source: Tutorials/Magnetic-V/Magnetic-V.htm @ 3937

Last change on this file since 3937 was 3937, checked in by vondreele, 3 years ago

change IV to V in title

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411  <w:LsdException Locked="false" Priority="62" Name="Light Grid Accent 1"/>
412  <w:LsdException Locked="false" Priority="63" Name="Medium Shading 1 Accent 1"/>
413  <w:LsdException Locked="false" Priority="64" Name="Medium Shading 2 Accent 1"/>
414  <w:LsdException Locked="false" Priority="65" Name="Medium List 1 Accent 1"/>
415  <w:LsdException Locked="false" SemiHidden="true" Name="Revision"/>
416  <w:LsdException Locked="false" Priority="34" QFormat="true"
417   Name="List Paragraph"/>
418  <w:LsdException Locked="false" Priority="29" QFormat="true" Name="Quote"/>
419  <w:LsdException Locked="false" Priority="30" QFormat="true"
420   Name="Intense Quote"/>
421  <w:LsdException Locked="false" Priority="66" Name="Medium List 2 Accent 1"/>
422  <w:LsdException Locked="false" Priority="67" Name="Medium Grid 1 Accent 1"/>
423  <w:LsdException Locked="false" Priority="68" Name="Medium Grid 2 Accent 1"/>
424  <w:LsdException Locked="false" Priority="69" Name="Medium Grid 3 Accent 1"/>
425  <w:LsdException Locked="false" Priority="70" Name="Dark List Accent 1"/>
426  <w:LsdException Locked="false" Priority="71" Name="Colorful Shading Accent 1"/>
427  <w:LsdException Locked="false" Priority="72" Name="Colorful List Accent 1"/>
428  <w:LsdException Locked="false" Priority="73" Name="Colorful Grid Accent 1"/>
429  <w:LsdException Locked="false" Priority="60" Name="Light Shading Accent 2"/>
430  <w:LsdException Locked="false" Priority="61" Name="Light List Accent 2"/>
431  <w:LsdException Locked="false" Priority="62" Name="Light Grid Accent 2"/>
432  <w:LsdException Locked="false" Priority="63" Name="Medium Shading 1 Accent 2"/>
433  <w:LsdException Locked="false" Priority="64" Name="Medium Shading 2 Accent 2"/>
434  <w:LsdException Locked="false" Priority="65" Name="Medium List 1 Accent 2"/>
435  <w:LsdException Locked="false" Priority="66" Name="Medium List 2 Accent 2"/>
436  <w:LsdException Locked="false" Priority="67" Name="Medium Grid 1 Accent 2"/>
437  <w:LsdException Locked="false" Priority="68" Name="Medium Grid 2 Accent 2"/>
438  <w:LsdException Locked="false" Priority="69" Name="Medium Grid 3 Accent 2"/>
439  <w:LsdException Locked="false" Priority="70" Name="Dark List Accent 2"/>
440  <w:LsdException Locked="false" Priority="71" Name="Colorful Shading Accent 2"/>
441  <w:LsdException Locked="false" Priority="72" Name="Colorful List Accent 2"/>
442  <w:LsdException Locked="false" Priority="73" Name="Colorful Grid Accent 2"/>
443  <w:LsdException Locked="false" Priority="60" Name="Light Shading Accent 3"/>
444  <w:LsdException Locked="false" Priority="61" Name="Light List Accent 3"/>
445  <w:LsdException Locked="false" Priority="62" Name="Light Grid Accent 3"/>
446  <w:LsdException Locked="false" Priority="63" Name="Medium Shading 1 Accent 3"/>
447  <w:LsdException Locked="false" Priority="64" Name="Medium Shading 2 Accent 3"/>
448  <w:LsdException Locked="false" Priority="65" Name="Medium List 1 Accent 3"/>
449  <w:LsdException Locked="false" Priority="66" Name="Medium List 2 Accent 3"/>
450  <w:LsdException Locked="false" Priority="67" Name="Medium Grid 1 Accent 3"/>
451  <w:LsdException Locked="false" Priority="68" Name="Medium Grid 2 Accent 3"/>
452  <w:LsdException Locked="false" Priority="69" Name="Medium Grid 3 Accent 3"/>
453  <w:LsdException Locked="false" Priority="70" Name="Dark List Accent 3"/>
454  <w:LsdException Locked="false" Priority="71" Name="Colorful Shading Accent 3"/>
455  <w:LsdException Locked="false" Priority="72" Name="Colorful List Accent 3"/>
456  <w:LsdException Locked="false" Priority="73" Name="Colorful Grid Accent 3"/>
457  <w:LsdException Locked="false" Priority="60" Name="Light Shading Accent 4"/>
458  <w:LsdException Locked="false" Priority="61" Name="Light List Accent 4"/>
459  <w:LsdException Locked="false" Priority="62" Name="Light Grid Accent 4"/>
460  <w:LsdException Locked="false" Priority="63" Name="Medium Shading 1 Accent 4"/>
