0pt;
801        font-family:"Tahoma",sans-serif;
802        mso-fareast-font-family:"Times New Roman";
803        mso-fareast-theme-font:minor-fareast;}
804p
805        {mso-style-noshow:yes;
806        mso-style-priority:99;
807        mso-margin-top-alt:auto;
808        margin-right:0in;
809        mso-margin-bottom-alt:auto;
810        margin-left:0in;
811        mso-pagination:widow-orphan;
812        font-size:12.0pt;
813        font-family:"Times New Roman",serif;
814        mso-fareast-font-family:"Times New Roman";
815        mso-fareast-theme-font:minor-fareast;}
816pre
817        {mso-style-noshow:yes;
818        mso-style-priority:99;
819        mso-style-link:"HTML Preformatted Char";
820        margin:0in;
821        margin-bottom:.0001pt;
822        mso-pagination:widow-orphan;
823        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;
824        font-size:10.0pt;
825        font-family:"Courier New";
826        mso-fareast-font-family:"Times New Roman";}
827p.MsoAcetate, li.MsoAcetate, div.MsoAcetate
828        {mso-style-noshow:yes;
829        mso-style-priority:99;
830        mso-style-link:"Balloon Text Char";
831        margin:0in;
832        margin-bottom:.0001pt;
833        mso-pagination:widow-orphan;
834        font-size:8.0pt;
835        font-family:"Tahoma",sans-serif;
836        mso-fareast-font-family:"Times New Roman";
837        mso-fareast-theme-font:minor-fareast;}
838span.MsoPlaceholderText
839        {mso-style-noshow:yes;
840        mso-style-priority:99;
841        mso-style-unhide:no;
842        color:gray;}
843p.MsoNoSpacing, li.MsoNoSpacing, div.MsoNoSpacing
844        {mso-style-noshow:yes;
845        mso-style-priority:1;
846        mso-style-unhide:no;
847        mso-style-qformat:yes;
848        mso-style-parent:"";
849        margin:0in;
850        margin-bottom:.0001pt;
851        mso-pagination:widow-orphan;
852        font-size:12.0pt;
853        font-family:"Times New Roman",serif;
854        mso-fareast-font-family:"Times New Roman";
855        mso-fareast-theme-font:minor-fareast;}
856p.MsoListParagraph, li.MsoListParagraph, div.MsoListParagraph
857        {mso-style-noshow:yes;
858        mso-style-priority:34;
859        mso-style-unhide:no;
860        mso-style-qformat:yes;
861        margin-top:0in;
862        margin-right:0in;
863        margin-bottom:0in;
864        margin-left:.5in;
865        margin-bottom:.0001pt;
866        mso-add-space:auto;
867        mso-pagination:widow-orphan;
868        font-size:12.0pt;
869        font-family:"Times New Roman",serif;
870        mso-fareast-font-family:"Times New Roman";
871        mso-fareast-theme-font:minor-fareast;}
872p.MsoListParagraphCxSpFirst, li.MsoListParagraphCxSpFirst, div.MsoListParagraphCxSpFirst
873        {mso-style-noshow:yes;
874        mso-style-priority:34;
875        mso-style-unhide:no;
876        mso-style-qformat:yes;
877        mso-style-type:export-only;
878        margin-top:0in;
879        margin-right:0in;
880        margin-bottom:0in;
881        margin-left:.5in;
882        margin-bottom:.0001pt;
883        mso-add-space:auto;
884        mso-pagination:widow-orphan;
885        font-size:12.0pt;
886        font-family:"Times New Roman",serif;
887        mso-fareast-font-family:"Times New Roman";
888        mso-fareast-theme-font:minor-fareast;}
889p.MsoListParagraphCxSpMiddle, li.MsoListParagraphCxSpMiddle, div.MsoListParagraphCxSpMiddle
890        {mso-style-noshow:yes;
891        mso-style-priority:34;
892        mso-style-unhide:no;
893        mso-style-qformat:yes;
894        mso-style-type:export-only;
895        margin-top:0in;
896        margin-right:0in;
897        margin-bottom:0in;
898        margin-left:.5in;
899        margin-bottom:.0001pt;
900        mso-add-space:auto;
901        mso-pagination:widow-orphan;
902        font-size:12.0pt;
903        font-family:"Times New Roman",serif;
904        mso-fareast-font-family:"Times New Roman";
905        mso-fareast-theme-font:minor-fareast;}
906p.MsoListParagraphCxSpLast, li.MsoListParagraphCxSpLast, div.MsoListParagraphCxSpLast
907        {mso-style-noshow:yes;
908        mso-style-priority:34;
909        mso-style-unhide:no;
910        mso-style-qformat:yes;
911        mso-style-type:export-only;
912        margin-top:0in;
913        margin-right:0in;
914        margin-bottom:0in;
915        margin-left:.5in;
916        margin-bottom:.0001pt;
917        mso-add-space:auto;
918        mso-pagination:widow-orphan;
919        font-size:12.0pt;
920        font-family:"Times New Roman",serif;
921        mso-fareast-font-family:"Times New Roman";
922        mso-fareast-theme-font:minor-fareast;}
923span.MsoIntenseReference
924        {mso-style-priority:32;
925        mso-style-unhide:no;
926        mso-style-qformat:yes;
927        font-variant:small-caps;
928        color:#ED7D31;
929        mso-themecolor:accent2;
930        letter-spacing:.25pt;
931        font-weight:bold;
932        text-decoration:underline;
933        text-underline:single;}
934span.Heading1Char
935        {mso-style-name:"Heading 1 Char";
936        mso-style-priority:9;
937        mso-style-unhide:no;
938        mso-style-locked:yes;
939        mso-style-link:"Heading 1";
940        mso-ansi-font-size:24.0pt;
941        mso-bidi-font-size:24.0pt;
942        font-family:"Times New Roman",serif;
943        mso-ascii-font-family:"Times New Roman";
944        mso-fareast-font-family:"Times New Roman";
945        mso-fareast-theme-font:minor-fareast;
946        mso-hansi-font-family:"Times New Roman";
947        mso-bidi-font-family:"Times New Roman";
948        mso-font-kerning:18.0pt;
949        font-weight:bold;}
950span.Heading2Char
951        {mso-style-name:"Heading 2 Char";
952        mso-style-noshow:yes;
953        mso-style-priority:9;
954        mso-style-unhide:no;
955        mso-style-locked:yes;
956        mso-style-link:"Heading 2";
957        mso-ansi-font-size:18.0pt;
958        mso-bidi-font-size:18.0pt;
959        font-family:"Times New Roman",serif;
960        mso-ascii-font-family:"Times New Roman";
961        mso-fareast-font-family:"Times New Roman";
962        mso-fareast-theme-font:minor-fareast;
963        mso-hansi-font-family:"Times New Roman";
964        mso-bidi-font-family:"Times New Roman";
965        font-weight:bold;}
966span.Heading3Char
967        {mso-style-name:"Heading 3 Char";
968        mso-style-noshow:yes;
969        mso-style-priority:9;
970        mso-style-unhide:no;
971        mso-style-locked:yes;
972        mso-style-link:"Heading 3";
973        mso-ansi-font-size:13.5pt;
974        mso-bidi-font-size:13.5pt;
975        font-family:"Times New Roman",serif;
976        mso-ascii-font-family:"Times New Roman";
977        mso-fareast-font-family:"Times New Roman";
978        mso-fareast-theme-font:minor-fareast;
979        mso-hansi-font-family:"Times New Roman";
980        mso-bidi-font-family:"Times New Roman";
981        font-weight:bold;}
982span.Heading4Char
983        {mso-style-name:"Heading 4 Char";
984        mso-style-noshow:yes;
985        mso-style-priority:9;
986        mso-style-unhide:no;
987        mso-style-locked:yes;
988        mso-style-link:"Heading 4";
989        mso-ansi-font-size:13.0pt;
990        mso-bidi-font-size:13.0pt;
991        font-family:"Calibri Light",sans-serif;
992        mso-ascii-font-family:"Calibri Light";
993        mso-ascii-theme-font:major-latin;
994        mso-fareast-font-family:"Times New Roman";
995        mso-fareast-theme-font:major-fareast;
996        mso-hansi-font-family:"Calibri Light";
997        mso-hansi-theme-font:major-latin;
998        mso-bidi-font-family:"Times New Roman";
999        mso-bidi-theme-font:major-bidi;