461  <w:LsdException Locked="false" Priority="64" Name="Medium Shading 2 Accent 4"/>
462  <w:LsdException Locked="false" Priority="65" Name="Medium List 1 Accent 4"/>
463  <w:LsdException Locked="false" Priority="66" Name="Medium List 2 Accent 4"/>
464  <w:LsdException Locked="false" Priority="67" Name="Medium Grid 1 Accent 4"/>
465  <w:LsdException Locked="false" Priority="68" Name="Medium Grid 2 Accent 4"/>
466  <w:LsdException Locked="false" Priority="69" Name="Medium Grid 3 Accent 4"/>
467  <w:LsdException Locked="false" Priority="70" Name="Dark List Accent 4"/>
468  <w:LsdException Locked="false" Priority="71" Name="Colorful Shading Accent 4"/>
469  <w:LsdException Locked="false" Priority="72" Name="Colorful List Accent 4"/>
470  <w:LsdException Locked="false" Priority="73" Name="Colorful Grid Accent 4"/>
471  <w:LsdException Locked="false" Priority="60" Name="Light Shading Accent 5"/>
472  <w:LsdException Locked="false" Priority="61" Name="Light List Accent 5"/>
473  <w:LsdException Locked="false" Priority="62" Name="Light Grid Accent 5"/>
474  <w:LsdException Locked="false" Priority="63" Name="Medium Shading 1 Accent 5"/>
475  <w:LsdException Locked="false" Priority="64" Name="Medium Shading 2 Accent 5"/>
476  <w:LsdException Locked="false" Priority="65" Name="Medium List 1 Accent 5"/>
477  <w:LsdException Locked="false" Priority="66" Name="Medium List 2 Accent 5"/>
478  <w:LsdException Locked="false" Priority="67" Name="Medium Grid 1 Accent 5"/>
479  <w:LsdException Locked="false" Priority="68" Name="Medium Grid 2 Accent 5"/>
480  <w:LsdException Locked="false" Priority="69" Name="Medium Grid 3 Accent 5"/>
481  <w:LsdException Locked="false" Priority="70" Name="Dark List Accent 5"/>
482  <w:LsdException Locked="false" Priority="71" Name="Colorful Shading Accent 5"/>
483  <w:LsdException Locked="false" Priority="72" Name="Colorful List Accent 5"/>
484  <w:LsdException Locked="false" Priority="73" Name="Colorful Grid Accent 5"/>
485  <w:LsdException Locked="false" Priority="60" Name="Light Shading Accent 6"/>
486  <w:LsdException Locked="false" Priority="61" Name="Light List Accent 6"/>
487  <w:LsdException Locked="false" Priority="62" Name="Light Grid Accent 6"/>
488  <w:LsdException Locked="false" Priority="63" Name="Medium Shading 1 Accent 6"/>
489  <w:LsdException Locked="false" Priority="64" Name="Medium Shading 2 Accent 6"/>
490  <w:LsdException Locked="false" Priority="65" Name="Medium List 1 Accent 6"/>
491  <w:LsdException Locked="false" Priority="66" Name="Medium List 2 Accent 6"/>
492  <w:LsdException Locked="false" Priority="67" Name="Medium Grid 1 Accent 6"/>
493  <w:LsdException Locked="false" Priority="68" Name="Medium Grid 2 Accent 6"/>
494  <w:LsdException Locked="false" Priority="69" Name="Medium Grid 3 Accent 6"/>
495  <w:LsdException Locked="false" Priority="70" Name="Dark List Accent 6"/>
496  <w:LsdException Locked="false" Priority="71" Name="Colorful Shading Accent 6"/>
497  <w:LsdException Locked="false" Priority="72" Name="Colorful List Accent 6"/>
498  <w:LsdException Locked="false" Priority="73" Name="Colorful Grid Accent 6"/>
499  <w:LsdException Locked="false" Priority="19" QFormat="true"
500   Name="Subtle Emphasis"/>
501  <w:LsdException Locked="false" Priority="21" QFormat="true"
502   Name="Intense Emphasis"/>
503  <w:LsdException Locked="false" Priority="31" QFormat="true"
504   Name="Subtle Reference"/>
505  <w:LsdException Locked="false" Priority="32" QFormat="true"
506   Name="Intense Reference"/>
507  <w:LsdException Locked="false" Priority="33" QFormat="true" Name="Book Title"/>
508  <w:LsdException Locked="false" Priority="37" SemiHidden="true"
509   UnhideWhenUsed="true" Name="Bibliography"/>
510  <w:LsdException Locked="false" Priority="39" SemiHidden="true"
511   UnhideWhenUsed="true" QFormat="true" Name="TOC Heading"/>
512  <w:LsdException Locked="false" Priority="41" Name="Plain Table 1"/>
513  <w:LsdException Locked="false" Priority="42" Name="Plain Table 2"/>
514  <w:LsdException Locked="false" Priority="43" Name="Plain Table 3"/>
515  <w:LsdException Locked="false" Priority="44" Name="Plain Table 4"/>
516  <w:LsdException Locked="false" Priority="45" Name="Plain Table 5"/>
517  <w:LsdException Locked="false" Priority="40" Name="Grid Table Light"/>
518  <w:LsdException Locked="false" Priority="46" Name="Grid Table 1 Light"/>
519  <w:LsdException Locked="false" Priority="47" Name="Grid Table 2"/>
520  <w:LsdException Locked="false" Priority="48" Name="Grid Table 3"/>
521  <w:LsdException Locked="false" Priority="49" Name="Grid Table 4"/>
522  <w:LsdException Locked="false" Priority="50" Name="Grid Table 5 Dark"/>
523  <w:LsdException Locked="false" Priority="51" Name="Grid Table 6 Colorful"/>
524  <w:LsdException Locked="false" Priority="52" Name="Grid Table 7 Colorful"/>
525  <w:LsdException Locked="false" Priority="46"
526   Name="Grid Table 1 Light Accent 1"/>
527  <w:LsdException Locked="false" Priority="47" Name="Grid Table 2 Accent 1"/>
528  <w:LsdException Locked="false" Priority="48" Name="Grid Table 3 Accent 1"/>
529  <w:LsdException Locked="false" Priority="49" Name="Grid Table 4 Accent 1"/>
530  <w:LsdException Locked="false" Priority="50" Name="Grid Table 5 Dark Accent 1"/>
531  <w:LsdException Locked="false" Priority="51"
532   Name="Grid Table 6 Colorful Accent 1"/>
533  <w:LsdException Locked="false" Priority="52"
534   Name="Grid Table 7 Colorful Accent 1"/>
535  <w:LsdException Locked="false" Priority="46"
536   Name="Grid Table 1 Light Accent 2"/>
537  <w:LsdException Locked="false" Priority="47" Name="Grid Table 2 Accent 2"/>
538  <w:LsdException Locked="false" Priority="48" Name="Grid Table 3 Accent 2"/>
539  <w:LsdException Locked="false" Priority="49" Name="Grid Table 4 Accent 2"/>
540  <w:LsdException Locked="false" Priority="50" Name="Grid Table 5 Dark Accent 2"/>
541  <w:LsdException Locked="false" Priority="51"
542   Name="Grid Table 6 Colorful Accent 2"/>
543  <w:LsdException Locked="false" Priority="52"
544   Name="Grid Table 7 Colorful Accent 2"/>
545  <w:LsdException Locked="false" Priority="46"
546   Name="Grid Table 1 Light Accent 3"/>
547  <w:LsdException Locked="false" Priority="47" Name="Grid Table 2 Accent 3"/>
548  <w:LsdException Locked="false" Priority="48" Name="Grid Table 3 Accent 3"/>
549  <w:LsdException Locked="false" Priority="49" Name="Grid Table 4 Accent 3"/>
550  <w:LsdException Locked="false" Priority="50" Name="Grid Table 5 Dark Accent 3"/>
551  <w:LsdException Locked="false" Priority="51"
552   Name="Grid Table 6 Colorful Accent 3"/>
553  <w:LsdException Locked="false" Priority="52"
554   Name="Grid Table 7 Colorful Accent 3"/>
555  <w:LsdException Locked="false" Priority="46"
556   Name="Grid Table 1 Light Accent 4"/>
557  <w:LsdException Locked="false" Priority="47" Name="Grid Table 2 Accent 4"/>
558  <w:LsdException Locked="false" Priority="48" Name="Grid Table 3 Accent 4"/>
559  <w:LsdException Locked="false" Priority="49" Name="Grid Table 4 Accent 4"/>
560  <w:LsdException Locked="false" Priority="50" Name="Grid Table 5 Dark Accent 4"/>
561  <w:LsdException Locked="false" Priority="51"
562   Name="Grid Table 6 Colorful Accent 4"/>
563  <w:LsdException Locked="false" Priority="52"
564   Name="Grid Table 7 Colorful Accent 4"/>
565  <w:LsdException Locked="false" Priority="46"
566   Name="Grid Table 1 Light Accent 5"/>
567  <w:LsdException Locked="false" Priority="47" Name="Grid Table 2 Accent 5"/>
568  <w:LsdException Locked="false" Priority="48" Name="Grid Table 3 Accent 5"/>
569  <w:LsdException Locked="false" Priority="49" Name="Grid Table 4 Accent 5"/>
570  <w:LsdException Locked="false" Priority="50" Name="Grid Table 5 Dark Accent 5"/>
571  <w:LsdException Locked="false" Priority="51"
572   Name="Grid Table 6 Colorful Accent 5"/>
573  <w:LsdException Locked="false" Priority="52"
574   Name="Grid Table 7 Colorful Accent 5"/>
575  <w:LsdException Locked="false" Priority="46"
576   Name="Grid Table 1 Light Accent 6"/>
577  <w:LsdException Locked="false" Priority="47" Name="Grid Table 2 Accent 6"/>
578  <w:LsdException Locked="false" Priority="48" Name="Grid Table 3 Accent 6"/>
579  <w:LsdException Locked="false" Priority="49" Name="Grid Table 4 Accent 6"/>