1000        color:#5B9BD5;
1001        mso-themecolor:accent1;
1002        font-weight:bold;
1003        font-style:italic;}
1004span.Heading5Char
1005        {mso-style-name:"Heading 5 Char";
1006        mso-style-noshow:yes;
1007        mso-style-priority:9;
1008        mso-style-unhide:no;
1009        mso-style-locked:yes;
1010        mso-style-link:"Heading 5";
1011        mso-ansi-font-size:12.0pt;
1012        mso-bidi-font-size:12.0pt;
1013        font-family:"Times New Roman",serif;
1014        mso-ascii-font-family:"Times New Roman";
1015        mso-fareast-font-family:"Times New Roman";
1016        mso-fareast-theme-font:minor-fareast;
1017        mso-hansi-font-family:"Times New Roman";
1018        mso-bidi-font-family:"Times New Roman";
1019        color:#4F4FFF;
1020        font-weight:bold;}
1021span.HTMLPreformattedChar
1022        {mso-style-name:"HTML Preformatted Char";
1023        mso-style-noshow:yes;
1024        mso-style-priority:99;
1025        mso-style-unhide:no;
1026        mso-style-locked:yes;
1027        mso-style-link:"HTML Preformatted";
1028        mso-ansi-font-size:10.0pt;
1029        mso-bidi-font-size:10.0pt;
1030        font-family:"Courier New";
1031        mso-ascii-font-family:"Courier New";
1032        mso-fareast-font-family:"Times New Roman";
1033        mso-hansi-font-family:"Courier New";
1034        mso-bidi-font-family:"Courier New";}
1035p.msonormal0, li.msonormal0, div.msonormal0
1036        {mso-style-name:msonormal;
1037        mso-style-noshow:yes;
1038        mso-style-priority:99;
1039        mso-style-unhide:no;
1040        mso-margin-top-alt:auto;
1041        margin-right:0in;
1042        mso-margin-bottom-alt:auto;
1043        margin-left:0in;
1044        mso-pagination:widow-orphan;
1045        font-size:12.0pt;
1046        font-family:"Times New Roman",serif;
1047        mso-fareast-font-family:"Times New Roman";
1048        mso-fareast-theme-font:minor-fareast;}
1049span.DocumentMapChar
1050        {mso-style-name:"Document Map Char";
1051        mso-style-noshow:yes;
1052        mso-style-priority:99;
1053        mso-style-unhide:no;
1054        mso-style-locked:yes;
1055        mso-style-link:"Document Map";
1056        mso-ansi-font-size:8.0pt;
1057        mso-bidi-font-size:8.0pt;
1058        font-family:"Tahoma",sans-serif;
1059        mso-ascii-font-family:Tahoma;
1060        mso-fareast-font-family:"Times New Roman";
1061        mso-fareast-theme-font:minor-fareast;
1062        mso-hansi-font-family:Tahoma;
1063        mso-bidi-font-family:Tahoma;}
1064span.BalloonTextChar
1065        {mso-style-name:"Balloon Text Char";
1066        mso-style-noshow:yes;
1067        mso-style-priority:99;
1068        mso-style-unhide:no;
1069        mso-style-locked:yes;
1070        mso-style-link:"Balloon Text";
1071        mso-ansi-font-size:8.0pt;
1072        mso-bidi-font-size:8.0pt;
1073        font-family:"Tahoma",sans-serif;
1074        mso-ascii-font-family:Tahoma;
1075        mso-fareast-font-family:"Times New Roman";
1076        mso-fareast-theme-font:minor-fareast;
1077        mso-hansi-font-family:Tahoma;
1078        mso-bidi-font-family:Tahoma;}
1079span.GSAS-IItextChar
1080        {mso-style-name:"GSAS-II text Char";
1081        mso-style-unhide:no;
1082        mso-style-locked:yes;
1083        mso-style-link:"GSAS-II text";
1084        mso-ansi-font-size:12.0pt;
1085        mso-bidi-font-size:12.0pt;
1086        font-family:"Times New Roman",serif;
1087        mso-ascii-font-family:"Times New Roman";
1088        mso-fareast-font-family:"Times New Roman";
1089        mso-fareast-theme-font:minor-fareast;
1090        mso-hansi-font-family:"Times New Roman";
1091        mso-bidi-font-family:Calibri;
1092        mso-bidi-theme-font:minor-latin;
1093        font-weight:bold;
1094        mso-bidi-font-weight:normal;}
1095p.GSAS-IItext, li.GSAS-IItext, div.GSAS-IItext
1096        {mso-style-name:"GSAS-II text";
1097        mso-style-noshow:yes;
1098        mso-style-priority:99;
1099        mso-style-unhide:no;
1100        mso-style-link:"GSAS-II text Char";
1101        margin:0in;
1102        margin-bottom:.0001pt;
1103        mso-pagination:widow-orphan;
1104        font-size:12.0pt;
1105        font-family:"Calibri",sans-serif;
1106        mso-ascii-font-family:Calibri;
1107        mso-ascii-theme-font:minor-latin;
1108        mso-fareast-font-family:"Times New Roman";
1109        mso-fareast-theme-font:minor-fareast;
1110        mso-hansi-font-family:Calibri;
1111        mso-hansi-theme-font:minor-latin;
1112        mso-bidi-font-family:Calibri;
1113        mso-bidi-theme-font:minor-latin;
1114        font-weight:bold;
1115        mso-bidi-font-weight:normal;}
1116span.SpellE
1117        {mso-style-name:"";
1118        mso-spl-e:yes;}
1119span.GramE
1120        {mso-style-name:"";
1121        mso-gram-e:yes;}
1122.MsoChpDefault
1123        {mso-style-type:export-only;
1124        mso-default-props:yes;
1125        font-size:10.0pt;
1126        mso-ansi-font-size:10.0pt;
1127        mso-bidi-font-size:10.0pt;
1128        font-family:"Calibri",sans-serif;
1129        mso-ascii-font-family:Calibri;
1130        mso-ascii-theme-font:minor-latin;
1131        mso-fareast-font-family:Calibri;
1132        mso-fareast-theme-font:minor-latin;
1133        mso-hansi-font-family:Calibri;
1134        mso-hansi-theme-font:minor-latin;
1135        mso-bidi-font-family:"Times New Roman";
1136        mso-bidi-theme-font:minor-bidi;}
1137@page WordSection1
1138        {size:8.5in 11.0in;
1139        margin:1.0in 1.0in 1.0in 1.0in;
1140        mso-header-margin:.5in;
1141        mso-footer-margin:.5in;
1142        mso-paper-source:0;}
1143div.WordSection1
1144        {page:WordSection1;}
1145 /* List Definitions */
1146 @list l0
1147        {mso-list-id:202911215;
1148        mso-list-type:hybrid;
1149        mso-list-template-ids:-373133466 -1909277668 67698713 67698715 67698703 67698713 67698715 67698703 67698713 67698715;}
1150@list l0:level1
1151        {mso-level-tab-stop:none;
1152        mso-level-number-position:left;
1153        text-indent:-.25in;}
1154@list l0:level2
1155        {mso-level-number-format:alpha-lower;
1156        mso-level-tab-stop:none;
1157        mso-level-number-position:left;
1158        text-indent:-.25in;}
1159@list l0:level3
1160        {mso-level-number-format:roman-lower;
1161        mso-level-tab-stop:none;
1162        mso-level-number-position:right;
1163        text-indent:-9.0pt;}
1164@list l0:level4
1165        {mso-level-tab-stop:none;
1166        mso-level-number-position:left;
1167        text-indent:-.25in;}
1168@list l0:level5
1169        {mso-level-number-format:alpha-lower;
1170        mso-level-tab-stop:none;
1171        mso-level-number-position:left;
1172        text-indent:-.25in;}
1173@list l0:level6
1174        {mso-level-number-format:roman-lower;
1175        mso-level-tab-stop:none;
1176        mso-level-number-position:right;
1177        text-indent:-9.0pt;}
1178@list l0:level7
1179        {mso-level-tab-stop:none;
1180        mso-level-number-position:left;
1181        text-indent:-.25in;}
1182@list l0:level8
1183        {mso-level-number-format:alpha-lower;
1184        mso-level-tab-stop:none;
1185        mso-level-number-position:left;
1186        text-indent:-.25in;}
1187@list l0:level9
1188        {mso-level-number-format:roman-lower;
1189        mso-level-tab-stop:none;
1190        mso-level-number-position:right;
1191        text-indent:-9.0pt;}
1192@list l1
1193        {mso-list-id:479426291;
1194        mso-list-type:hybrid;
1195        mso-list-template-ids:-161832190 67698703 67698713 67698715 67698703 67698713 67698715 67698703 67698713 67698715;}
1196@list l1:level1