580  <w:LsdException Locked="false" Priority="50" Name="Grid Table 5 Dark Accent 6"/>
581  <w:LsdException Locked="false" Priority="51"
582   Name="Grid Table 6 Colorful Accent 6"/>
583  <w:LsdException Locked="false" Priority="52"
584   Name="Grid Table 7 Colorful Accent 6"/>
585  <w:LsdException Locked="false" Priority="46" Name="List Table 1 Light"/>
586  <w:LsdException Locked="false" Priority="47" Name="List Table 2"/>
587  <w:LsdException Locked="false" Priority="48" Name="List Table 3"/>
588  <w:LsdException Locked="false" Priority="49" Name="List Table 4"/>
589  <w:LsdException Locked="false" Priority="50" Name="List Table 5 Dark"/>
590  <w:LsdException Locked="false" Priority="51" Name="List Table 6 Colorful"/>
591  <w:LsdException Locked="false" Priority="52" Name="List Table 7 Colorful"/>
592  <w:LsdException Locked="false" Priority="46"
593   Name="List Table 1 Light Accent 1"/>
594  <w:LsdException Locked="false" Priority="47" Name="List Table 2 Accent 1"/>
595  <w:LsdException Locked="false" Priority="48" Name="List Table 3 Accent 1"/>
596  <w:LsdException Locked="false" Priority="49" Name="List Table 4 Accent 1"/>
597  <w:LsdException Locked="false" Priority="50" Name="List Table 5 Dark Accent 1"/>
598  <w:LsdException Locked="false" Priority="51"
599   Name="List Table 6 Colorful Accent 1"/>
600  <w:LsdException Locked="false" Priority="52"
601   Name="List Table 7 Colorful Accent 1"/>
602  <w:LsdException Locked="false" Priority="46"
603   Name="List Table 1 Light Accent 2"/>
604  <w:LsdException Locked="false" Priority="47" Name="List Table 2 Accent 2"/>
605  <w:LsdException Locked="false" Priority="48" Name="List Table 3 Accent 2"/>
606  <w:LsdException Locked="false" Priority="49" Name="List Table 4 Accent 2"/>
607  <w:LsdException Locked="false" Priority="50" Name="List Table 5 Dark Accent 2"/>
608  <w:LsdException Locked="false" Priority="51"
609   Name="List Table 6 Colorful Accent 2"/>
610  <w:LsdException Locked="false" Priority="52"
611   Name="List Table 7 Colorful Accent 2"/>
612  <w:LsdException Locked="false" Priority="46"
613   Name="List Table 1 Light Accent 3"/>
614  <w:LsdException Locked="false" Priority="47" Name="List Table 2 Accent 3"/>
615  <w:LsdException Locked="false" Priority="48" Name="List Table 3 Accent 3"/>
616  <w:LsdException Locked="false" Priority="49" Name="List Table 4 Accent 3"/>
617  <w:LsdException Locked="false" Priority="50" Name="List Table 5 Dark Accent 3"/>
618  <w:LsdException Locked="false" Priority="51"
619   Name="List Table 6 Colorful Accent 3"/>
620  <w:LsdException Locked="false" Priority="52"
621   Name="List Table 7 Colorful Accent 3"/>
622  <w:LsdException Locked="false" Priority="46"
623   Name="List Table 1 Light Accent 4"/>
624  <w:LsdException Locked="false" Priority="47" Name="List Table 2 Accent 4"/>
625  <w:LsdException Locked="false" Priority="48" Name="List Table 3 Accent 4"/>
626  <w:LsdException Locked="false" Priority="49" Name="List Table 4 Accent 4"/>
627  <w:LsdException Locked="false" Priority="50" Name="List Table 5 Dark Accent 4"/>
628  <w:LsdException Locked="false" Priority="51"
629   Name="List Table 6 Colorful Accent 4"/>
630  <w:LsdException Locked="false" Priority="52"
631   Name="List Table 7 Colorful Accent 4"/>
632  <w:LsdException Locked="false" Priority="46"
633   Name="List Table 1 Light Accent 5"/>
634  <w:LsdException Locked="false" Priority="47" Name="List Table 2 Accent 5"/>
635  <w:LsdException Locked="false" Priority="48" Name="List Table 3 Accent 5"/>
636  <w:LsdException Locked="false" Priority="49" Name="List Table 4 Accent 5"/>
637  <w:LsdException Locked="false" Priority="50" Name="List Table 5 Dark Accent 5"/>
638  <w:LsdException Locked="false" Priority="51"
639   Name="List Table 6 Colorful Accent 5"/>
640  <w:LsdException Locked="false" Priority="52"
641   Name="List Table 7 Colorful Accent 5"/>
642  <w:LsdException Locked="false" Priority="46"
643   Name="List Table 1 Light Accent 6"/>
644  <w:LsdException Locked="false" Priority="47" Name="List Table 2 Accent 6"/>
645  <w:LsdException Locked="false" Priority="48" Name="List Table 3 Accent 6"/>