1197        {mso-level-tab-stop:none;
1198        mso-level-number-position:left;
1199        text-indent:-.25in;}
1200@list l1:level2
1201        {mso-level-number-format:alpha-lower;
1202        mso-level-tab-stop:none;
1203        mso-level-number-position:left;
1204        text-indent:-.25in;}
1205@list l1:level3
1206        {mso-level-number-format:roman-lower;
1207        mso-level-tab-stop:none;
1208        mso-level-number-position:right;
1209        text-indent:-9.0pt;}
1210@list l1:level4
1211        {mso-level-tab-stop:none;
1212        mso-level-number-position:left;
1213        text-indent:-.25in;}
1214@list l1:level5
1215        {mso-level-number-format:alpha-lower;
1216        mso-level-tab-stop:none;
1217        mso-level-number-position:left;
1218        text-indent:-.25in;}
1219@list l1:level6
1220        {mso-level-number-format:roman-lower;
1221        mso-level-tab-stop:none;
1222        mso-level-number-position:right;
1223        text-indent:-9.0pt;}
1224@list l1:level7
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1273</head>
1274
1275<body lang=EN-US link=blue vlink=purple style='tab-interval:.5in'>
1276
1277<div class=WordSection1>
1278
1279<h1>Magnetic Structures in GSAS-II - Tutorial III</h1>
1280
1281<P><BL>
1282  <LI>Exercise files are found <A href="./data/" target="_blank">here</a>
1283</BL></P><P></P>
1284
1285  <h2>Introduction</h2>
1286
1287<p class=MsoNormal>In this tutorials, we continue showing how GSAS-II makes use
1288of the Bilbao crystallographic server (<a href="http://www.cryst.ehu.es/">www.cryst.ehu.es/</a>)
1289<i style='mso-bidi-font-style:normal'>Magnetic Symmetry and Applications</i>
1290routine k-SUBGROUPSMAG (<a
1291href="http://iopscience.iop.org/0953-8984/28/28/286001"><span style='font-size:
129210.0pt;font-family:"Arial",sans-serif'>Perez-Mato, JM; <span class=SpellE>Gallego</span>,
1293SV; <span class=SpellE>Elcoro</span>, L; <span class=SpellE>Tasci</span>, E and
1294<span class=SpellE>Aroyo</span>, MI, <i>J. of Phys.: <span class=SpellE>Condens</span>
1295Matter</i> (2016), <b>28</b>:28601</span></a>) while determining a magnetic
1296crystal structure with a non-zero propagation vector. If you have not done so
1297already, you may wish to do the Simple Magnetic Structures tutorial first as it
1298contains some background information that will not be covered here. It is also
1299helpful to do parts I and II of the series of Magnetic Structures tutorials. To
1300make this work, your computer must have an internet connection for GSAS-II to
1301access this site. (We will supply the project file that results after
1302k-SUBGROUPSMAG is called in case you lack internet access).</p>
1303
1304<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shapetype
1305 id="_x0000_t75" coordsize="21600,21600" o:spt="75" o:preferrelative="t"
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1325 style='width:359.25pt;height:369pt;visibility:visible;mso-wrap-style:square'>
1326 <v:imagedata src="Magnetic-III_files/image001.png" o:title=""/>
1327</v:shape><![endif]--><![if !vml]><img border=0 width=479 height=492
1328src="Magnetic-III_files/image002.gif" v:shapes="Picture_x0020_4"><![endif]></span></p>
1329
1330<p class=MsoNormal>In this example, we will determine the magnetic structure
1331for Ba<sub>6</sub>Co<sub>6</sub>ClO<sub>15.5</sub> from neutron data taken on
1332the D1b diffractometer (ILL, Grenoble, France) at 1.4K and &#955;=2.394 Å and
1333is based on Example 12.2 in the Jana2006 Cookbook (<span class=SpellE>Dušek</span>,
1334et al., 2017).<span style='mso-spacerun:yes'>  </span>Its magnetic structure
1335was originally determined by <span class=SpellE>Mentré</span>, et al. (<span
1336class=SpellE>Mentré</span>, O., Kauffmann, M., <span class=SpellE>Ehora</span>,
1337G., <span class=SpellE>Daviero-Minaud</span>, S., Abraham F. &amp; <span
1338class=SpellE>Roussel</span>, P. (2008). <i>Solid State Sciences </i><b>10</b>,
1339471-475). The chemical structure is P <!--[if gte msEquation 12]><m:oMath><m:acc><m:accPr><m:chr
1340    m:val="&#773;"/><span style='font-family:"Cambria Math",serif;mso-ascii-font-family:
1341   "Cambria Math";mso-hansi-font-family:"Cambria Math";font-style:italic;
1342   mso-bidi-font-style:normal'><m:ctrlPr></m:ctrlPr></span></m:accPr><m:e><i
1343   style='mso-bidi-font-style:normal'><span style='font-family:"Cambria Math",serif'><m:r>6</m:r></span></i></m:e></m:acc></m:oMath><![endif]--><![if !msEquation]><span
1344style='font-size:12.0pt;font-family:"Times New Roman",serif;mso-fareast-font-family:
1345"Times New Roman";mso-fareast-theme-font:minor-fareast;position:relative;
1346top:3.0pt;mso-text-raise:-3.0pt;mso-ansi-language:EN-US;mso-fareast-language:
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1348 type="#_x0000_t75" style='width:6.75pt;height:14.25pt'>
1349 <v:imagedata src="Magnetic-III_files/image006.png" o:title="" chromakey="white"/>
1350</v:shape><![endif]--><![if !vml]><img width=9 height=19
1351src="Magnetic-III_files/image008.gif" v:shapes="_x0000_i1025"><![endif]></span><![endif]>m2
1352with a= 5.64870 Å and c= 14.46580Å. From the structure drawing above, you can
1353see a tetrameric string of face sharing CoO<sub>6</sub> <span class=SpellE>octahedra</span>
1354and a separate CoO<sub>4</sub> tetrahedron with one disordered oxygen position
1355and it appears to order <span class=SpellE>antiferromagnetically</span> at low
1356temperature. Of interest is whether both tetrahedral and octahedral Co atoms
1357carry magnetic moments and how the moments are arranged. As we will see, in
1358this case the magnetic space group is a subgroup of the parent chemical one
1359after a doubling of the c-axis. We will use k-SUBGROUPSMAG to help sort this
1360out.</p>
1361
1362<p class=MsoNormal><o:p>&nbsp;</o:p></p>
1363
1364<p class=MsoNormal>If you have not done so already, start GSAS-II (make sure
1365about the internet connection!).</p>
1366
1367<h3>Step 1. Read in the data file</h3>
1368
1369<p class=MsoListParagraphCxSpFirst style='text-indent:-.25in;mso-list:l1 level1 lfo2'><![if !supportLists]><span
1370style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span
1371style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Use
1372the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1373mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1374minor-latin'>Import/Powder Data/from TOPAS <span class=SpellE>xye</span> or
1375Fit2D chi file</span></b> menu item to read the data file into the current
1376GSAS-II project. Because you used <span style='mso-fareast-font-family:Calibri;
1377mso-fareast-theme-font:minor-latin'>the </span><b style='mso-bidi-font-weight:
1378normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1379minor-latin;mso-fareast-font-family:Calibri;mso-fareast-theme-font:minor-latin;
1380mso-hansi-theme-font:minor-latin'>Help/Download tutorial</span></b><span
1381style='mso-fareast-font-family:Calibri;mso-fareast-theme-font:minor-latin'>
1382menu entry to open this page and downloaded the exercise files (recommended),
1383then the </span><b style='mso-bidi-font-weight:normal'><span style='font-family:
1384"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-fareast-font-family:
1385Calibri;mso-fareast-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Magnetic-III/data/...</span></b><span
1386style='mso-fareast-font-family:Calibri;mso-fareast-theme-font:minor-latin'>
1387entry will bring you to the location where the files have been downloaded. (It
1388is also possible to download them manually from <a
1389href="https://subversion.xray.aps.anl.gov/pyGSAS/Tutorials/Magnetic-III/data/">https://subversion.xray.aps.anl.gov/pyGSAS/Tutorials/Magnetic-III/data/</a>.
1390In this case you will need to navigate to the download location manually.)<br>
1391For this tutorial the extension on the data file is the expected one, so it
1392should be immediately visible.</span></p>
1393
1394<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l1 level1 lfo2'><![if !supportLists]><span
1395style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>2.<span
1396style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Select
1397the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1398mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1399minor-latin'>Ba6Co6.xye</span></b><span style='font-family:"Calibri",sans-serif;
1400mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1401minor-latin'> data</span> file in the first dialog and press <b
1402style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1403mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1404minor-latin'>Open</span></b>. There will be a Dialog box asking <span
1405class=GramE><b style='mso-bidi-font-weight:normal'><span style='font-family:
1406"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
1407minor-latin;mso-bidi-theme-font:minor-latin'>Is</span></b></span><b
1408style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1409mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1410minor-latin'> this the file you want?</span></b> Press <span class=GramE><b
1411style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1412mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1413minor-latin'>Yes</span></b></span> button to proceed.</p>
1414
1415<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l1 level1 lfo2'><![if !supportLists]><span
1416style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>3.<span
1417style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Since
1418this data file does not define an instrument parameter file, a file dialog will
1419appear for you to select the correct instrument parameter file. Select <b
1420style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1421mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1422minor-latin'>D1B.PRM</span></b>; you may have to change the file type in the
1423file selection Dialog box to <b style='mso-bidi-font-weight:normal'><span
1424style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1425mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>GSAS <span
1426class=SpellE>iparm</span> file</span></b> to see it. At this point the <b
1427style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1428mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1429minor-latin'>GSAS-II data tree</span></b> window will have several entries</p>
1430
1431<p class=MsoListParagraphCxSpLast><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1432 id="Picture_x0020_5" o:spid="_x0000_i1051" type="#_x0000_t75" style='width:324pt;
1433 height:199.5pt;visibility:visible;mso-wrap-style:square'>
1434 <v:imagedata src="Magnetic-III_files/image003.png" o:title=""/>
1435</v:shape><![endif]--><![if !vml]><img border=0 width=432 height=266
1436src="Magnetic-III_files/image010.gif" v:shapes="Picture_x0020_5"><![endif]></span></p>
1437
1438<p class=MsoNormal style='margin-left:.5in'><span class=GramE>and</span> the
1439plot window will show the powder pattern</p>
1440
1441<p class=MsoNormal style='margin-left:.5in'><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1442 id="Picture_x0020_6" o:spid="_x0000_i1050" type="#_x0000_t75" style='width:324.75pt;
1443 height:335.25pt;visibility:visible;mso-wrap-style:square'>
1444 <v:imagedata src="Magnetic-III_files/image005.png" o:title=""/>
1445</v:shape><![endif]--><![if !vml]><img border=0 width=433 height=447
1446src="Magnetic-III_files/image012.gif" v:shapes="Picture_x0020_6"><![endif]></span></p>
1447
1448<p class=MsoNormal style='margin-left:.5in'>We will use the default limits.</p>
1449
1450<h3>Step 2. Read in the chemical structure for Ba<sub>6</sub>Co<sub>6</sub>ClO<sub>16</sub></h3>
1451
1452<p class=MsoListParagraphCxSpFirst style='text-indent:-.25in;mso-list:l0 level1 lfo4'><![if !supportLists]><span
1453style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span
1454style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Use
1455the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1456mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1457minor-latin'>Import/Phase/from CIF file</span></b> menu item to read the phase
1458information for Ba<sub>6</sub>Co<sub>6</sub>ClO<sub>15.5</sub> into the current
1459GSAS-II project. The file you want is <b style='mso-bidi-font-weight:normal'><span
1460style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1461mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Ba6Co6.cif</span></b>
1462and should be in your current directory. Other submenu items can read phase
1463information in other formats.<span style='mso-spacerun:yes'>  </span></p>
1464
1465<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l0 level1 lfo4'><![if !supportLists]><span
1466style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>2.<span
1467style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Select
1468the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1469mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1470minor-latin'>Ba6Co6.cif </span></b><span style='font-family:"Calibri",sans-serif;
1471mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1472minor-latin'>data</span> file in the first dialog and press <b
1473style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1474mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1475minor-latin'>Open</span></b>. There will be a Dialog box asking <span
1476class=GramE><b style='mso-bidi-font-weight:normal'><span style='font-family:
1477"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
1478minor-latin;mso-bidi-theme-font:minor-latin'>Is</span></b></span><b
1479style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1480mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1481minor-latin'> this the file you want?</span></b> Press <span class=GramE><b
1482style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1483mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1484minor-latin'>Yes</span></b></span> button to proceed. You will get the
1485opportunity to change the phase name next (I changed it to <b style='mso-bidi-font-weight:
1486normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1487minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Ba6Co6</span></b>);
1488press <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'>OK</span></b> to continue.</p>
1491
1492<p class=MsoListParagraphCxSpLast>Next is the histogram selection window; this
1493connects the phase to the data so it can be used in subsequent calculations.<span
1494style='mso-no-proof:yes'> </span>Select the histogram (or press <b
1495style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1496mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1497minor-latin'>Set All</span></b>) and press <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'>OK</span></b>.
1500The General tab for the phase is shown next<br>
1501<span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_7"
1502 o:spid="_x0000_i1049" type="#_x0000_t75" style='width:322.5pt;height:176.25pt;
1503 visibility:visible;mso-wrap-style:square'>
1504 <v:imagedata src="Magnetic-III_files/image007.png" o:title=""/>
1505</v:shape><![endif]--><![if !vml]><img border=0 width=430 height=235
1506src="Magnetic-III_files/image014.gif" v:shapes="Picture_x0020_7"><![endif]></span></p>
1507
1508<h3>Step 3. Check powder pattern indexing</h3>
1509
1510<p class=MsoNormal>Here the objective is to determine how the reflection
1511positions generated from the chemical (“nuclear”) crystal structure lattice
1512match up with the peaks observed for this antiferromagnet. Select <b
1513style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1514mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1515minor-latin'>Unit Cells List</span></b> from the tree entries under the
1516histogram (begins with PWDR); the Indexing controls will be shown<br>
1517<span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_8"
1518 o:spid="_x0000_i1048" type="#_x0000_t75" style='width:359.25pt;height:121.5pt;
1519 visibility:visible;mso-wrap-style:square'>
1520 <v:imagedata src="Magnetic-III_files/image009.png" o:title=""/>
1521</v:shape><![endif]--><![if !vml]><img border=0 width=479 height=162
1522src="Magnetic-III_files/image016.gif" v:shapes="Picture_x0020_8"><![endif]></span></p>
1523
1524<p class=MsoNormal>This can use lattice parameters &amp; space groups to
1525generate expected reflection positions to check against the peaks in the powder
1526pattern. One could then enter <span class=SpellE>Bravais</span> lattice, choose
1527space group &amp; enter lattice parameters by hand, but the easy way is to use
1528the chemical lattice directly. Do <b style='mso-bidi-font-weight:normal'><span
1529style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1530mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Cell
1531Index/Refine/Load Cell</span></b> from the menu; a Phase selection box will
1532appear with only one choice (<b style='mso-bidi-font-weight:normal'><span
1533style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1534mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Ba6Co6</span></b>).