646  <w:LsdException Locked="false" Priority="49" Name="List Table 4 Accent 6"/>
647  <w:LsdException Locked="false" Priority="50" Name="List Table 5 Dark Accent 6"/>
648  <w:LsdException Locked="false" Priority="51"
649   Name="List Table 6 Colorful Accent 6"/>
650  <w:LsdException Locked="false" Priority="52"
651   Name="List Table 7 Colorful Accent 6"/>
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783a:link, span.MsoHyperlink
784        {mso-style-noshow:yes;
785        mso-style-priority:99;
786        color:blue;
787        text-decoration:underline;
788        text-underline:single;}
789a:visited, span.MsoHyperlinkFollowed
790        {mso-style-noshow:yes;
791        mso-style-priority:99;
792        color:purple;
793        text-decoration:underline;
794        text-underline:single;}
795p.MsoDocumentMap, li.MsoDocumentMap, div.MsoDocumentMap
796        {mso-style-noshow:yes;
797        mso-style-priority:99;
798        mso-style-link:"Document Map Char";
799        margin:0in;
800        margin-bottom:.0001pt;
801        mso-pagination:widow-orphan;
802        font-size:8.0pt;
803        font-family:"Tahoma",sans-serif;
804        mso-fareast-font-family:"Times New Roman";
805        mso-fareast-theme-font:minor-fareast;}
806p
807        {mso-style-noshow:yes;
808        mso-style-priority:99;
809        mso-margin-top-alt:auto;
810        margin-right:0in;
811        mso-margin-bottom-alt:auto;
812        margin-left:0in;
813        mso-pagination:widow-orphan;
814        font-size:12.0pt;
815        font-family:"Times New Roman",serif;
816        mso-fareast-font-family:"Times New Roman";
817        mso-fareast-theme-font:minor-fareast;}
818pre
819        {mso-style-noshow:yes;
820        mso-style-priority:99;
821        mso-style-link:"HTML Preformatted Char";
822        margin:0in;
823        margin-bottom:.0001pt;
824        mso-pagination:widow-orphan;
825        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;
826        font-size:10.0pt;
827        font-family:"Courier New";
828        mso-fareast-font-family:"Times New Roman";}
829p.MsoAcetate, li.MsoAcetate, div.MsoAcetate
830        {mso-style-noshow:yes;
831        mso-style-priority:99;
832        mso-style-link:"Balloon Text Char";
833        margin:0in;
834        margin-bottom:.0001pt;
835        mso-pagination:widow-orphan;
836        font-size:8.0pt;
837        font-family:"Tahoma",sans-serif;
838        mso-fareast-font-family:"Times New Roman";
839        mso-fareast-theme-font:minor-fareast;}
840span.MsoPlaceholderText
841        {mso-style-noshow:yes;
842        mso-style-priority:99;
843        mso-style-unhide:no;
844        color:gray;}
845p.MsoNoSpacing, li.MsoNoSpacing, div.MsoNoSpacing
846        {mso-style-noshow:yes;
847        mso-style-priority:1;
848        mso-style-unhide:no;
849        mso-style-qformat:yes;
850        mso-style-parent:"";
851        margin:0in;
852        margin-bottom:.0001pt;
853        mso-pagination:widow-orphan;
854        font-size:12.0pt;
855        font-family:"Times New Roman",serif;
856        mso-fareast-font-family:"Times New Roman";
857        mso-fareast-theme-font:minor-fareast;}
858p.MsoListParagraph, li.MsoListParagraph, div.MsoListParagraph
859        {mso-style-noshow:yes;
860        mso-style-priority:34;
861        mso-style-unhide:no;
862        mso-style-qformat:yes;
863        margin-top:0in;
864        margin-right:0in;
865        margin-bottom:0in;
866        margin-left:.5in;
867        margin-bottom:.0001pt;
868        mso-add-space:auto;
869        mso-pagination:widow-orphan;
870        font-size:12.0pt;
871        font-family:"Times New Roman",serif;
872        mso-fareast-font-family:"Times New Roman";
873        mso-fareast-theme-font:minor-fareast;}
874p.MsoListParagraphCxSpFirst, li.MsoListParagraphCxSpFirst, div.MsoListParagraphCxSpFirst
875        {mso-style-noshow:yes;
876        mso-style-priority:34;
877        mso-style-unhide:no;
878        mso-style-qformat:yes;
879        mso-style-type:export-only;
880        margin-top:0in;
881        margin-right:0in;
882        margin-bottom:0in;
883        margin-left:.5in;