1535This was taken from the Phases present in this project; there could be more
1536than one depending on what you loaded/created earlier. The <b style='mso-bidi-font-weight:
1537normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1538minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Import</span></b>
1539menu item allows you to get lattice information from any one of the other phase
1540containing files known to GSAS-II. Press <b style='mso-bidi-font-weight:normal'><span
1541style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1542mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>OK</span></b>
1543and the Indexing controls will be change<br>
1544<span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_9"
1545 o:spid="_x0000_i1047" type="#_x0000_t75" style='width:357.75pt;height:114pt;
1546 visibility:visible;mso-wrap-style:square'>
1547 <v:imagedata src="Magnetic-III_files/image011.png" o:title=""/>
1548</v:shape><![endif]--><![if !vml]><img border=0 width=477 height=152
1549src="Magnetic-III_files/image018.gif" v:shapes="Picture_x0020_9"><![endif]></span></p>
1550
1551<p class=MsoNormal><span class=GramE>showing</span> the lattice constants for
1552Ba<sub>6</sub>Co<sub>6</sub>ClO<sub>15.5</sub> you had obtained from the <span
1553class=SpellE>cif</span> file and the powder pattern will change showing the
1554lines for P <!--[if gte msEquation 12]><m:oMath><m:acc><m:accPr><m:chr m:val="&#773;"/><span
1555   style='font-family:"Cambria Math",serif;mso-ascii-font-family:"Cambria Math";
1556   mso-hansi-font-family:"Cambria Math";font-style:italic;mso-bidi-font-style:
1557   normal'><m:ctrlPr></m:ctrlPr></span></m:accPr><m:e><i style='mso-bidi-font-style:
1558   normal'><span style='font-family:"Cambria Math",serif'><m:r>6</m:r></span></i></m:e></m:acc></m:oMath><![endif]--><![if !msEquation]><span
1559style='font-size:12.0pt;font-family:"Times New Roman",serif;mso-fareast-font-family:
1560"Times New Roman";mso-fareast-theme-font:minor-fareast;position:relative;
1561top:3.0pt;mso-text-raise:-3.0pt;mso-ansi-language:EN-US;mso-fareast-language:
1562EN-US;mso-bidi-language:AR-SA'><!--[if gte vml 1]><v:shape id="_x0000_i1025"
1563 type="#_x0000_t75" style='width:6.75pt;height:14.25pt'>
1564 <v:imagedata src="Magnetic-III_files/image006.png" o:title="" chromakey="white"/>
1565</v:shape><![endif]--><![if !vml]><img width=9 height=19
1566src="Magnetic-III_files/image008.gif" v:shapes="_x0000_i1025"><![endif]></span><![endif]>m2
1567and those lattice parameters. </p>
1568
1569<p class=MsoNormal><b style='mso-bidi-font-weight:normal'><span
1570style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1571mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin;mso-no-proof:
1572yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_10" o:spid="_x0000_i1046"
1573 type="#_x0000_t75" style='width:354.75pt;height:366pt;visibility:visible;
1574 mso-wrap-style:square'>
1575 <v:imagedata src="Magnetic-III_files/image013.png" o:title=""/>
1576</v:shape><![endif]--><![if !vml]><img border=0 width=473 height=488
1577src="Magnetic-III_files/image020.gif" v:shapes="Picture_x0020_10"><![endif]></span></b></p>
1578
1579<p class=MsoNormal>I’ve expanded &amp; shifted the plot slightly to see that a
1580number of peaks are not indexed by this space group (NB: P <!--[if gte msEquation 12]><m:oMath><m:acc><m:accPr><m:chr
1581    m:val="&#773;"/><span style='font-family:"Cambria Math",serif;mso-ascii-font-family:
1582   "Cambria Math";mso-hansi-font-family:"Cambria Math";font-style:italic;
1583   mso-bidi-font-style:normal'><m:ctrlPr></m:ctrlPr></span></m:accPr><m:e><i
1584   style='mso-bidi-font-style:normal'><span style='font-family:"Cambria Math",serif'><m:r>6</m:r></span></i></m:e></m:acc></m:oMath><![endif]--><![if !msEquation]><span
1585style='font-size:12.0pt;font-family:"Times New Roman",serif;mso-fareast-font-family:
1586"Times New Roman";mso-fareast-theme-font:minor-fareast;position:relative;
1587top:3.0pt;mso-text-raise:-3.0pt;mso-ansi-language:EN-US;mso-fareast-language:
1588EN-US;mso-bidi-language:AR-SA'><!--[if gte vml 1]><v:shape id="_x0000_i1025"
1589 type="#_x0000_t75" style='width:6.75pt;height:14.25pt'>
1590 <v:imagedata src="Magnetic-III_files/image006.png" o:title="" chromakey="white"/>
1591</v:shape><![endif]--><![if !vml]><img width=9 height=19
1592src="Magnetic-III_files/image008.gif" v:shapes="_x0000_i1025"><![endif]></span><![endif]>m2
1593lacks space group extinctions so there is no need to change it as in previous
1594tutorials) and lattice. Antiferromagnetic ordering may force an increase in the
1595unit cell dimensions (usually a doubling or tripling of one or more cell
1596dimensions) or by removing a space group centering. The effect on reciprocal
1597space of this is the appearance of extra reflections at positions that are half
1598(or third) way between those expected from the parent lattice; they are
1599described by a “propagation vector” (<span class=SpellE>kx<span class=GramE>,ky,kz</span></span>)
1600consisting of fractions (1/2, 1/3, etc.). To explore this possibility here, we
1601need to try doubling either a- or c-axis and see the effect on the powder
1602pattern indexing. To try a-axis doubling add “<b style='mso-bidi-font-weight:
1603normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1604minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>*2</span></b>”
1605to the end of the a-axis value; it will quickly change to</p>
1606
1607<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1608 id="Picture_x0020_11" o:spid="_x0000_i1045" type="#_x0000_t75" style='width:357pt;
1609 height:114pt;visibility:visible;mso-wrap-style:square'>
1610 <v:imagedata src="Magnetic-III_files/image015.png" o:title=""/>
1611</v:shape><![endif]--><![if !vml]><img border=0 width=476 height=152
1612src="Magnetic-III_files/image022.gif" v:shapes="Picture_x0020_11"><![endif]></span></p>
1613
1614<p class=MsoNormal>Notice that the a-axis (11.2974) is now twice the original
1615value (5.6487) and the plot shows the new indexing</p>
1616
1617<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1618 id="_x0000_i1044" type="#_x0000_t75" style='width:356.25pt;height:366.75pt;
1619 visibility:visible;mso-wrap-style:square'>
1620 <v:imagedata src="Magnetic-III_files/image017.png" o:title=""/>
1621</v:shape><![endif]--><![if !vml]><img border=0 width=475 height=489
1622src="Magnetic-III_files/image024.gif" v:shapes="_x0000_i1044"><![endif]></span></p>
1623
1624<p class=MsoNormal>Clearly that did not index all the observed peaks, so we
1625want to try doubling the c-axis next. First add “<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'>/2</span></b>”
1628to the end of the a-axis value; it will quickly change back to the old value
1629(and redraw the plot). Then add “<b style='mso-bidi-font-weight:normal'><span
1630style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1631mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>*2</span></b>”
1632to the end of the c-axis value; it will change to 28.9316 and the plot shows</p>
1633
1634<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1635 id="Picture_x0020_13" o:spid="_x0000_i1043" type="#_x0000_t75" style='width:5in;
1636 height:369.75pt;visibility:visible;mso-wrap-style:square'>
1637 <v:imagedata src="Magnetic-III_files/image019.png" o:title=""/>
1638</v:shape><![endif]--><![if !vml]><img border=0 width=480 height=493
1639src="Magnetic-III_files/image026.gif" v:shapes="Picture_x0020_13"><![endif]></span></p>
1640
1641<p class=MsoNormal>In this case every powder peak is indexed so a doubling of
1642the c-axis is required and thus the propagation vector is (0<span class=GramE>,0,1</span>/2);
1643just the reciprocal of the required axis operation. Add a<span
1644style='mso-spacerun:yes'>  </span>“<b style='mso-bidi-font-weight:normal'><span
1645style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1646mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>/2</span></b>”
1647to the c-axis entry or else redo the <b style='mso-bidi-font-weight:normal'><span
1648style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1649mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Load cell</span></b>
1650operation, because the next step requires the correct chemical cell and space
1651group to be entered here (<b style='mso-bidi-font-weight:normal'><span
1652style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1653mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>VERY
1654IMPORTANT!</span></b>)</p>
1655
1656<h3>Step 4. Run k-SUBGROUPSMAG</h3>
1657
1658<p class=MsoNormal>In this next step, you will be accessing the Bilbao
1659crystallographic server so you must be connected to the internet. In the Cell
1660Index/Refine menu select <b style='mso-bidi-font-weight:normal'><span
1661style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1662mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Run
1663k-SUBGROUPSMAG</span></b>; a small popup dialog will appear</p>
1664
1665<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1666 id="Picture_x0020_32" o:spid="_x0000_i1042" type="#_x0000_t75" style='width:207.75pt;
1667 height:225.75pt;visibility:visible;mso-wrap-style:square'>
1668 <v:imagedata src="Magnetic-III_files/image030.png" o:title=""/>
1669</v:shape><![endif]--><![if !vml]><img border=0 width=277 height=301
1670src="Magnetic-III_files/image032.gif" v:shapes="Picture_x0020_32"><![endif]></span></p>
1671
1672<p class=MsoNormal>These are the controls for running the Bilbao routine. The
1673space group (P <!--[if gte msEquation 12]><m:oMath><m:acc><m:accPr><m:chr m:val="&#773;"/><span
1674   style='font-family:"Cambria Math",serif;mso-ascii-font-family:"Cambria Math";
1675   mso-hansi-font-family:"Cambria Math";font-style:italic;mso-bidi-font-style:
1676   normal'><m:ctrlPr></m:ctrlPr></span></m:accPr><m:e><i style='mso-bidi-font-style:
1677   normal'><span style='font-family:"Cambria Math",serif'><m:r>6</m:r></span></i></m:e></m:acc></m:oMath><![endif]--><![if !msEquation]><span
1678style='font-size:12.0pt;font-family:"Times New Roman",serif;mso-fareast-font-family:
1679"Times New Roman";mso-fareast-theme-font:minor-fareast;position:relative;
1680top:3.0pt;mso-text-raise:-3.0pt;mso-ansi-language:EN-US;mso-fareast-language:
1681EN-US;mso-bidi-language:AR-SA'><!--[if gte vml 1]><v:shape id="_x0000_i1025"
1682 type="#_x0000_t75" style='width:6.75pt;height:14.25pt'>
1683 <v:imagedata src="Magnetic-III_files/image006.png" o:title="" chromakey="white"/>
1684</v:shape><![endif]--><![if !vml]><img width=9 height=19
1685src="Magnetic-III_files/image008.gif" v:shapes="_x0000_i1025"><![endif]></span><![endif]>m2)
1686is taken from the Space Group entry on the Unit Cells window. Since we just
1687discovered the propagation vector is (0<span class=GramE>,0,1</span>/2) change <b
1688style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1689mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1690minor-latin'>kz1</span></b> to <b style='mso-bidi-font-weight:normal'><span
1691style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1692mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>œ</span></b>.
1693The available selections were determined by surveying the known magnetic
1694crystal structures given in the Bilbao Magnetic Structures database. Select <b
1695style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1696mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1697minor-latin'>Co</span></b> for the <b style='mso-bidi-font-weight:normal'><span
1698style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1699mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>test for mag
1700atoms</span></b> and then press <b style='mso-bidi-font-weight:normal'><span
1701style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1702mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>OK</span></b>.
1703A popup dialog will appear reminding you how to cite the Bilbao routine in any
1704paper you write using this facility.</p>
1705
1706<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1707 id="Picture_x0020_12" o:spid="_x0000_i1041" type="#_x0000_t75" style='width:357.75pt;
1708 height:123.75pt;visibility:visible;mso-wrap-style:square'>
1709 <v:imagedata src="Magnetic-III_files/image023.png" o:title=""/>
1710</v:shape><![endif]--><![if !vml]><img border=0 width=477 height=165
1711src="Magnetic-III_files/image034.gif" v:shapes="Picture_x0020_12"><![endif]></span></p>
1712
1713<p class=MsoNormal>Press <b style='mso-bidi-font-weight:normal'><span
1714style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1715mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Ok</span></b>,
1716the nag note will also appear on the console and after a pause, the console
1717will show “request OK” indicating that the Bilbao site has responded with some
1718results. GSAS-II will next display a File Dialog asking for a project name to
1719save this project; change the directory to a useful place for your work on this
1720tutorial and give the project a name; I used <b style='mso-bidi-font-weight:
1721normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1722minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Ba6Co6.<o:p></o:p></span></b></p>
1723
1724<p class=MsoNormal>The GSAS-II data window will display the results from
1725k-SUBGROUPSMAG. (If k-SUBGROUPSMAG failed because you lack internet access,
1726this file is located in the same location as the powder data and <span
1727class=SpellE>cif</span> files used above were found. Do <b style='mso-bidi-font-weight:
1728normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1729minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>File/Open
1730Project</span></b> from the main menu to access it as “<b style='mso-bidi-font-weight:
1731normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1732minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Ba6Co6.gpx</span></b>”,
1733then do <span class=GramE><b style='mso-bidi-font-weight:normal'><span
1734style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1735mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Save</span></b></span><b
1736style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1737mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1738minor-latin'> as</span></b> to save it immediately in your working directory.).
1739The Unit Cells List window will show the results</p>
1740
1741<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1742 id="_x0000_i1040" type="#_x0000_t75" style='width:358.5pt;height:323.25pt;
1743 visibility:visible;mso-wrap-style:square'>
1744 <v:imagedata src="Magnetic-III_files/image035.png" o:title=""/>
1745</v:shape><![endif]--><![if !vml]><img border=0 width=478 height=431
1746src="Magnetic-III_files/image036.gif" v:shapes="_x0000_i1040"><![endif]></span></p>
1747
1748<p class=MsoNormal>Notice that the number of unique magnetic atoms is either 3
1749or 6; this should be no surprise since the chemical structure has 3 unique Co
1750atoms. Use the <b style='mso-bidi-font-weight:normal'><span style='font-family:
1751"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
1752minor-latin;mso-bidi-theme-font:minor-latin'>Try</span></b> on the first two entries;
1753they both index every reflection. The two seem identical except for the
1754translation vector. Click the space group symbol for the 1<sup>st</sup> one; a
1755popup will appear</p>
1756
1757<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1758 id="Picture_x0020_14" o:spid="_x0000_i1039" type="#_x0000_t75" style='width:304.5pt;
1759 height:330pt;visibility:visible;mso-wrap-style:square'>
1760 <v:imagedata src="Magnetic-III_files/image027.png" o:title=""/>
1761</v:shape><![endif]--><![if !vml]><img border=0 width=406 height=440
1762src="Magnetic-III_files/image038.gif" v:shapes="Picture_x0020_14"><![endif]></span></p>
1763
1764<p class=MsoNormal>These are the magnetic symmetry operations for P<sub>c</sub>
1765-6 c 2. The subscript c on the lattice symbol indicates the c-axis magnetic
1766centering operation; see the entry “<span style='font-family:"Calibri",sans-serif;
1767mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1768minor-latin'>for (0<span class=GramE>,0,1</span>/2)+1’</span>”. The list of
1769operators below it are in red to indicate the spin inversion is applied for all
1770of them. The Print Ops button makes a full list on the console; these can be
1771cut &amp; pasted into other programs as needed. Press <b style='mso-bidi-font-weight:
1772normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1773minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>OK</span></b>.