884        margin-bottom:.0001pt;
885        mso-add-space:auto;
886        mso-pagination:widow-orphan;
887        font-size:12.0pt;
888        font-family:"Times New Roman",serif;
889        mso-fareast-font-family:"Times New Roman";
890        mso-fareast-theme-font:minor-fareast;}
891p.MsoListParagraphCxSpMiddle, li.MsoListParagraphCxSpMiddle, div.MsoListParagraphCxSpMiddle
892        {mso-style-noshow:yes;
893        mso-style-priority:34;
894        mso-style-unhide:no;
895        mso-style-qformat:yes;
896        mso-style-type:export-only;
897        margin-top:0in;
898        margin-right:0in;
899        margin-bottom:0in;
900        margin-left:.5in;
901        margin-bottom:.0001pt;
902        mso-add-space:auto;
903        mso-pagination:widow-orphan;
904        font-size:12.0pt;
905        font-family:"Times New Roman",serif;
906        mso-fareast-font-family:"Times New Roman";
907        mso-fareast-theme-font:minor-fareast;}
908p.MsoListParagraphCxSpLast, li.MsoListParagraphCxSpLast, div.MsoListParagraphCxSpLast
909        {mso-style-noshow:yes;
910        mso-style-priority:34;
911        mso-style-unhide:no;
912        mso-style-qformat:yes;
913        mso-style-type:export-only;
914        margin-top:0in;
915        margin-right:0in;
916        margin-bottom:0in;
917        margin-left:.5in;
918        margin-bottom:.0001pt;
919        mso-add-space:auto;
920        mso-pagination:widow-orphan;
921        font-size:12.0pt;
922        font-family:"Times New Roman",serif;
923        mso-fareast-font-family:"Times New Roman";
924        mso-fareast-theme-font:minor-fareast;}
925span.MsoIntenseReference
926        {mso-style-priority:32;
927        mso-style-unhide:no;
928        mso-style-qformat:yes;
929        font-variant:small-caps;
930        color:#C0504D;
931        mso-themecolor:accent2;
932        letter-spacing:.25pt;
933        font-weight:bold;
934        text-decoration:underline;
935        text-underline:single;}
936span.Heading1Char
937        {mso-style-name:"Heading 1 Char";
938        mso-style-priority:9;
939        mso-style-unhide:no;
940        mso-style-locked:yes;
941        mso-style-link:"Heading 1";
942        mso-ansi-font-size:24.0pt;
943        mso-bidi-font-size:24.0pt;
944        font-family:"Times New Roman",serif;
945        mso-ascii-font-family:"Times New Roman";
946        mso-fareast-font-family:"Times New Roman";
947        mso-fareast-theme-font:minor-fareast;
948        mso-hansi-font-family:"Times New Roman";
949        mso-bidi-font-family:"Times New Roman";
950        mso-font-kerning:18.0pt;
951        font-weight:bold;}
952span.Heading2Char
953        {mso-style-name:"Heading 2 Char";
954        mso-style-noshow:yes;
955        mso-style-priority:9;
956        mso-style-unhide:no;
957        mso-style-locked:yes;
958        mso-style-link:"Heading 2";
959        mso-ansi-font-size:18.0pt;
960        mso-bidi-font-size:18.0pt;
961        font-family:"Times New Roman",serif;
962        mso-ascii-font-family:"Times New Roman";
963        mso-fareast-font-family:"Times New Roman";
964        mso-fareast-theme-font:minor-fareast;
965        mso-hansi-font-family:"Times New Roman";
966        mso-bidi-font-family:"Times New Roman";
967        font-weight:bold;}
968span.Heading3Char
969        {mso-style-name:"Heading 3 Char";
970        mso-style-noshow:yes;
971        mso-style-priority:9;
972        mso-style-unhide:no;
973        mso-style-locked:yes;
974        mso-style-link:"Heading 3";
975        mso-ansi-font-size:13.5pt;
976        mso-bidi-font-size:13.5pt;
977        font-family:"Times New Roman",serif;
978        mso-ascii-font-family:"Times New Roman";
979        mso-fareast-font-family:"Times New Roman";
980        mso-fareast-theme-font:minor-fareast;
981        mso-hansi-font-family:"Times New Roman";
982        mso-bidi-font-family:"Times New Roman";
983        font-weight:bold;}
984span.Heading4Char
985        {mso-style-name:"Heading 4 Char";
986        mso-style-noshow:yes;
987        mso-style-priority:9;
988        mso-style-unhide:no;
989        mso-style-locked:yes;
990        mso-style-link:"Heading 4";