1774Since the 1<sup>st</sup> two solutions seem reasonable, we’ll try these.</p>
1775
1776<h3>Step 5. Select 1<sup>st</sup> magnetic structure</h3>
1777
1778<p class=MsoNormal>Select the <b style='mso-bidi-font-weight:normal'><span
1779style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1780mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Ba6Co6</span></b>
1781phase from the GSAS-II data tree (under Phases). The General tab is shown for
1782this nuclear phase.</p>
1783
1784<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1785 id="Picture_x0020_15" o:spid="_x0000_i1038" type="#_x0000_t75" style='width:359.25pt;
1786 height:184.5pt;visibility:visible;mso-wrap-style:square'>
1787 <v:imagedata src="Magnetic-III_files/image029.png" o:title=""/>
1788</v:shape><![endif]--><![if !vml]><img border=0 width=479 height=246
1789src="Magnetic-III_files/image040.gif" v:shapes="Picture_x0020_15"><![endif]></span></p>
1790
1791<p class=MsoNormal>Do <b style='mso-bidi-font-weight:normal'><span
1792style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1793mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Compute/Select
1794magnetic/subgroup phase</span></b>; that will make a small popup dialog</p>
1795
1796<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1797 id="Picture_x0020_16" o:spid="_x0000_i1037" type="#_x0000_t75" style='width:222.75pt;
1798 height:222.75pt;visibility:visible;mso-wrap-style:square'>
1799 <v:imagedata src="Magnetic-III_files/image031.png" o:title=""/>
1800</v:shape><![endif]--><![if !vml]><img border=0 width=297 height=297
1801src="Magnetic-III_files/image041.gif" v:shapes="Picture_x0020_16"><![endif]></span></p>
1802
1803<p class=MsoNormal>This shows all magnetic phases that were marked Keep in the
1804Unit Cells List; for each you see the transformation and vector (the first two
1805results will have the same space group but different translations). Select the
18061<sup>st</sup> one and press <b style='mso-bidi-font-weight:normal'><span
1807style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1808mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>OK</span></b>;
1809a new popup dialog will appear.</p>
1810
1811<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1812 id="Picture_x0020_17" o:spid="_x0000_i1036" type="#_x0000_t75" style='width:283.5pt;
1813 height:123.75pt;visibility:visible;mso-wrap-style:square'>
1814 <v:imagedata src="Magnetic-III_files/image033.png" o:title=""/>
1815</v:shape><![endif]--><![if !vml]><img border=0 width=378 height=165
1816src="Magnetic-III_files/image042.gif" v:shapes="Picture_x0020_17"><![endif]></span></p>
1817
1818<p class=MsoNormal>Since the chemical phase had three Co atoms, having three
1819magnetic ones is no surprise. All have a possible magnetic moment; all <span
1820class=SpellE>Mz</span> only. Press <span class=GramE><b style='mso-bidi-font-weight:
1821normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1822minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Yes</span></b></span>
1823to use it. The project will be saved first, then a file dialog box will appear
1824offering a project name for this magnetic structure. It is named with the
1825number from the space group list (<b style='mso-bidi-font-weight:normal'><span
1826style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1827mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Ba6Co6
1828mag_1.gpx</span></b>); press <b style='mso-bidi-font-weight:normal'><span
1829style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1830mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Save.</span></b>
1831The new project will be opened to the General tab for the P<sub>c</sub> <!--[if gte msEquation 12]><m:oMath><m:acc><m:accPr><m:chr
1832    m:val="&#773;"/><span style='font-family:"Cambria Math",serif;mso-ascii-font-family:
1833   "Cambria Math";mso-hansi-font-family:"Cambria Math";font-style:italic;
1834   mso-bidi-font-style:normal'><m:ctrlPr></m:ctrlPr></span></m:accPr><m:e><i
1835   style='mso-bidi-font-style:normal'><span style='font-family:"Cambria Math",serif'><m:r>6</m:r></span></i></m:e></m:acc></m:oMath><![endif]--><![if !msEquation]><span
1836style='font-size:12.0pt;font-family:"Times New Roman",serif;mso-fareast-font-family:
1837"Times New Roman";mso-fareast-theme-font:minor-fareast;position:relative;
1838top:3.0pt;mso-text-raise:-3.0pt;mso-ansi-language:EN-US;mso-fareast-language:
1839EN-US;mso-bidi-language:AR-SA'><!--[if gte vml 1]><v:shape id="_x0000_i1025"
1840 type="#_x0000_t75" style='width:6.75pt;height:14.25pt'>
1841 <v:imagedata src="Magnetic-III_files/image006.png" o:title="" chromakey="white"/>
1842</v:shape><![endif]--><![if !vml]><img width=9 height=19
1843src="Magnetic-III_files/image008.gif" v:shapes="_x0000_i1025"><![endif]></span><![endif]>m2
1844magnetic phase just created.</p>
1845
1846<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1847 id="Picture_x0020_18" o:spid="_x0000_i1035" type="#_x0000_t75" style='width:468.75pt;
1848 height:247.5pt;visibility:visible;mso-wrap-style:square'>
1849 <v:imagedata src="Magnetic-III_files/image037.png" o:title=""/>
1850</v:shape><![endif]--><![if !vml]><img border=0 width=625 height=330
1851src="Magnetic-III_files/image043.gif" v:shapes="Picture_x0020_18"><![endif]></span></p>
1852
1853<p class=MsoNormal>Select Atoms, enter <b style='mso-bidi-font-weight:normal'><span
1854style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1855mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>1.0</span></b>
1856for all three Co atoms <span class=SpellE>Mz</span> values. Then go to Draw
1857Atoms, select them all and do <span class=GramE><b style='mso-bidi-font-weight:
1858normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1859minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Edit</span></b></span><b
1860style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1861mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1862minor-latin'> Figure/Fill unit cell</span></b>; you’ll see this
1863antiferromagnetic structure</p>
1864
1865<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1866 id="Picture_x0020_19" o:spid="_x0000_i1034" type="#_x0000_t75" style='width:340.5pt;
1867 height:9in;visibility:visible;mso-wrap-style:square'>
1868 <v:imagedata src="Magnetic-III_files/image039.png" o:title=""/>
1869</v:shape><![endif]--><![if !vml]><img border=0 width=454 height=864
1870src="Magnetic-III_files/image044.gif" v:shapes="Picture_x0020_19"><![endif]></span></p>
1871
1872<p class=MsoNormal>Do <b style='mso-bidi-font-weight:normal'><span
1873style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1874mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Calculate/Refine
1875</span></b>for the initial refinement. The <span class=SpellE>wR</span> ~18%
1876with some intensity for all the peaks in the pattern, but the magnetic moments
1877are probably wrong. Go to the magnetic phase Atoms tab and select refine <b
1878style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1879mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1880minor-latin'>M</span></b> for all three Co atoms. Do <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'>Calculate/Refine</span></b>
1883again; the residual drops a bit but now the errors seem to be mostly peak
1884position. Go to the General tab for both phases and check the <b
1885style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1886mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1887minor-latin'>Refine unit cell</span></b> box for each. Then go to Sample parameters
1888for the PWDR data set, set goniometer radius to <b style='mso-bidi-font-weight:
1889normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1890minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>650</span></b>
1891and check both <b style='mso-bidi-font-weight:normal'><span style='font-family:
1892"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
1893minor-latin;mso-bidi-theme-font:minor-latin'>Sample X &amp; Y <span
1894class=SpellE>displ</span></span></b> parameters. Do <b style='mso-bidi-font-weight:
1895normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1896minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Calculate/Refine</span></b>
1897again; <span class=SpellE>wR</span> ~ 13.6% now. To finish the refinement,
1898include Instrument parameters <b style='mso-bidi-font-weight:normal'><span
1899style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1900mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>U, V, W, X, Y
1901and SH/L</span></b>; use <b style='mso-bidi-font-weight:normal'><span
1902style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1903mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>6</span></b>
1904Background term and refine <b style='mso-bidi-font-weight:normal'><span
1905style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1906mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>XU</span></b>
1907for all atoms in the chemical phase and <b style='mso-bidi-font-weight:normal'><span
1908style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1909mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>UM</span></b>
1910in the magnetic phase. After 2-3 sets of <b style='mso-bidi-font-weight:normal'><span
1911style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1912mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Calculate/Refine</span></b>
1913my residual was <span class=SpellE>wR</span>=7.67% and the magnetic atoms
1914showed most of the moment on Co2_1 (<span class=SpellE>Mz</span> = 3.2) with
1915the other two much smaller. </p>
1916
1917<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1918 id="Picture_x0020_23" o:spid="_x0000_i1033" type="#_x0000_t75" style='width:356.25pt;
1919 height:599.25pt;visibility:visible;mso-wrap-style:square'>
1920 <v:imagedata src="Magnetic-III_files/image047.png" o:title=""/>
1921</v:shape><![endif]--><![if !vml]><img border=0 width=475 height=799
1922src="Magnetic-III_files/image045.gif" v:shapes="Picture_x0020_23"><![endif]></span></p>
1923
1924<p class=MsoNormal>The fit to the powder pattern looks quite good</p>
1925
1926<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1927 id="Picture_x0020_24" o:spid="_x0000_i1032" type="#_x0000_t75" style='width:5in;
1928 height:282.75pt;visibility:visible;mso-wrap-style:square'>
1929 <v:imagedata src="Magnetic-III_files/image049.png" o:title=""/>
1930</v:shape><![endif]--><![if !vml]><img border=0 width=480 height=377
1931src="Magnetic-III_files/image046.gif" v:shapes="Picture_x0020_24"><![endif]></span></p>
1932
1933<p class=MsoNormal>But we should try the other solution to see if it is better.