991        mso-ansi-font-size:13.0pt;
992        mso-bidi-font-size:13.0pt;
993        font-family:"Cambria",serif;
994        mso-ascii-font-family:Cambria;
995        mso-ascii-theme-font:major-latin;
996        mso-fareast-font-family:"Times New Roman";
997        mso-fareast-theme-font:major-fareast;
998        mso-hansi-font-family:Cambria;
999        mso-hansi-theme-font:major-latin;
1000        mso-bidi-font-family:"Times New Roman";
1001        mso-bidi-theme-font:major-bidi;
1002        color:#4F81BD;
1003        mso-themecolor:accent1;
1004        font-weight:bold;
1005        font-style:italic;}
1006span.Heading5Char
1007        {mso-style-name:"Heading 5 Char";
1008        mso-style-noshow:yes;
1009        mso-style-priority:9;
1010        mso-style-unhide:no;
1011        mso-style-locked:yes;
1012        mso-style-link:"Heading 5";
1013        mso-ansi-font-size:12.0pt;
1014        mso-bidi-font-size:12.0pt;
1015        font-family:"Times New Roman",serif;
1016        mso-ascii-font-family:"Times New Roman";
1017        mso-fareast-font-family:"Times New Roman";
1018        mso-fareast-theme-font:minor-fareast;
1019        mso-hansi-font-family:"Times New Roman";
1020        mso-bidi-font-family:"Times New Roman";
1021        color:#4F4FFF;
1022        font-weight:bold;}
1023span.HTMLPreformattedChar
1024        {mso-style-name:"HTML Preformatted Char";
1025        mso-style-noshow:yes;
1026        mso-style-priority:99;
1027        mso-style-unhide:no;
1028        mso-style-locked:yes;
1029        mso-style-link:"HTML Preformatted";
1030        mso-ansi-font-size:10.0pt;
1031        mso-bidi-font-size:10.0pt;
1032        font-family:"Courier New";
1033        mso-ascii-font-family:"Courier New";
1034        mso-fareast-font-family:"Times New Roman";
1035        mso-hansi-font-family:"Courier New";
1036        mso-bidi-font-family:"Courier New";}
1037p.msonormal0, li.msonormal0, div.msonormal0
1038        {mso-style-name:msonormal;
1039        mso-style-noshow:yes;
1040        mso-style-priority:99;
1041        mso-style-unhide:no;
1042        mso-margin-top-alt:auto;
1043        margin-right:0in;
1044        mso-margin-bottom-alt:auto;
1045        margin-left:0in;
1046        mso-pagination:widow-orphan;
1047        font-size:12.0pt;
1048        font-family:"Times New Roman",serif;
1049        mso-fareast-font-family:"Times New Roman";
1050        mso-fareast-theme-font:minor-fareast;}
1051span.DocumentMapChar
1052        {mso-style-name:"Document Map Char";
1053        mso-style-noshow:yes;
1054        mso-style-priority:99;
1055        mso-style-unhide:no;
1056        mso-style-locked:yes;
1057        mso-style-link:"Document Map";
1058        mso-ansi-font-size:8.0pt;
1059        mso-bidi-font-size:8.0pt;
1060        font-family:"Tahoma",sans-serif;
1061        mso-ascii-font-family:Tahoma;
1062        mso-fareast-font-family:"Times New Roman";
1063        mso-fareast-theme-font:minor-fareast;
1064        mso-hansi-font-family:Tahoma;
1065        mso-bidi-font-family:Tahoma;}
1066span.BalloonTextChar
1067        {mso-style-name:"Balloon Text Char";
1068        mso-style-noshow:yes;
1069        mso-style-priority:99;
1070        mso-style-unhide:no;
1071        mso-style-locked:yes;
1072        mso-style-link:"Balloon Text";
1073        mso-ansi-font-size:8.0pt;
1074        mso-bidi-font-size:8.0pt;
1075        font-family:"Tahoma",sans-serif;
1076        mso-ascii-font-family:Tahoma;
1077        mso-fareast-font-family:"Times New Roman";
1078        mso-fareast-theme-font:minor-fareast;
1079        mso-hansi-font-family:Tahoma;
1080        mso-bidi-font-family:Tahoma;}
1081span.GSAS-IItextChar
1082        {mso-style-name:"GSAS-II text Char";
1083        mso-style-unhide:no;
1084        mso-style-locked:yes;
1085        mso-style-link:"GSAS-II text";
1086        mso-ansi-font-size:12.0pt;
1087        mso-bidi-font-size:12.0pt;
1088        font-family:"Times New Roman",serif;
1089        mso-ascii-font-family:"Times New Roman";
1090        mso-fareast-font-family:"Times New Roman";
1091        mso-fareast-theme-font:minor-fareast;