1934<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1935mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1936minor-latin'>Save</span></b> the project first.</p>
1937
1938<h3>Step 7. Select 2nd magnetic structure</h3>
1939
1940<p class=MsoNormal>To continue the selection process, we need to use the saved
1941project used for the first selection because it contains the table of possible
1942magnetic space groups generated by k-SUBGROUPSMAG. Do <b style='mso-bidi-font-weight:
1943normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1944minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Open
1945project</span></b> from the main menu and select <b style='mso-bidi-font-weight:
1946normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1947minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Ba6Co6.gpx</span></b>;
1948you’ll see a reminder to save the old project (we just did this) and select the
1949<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1950mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1951minor-latin'>Ba6Co6</span></b> phase (should be the only one); the General tab
1952will be shown</p>
1953
1954<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1955 id="Picture_x0020_25" o:spid="_x0000_i1031" type="#_x0000_t75" style='width:359.25pt;
1956 height:185.25pt;visibility:visible;mso-wrap-style:square'>
1957 <v:imagedata src="Magnetic-III_files/image051.png" o:title=""/>
1958</v:shape><![endif]--><![if !vml]><img border=0 width=479 height=247
1959src="Magnetic-III_files/image048.gif" v:shapes="Picture_x0020_25"><![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> from the menu; the popup should look like</p>
1965
1966<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1967 id="Picture_x0020_26" o:spid="_x0000_i1030" type="#_x0000_t75" style='width:222.75pt;
1968 height:222.75pt;visibility:visible;mso-wrap-style:square'>
1969 <v:imagedata src="Magnetic-III_files/image031.png" o:title=""/>
1970</v:shape><![endif]--><![if !vml]><img border=0 width=297 height=297
1971src="Magnetic-III_files/image041.gif" v:shapes="Picture_x0020_26"><![endif]></span></p>
1972
1973<p class=MsoNormal>We already tried the 1<sup>st</sup> one; now select the 2<sup>nd</sup>
1974and press OK; a popup will appear</p>
1975
1976<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1977 id="Picture_x0020_27" o:spid="_x0000_i1029" type="#_x0000_t75" style='width:283.5pt;
1978 height:123.75pt;visibility:visible;mso-wrap-style:square'>
1979 <v:imagedata src="Magnetic-III_files/image053.png" o:title=""/>
1980</v:shape><![endif]--><![if !vml]><img border=0 width=378 height=165
1981src="Magnetic-III_files/image050.gif" v:shapes="Picture_x0020_27"><![endif]></span></p>
1982
1983<p class=MsoNormal>It looks very similar to what we had before; close
1984comparison will show these to be shifted on z by Œ. Press <span class=GramE><b
1985style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1986mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1987minor-latin'>Yes</span></b></span> to use them. The project will be saved and a
1988new project <b style='mso-bidi-font-weight:normal'><span style='font-family:
1989"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
1990minor-latin;mso-bidi-theme-font:minor-latin'>Ba6Co6 mag_2.gpx</span></b> will
1991be created. The General tab for this new phase will be shown</p>
1992
1993<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1994 id="Picture_x0020_28" o:spid="_x0000_i1028" type="#_x0000_t75" style='width:363pt;
1995 height:186.75pt;visibility:visible;mso-wrap-style:square'>
1996 <v:imagedata src="Magnetic-III_files/image055.png" o:title=""/>
1997</v:shape><![endif]--><![if !vml]><img border=0 width=484 height=249
1998src="Magnetic-III_files/image052.gif" v:shapes="Picture_x0020_28"><![endif]></span></p>
1999
2000<p class=MsoNormal>Select the Atoms tab &amp; set <span class=SpellE>Mz</span>
2001for each Co atom to <b style='mso-bidi-font-weight:normal'><span
2002style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2003mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>1.0</span></b>.
2004Then do the refinement steps we outlined for the 1<sup>st</sup> magnetic
2005structure. Do <b style='mso-bidi-font-weight:normal'><span style='font-family:
2006"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
2007minor-latin;mso-bidi-theme-font:minor-latin'>Calculate/Refine</span></b> first.
2008Then set the <b style='mso-bidi-font-weight:normal'><span style='font-family:
2009"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
2010minor-latin;mso-bidi-theme-font:minor-latin'>M</span></b> refine flags for the
2011magnetic atoms; do <b style='mso-bidi-font-weight:normal'><span
2012style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2013mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Calculate/Refine</span></b>.
2014Add <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2015mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2016minor-latin'>sample X &amp; Y displacements</span></b> (radius = <b
2017style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2018mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2019minor-latin'>650</span></b>) and both lattice parameters; do <b
2020style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2021mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2022minor-latin'>Calculate/Refine</span></b>. Then add Instrument parameters <b
2023style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2024mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2025minor-latin'>U, V, W, X, Y &amp; SH/L</span></b>; do <b style='mso-bidi-font-weight:
2026normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2027minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Calculate/Refine</span></b>.
2028Finally use <b style='mso-bidi-font-weight:normal'><span style='font-family:
2029"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
2030minor-latin;mso-bidi-theme-font:minor-latin'>6</span></b> background
2031coefficients and refine <b style='mso-bidi-font-weight:normal'><span
2032style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2033mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>XU</span></b>
2034for the chemical phase atoms and <b style='mso-bidi-font-weight:normal'><span
2035style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2036mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>XUM</span></b>
2037for the magnetic atoms. Do <b style='mso-bidi-font-weight:normal'><span
2038style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2039mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Calculate/Refine</span></b>
2040a few times until it converges. I got <span class=SpellE>wR</span> = 7.47%
2041which is only slightly better than the result for the first model. In this case
2042the tetrahedral Co atom carries the large magnetic moment while the octahedral
2043ones have nearly zero moment. This is probably the better model because it is
2044similar to the magnetic structures found for related materials. We can see if
2045the moment is fully on the tetrahedral Co; set <span class=SpellE><b
2046style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2047mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2048minor-latin'>Mz</span></b></span><b style='mso-bidi-font-weight:normal'><span
2049style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2050mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>=0</span></b>
2051for the other two and set their refinement flags to just <b style='mso-bidi-font-weight:
2052normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2053minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>XU</span></b>.
2054Do <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2055mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2056minor-latin'>Calculate/Refine</span></b>. My final <span class=SpellE>wR</span>=7.476%
2057shows that probably all the magnetic moment is on the tetrahedral Co atoms. The
2058Atoms list </p>
2059
2060<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2061 id="Picture_x0020_29" o:spid="_x0000_i1027" type="#_x0000_t75" style='width:361.5pt;
2062 height:82.5pt;visibility:visible;mso-wrap-style:square'>
2063 <v:imagedata src="Magnetic-III_files/image084.png" o:title=""/>
2064</v:shape><![endif]--><![if !vml]><img border=0 width=482 height=110
2065src="Magnetic-III_files/image054.gif" v:shapes="Picture_x0020_29"><![endif]></span></p>
2066
2067<p class=MsoNormal><span class=GramE>gives</span> <span class=SpellE>Mz</span>=3.347(43);
2068the <span class=SpellE>esd</span> is from <b style='mso-bidi-font-weight:normal'><span
2069style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2070mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Ba6Co6
2071mag_2.lst</span></b>. The structure is then</p>
2072
2073<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2074 id="Picture_x0020_30" o:spid="_x0000_i1026" type="#_x0000_t75" style='width:177.75pt;
2075 height:5in;visibility:visible;mso-wrap-style:square'>
2076 <v:imagedata src="Magnetic-III_files/image086.png" o:title=""/>
2077</v:shape><![endif]--><![if !vml]><img border=0 width=237 height=480
2078src="Magnetic-III_files/image056.gif" v:shapes="Picture_x0020_30"><![endif]><!--[if gte vml 1]><v:shape
2079 id="Picture_x0020_31" o:spid="_x0000_i1025" type="#_x0000_t75" style='width:187.5pt;
2080 height:358.5pt;visibility:visible;mso-wrap-style:square'>
2081 <v:imagedata src="Magnetic-III_files/image088.png" o:title=""/>
2082</v:shape><![endif]--><![if !vml]><img border=0 width=250 height=478
2083src="Magnetic-III_files/image081.gif" v:shapes="Picture_x0020_31"><![endif]></span></p>
2084
2085<p class=MsoNormal>I’ve placed the doubled c-axis chemical structure so you can
2086see the relationship between them.</p>
2087
2088<p class=MsoNormal>If I impose a similar constraint for the 1<sup>st</sup>
2089model, the final <span class=SpellE>wR</span>=7.524% is slightly higher than
2090for the 2<sup>nd</sup> model. This concludes this tutorial; you probably want
2091to <span class=GramE><b style='mso-bidi-font-weight:normal'><span
2092style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2093mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Save</span></b></span>
2094both projects before closing GSAS-II.</p>
2095
2096</div>
2097
2098</body>
2099
2100</html>
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