1092        mso-hansi-font-family:"Times New Roman";
1093        mso-bidi-font-family:Calibri;
1094        mso-bidi-theme-font:minor-latin;
1095        font-weight:bold;
1096        mso-bidi-font-weight:normal;}
1097p.GSAS-IItext, li.GSAS-IItext, div.GSAS-IItext
1098        {mso-style-name:"GSAS-II text";
1099        mso-style-noshow:yes;
1100        mso-style-priority:99;
1101        mso-style-unhide:no;
1102        mso-style-link:"GSAS-II text Char";
1103        margin:0in;
1104        margin-bottom:.0001pt;
1105        mso-pagination:widow-orphan;
1106        font-size:12.0pt;
1107        font-family:"Calibri",sans-serif;
1108        mso-ascii-font-family:Calibri;
1109        mso-ascii-theme-font:minor-latin;
1110        mso-fareast-font-family:"Times New Roman";
1111        mso-fareast-theme-font:minor-fareast;
1112        mso-hansi-font-family:Calibri;
1113        mso-hansi-theme-font:minor-latin;
1114        mso-bidi-font-family:Calibri;
1115        mso-bidi-theme-font:minor-latin;
1116        font-weight:bold;
1117        mso-bidi-font-weight:normal;}
1118span.SpellE
1119        {mso-style-name:"";
1120        mso-spl-e:yes;}
1121span.GramE
1122        {mso-style-name:"";
1123        mso-gram-e:yes;}
1124.MsoChpDefault
1125        {mso-style-type:export-only;
1126        mso-default-props:yes;
1127        font-size:10.0pt;
1128        mso-ansi-font-size:10.0pt;
1129        mso-bidi-font-size:10.0pt;
1130        font-family:"Calibri",sans-serif;
1131        mso-ascii-font-family:Calibri;
1132        mso-ascii-theme-font:minor-latin;
1133        mso-fareast-font-family:Calibri;
1134        mso-fareast-theme-font:minor-latin;
1135        mso-hansi-font-family:Calibri;
1136        mso-hansi-theme-font:minor-latin;
1137        mso-bidi-font-family:"Times New Roman";
1138        mso-bidi-theme-font:minor-bidi;}
1139@page WordSection1
1140        {size:8.5in 11.0in;
1141        margin:1.0in 1.0in 1.0in 1.0in;
1142        mso-header-margin:.5in;
1143        mso-footer-margin:.5in;
1144        mso-paper-source:0;}
1145div.WordSection1
1146        {page:WordSection1;}
1147 /* List Definitions */
1148 @list l0
1149        {mso-list-id:202911215;
1150        mso-list-type:hybrid;
1151        mso-list-template-ids:-373133466 -1909277668 67698713 67698715 67698703 67698713 67698715 67698703 67698713 67698715;}
1152@list l0:level1
1153        {mso-level-tab-stop:none;
1154        mso-level-number-position:left;
1155        margin-left:.25in;
1156        text-indent:-.25in;}
1157@list l0:level2
1158        {mso-level-number-format:alpha-lower;
1159        mso-level-tab-stop:none;
1160        mso-level-number-position:left;
1161        margin-left:.75in;
1162        text-indent:-.25in;}
1163@list l0:level3
1164        {mso-level-number-format:roman-lower;
1165        mso-level-tab-stop:none;
1166        mso-level-number-position:right;
1167        margin-left:1.25in;
1168        text-indent:-9.0pt;}
1169@list l0:level4
1170        {mso-level-tab-stop:none;
1171        mso-level-number-position:left;
1172        margin-left:1.75in;
1173        text-indent:-.25in;}
1174@list l0:level5
1175        {mso-level-number-format:alpha-lower;
1176        mso-level-tab-stop:none;
1177        mso-level-number-position:left;
1178        margin-left:2.25in;
1179        text-indent:-.25in;}
1180@list l0:level6
1181        {mso-level-number-format:roman-lower;
1182        mso-level-tab-stop:none;
1183        mso-level-number-position:right;
1184        margin-left:2.75in;
1185        text-indent:-9.0pt;}
1186@list l0:level7
1187        {mso-level-tab-stop:none;
1188        mso-level-number-position:left;
1189        margin-left:3.25in;
1190        text-indent:-.25in;}
1191@list l0:level8
1192        {mso-level-number-format:alpha-lower;
1193        mso-level-tab-stop:none;
1194        mso-level-number-position:left;
1195        margin-left:3.75in;
1196        text-indent:-.25in;}
1197@list l0:level9
1198        {mso-level-number-format:roman-lower;
1199        mso-level-tab-stop:none;
1200        mso-level-number-position:right;
1201        margin-left:4.25in;
1202        text-indent:-9.0pt;}
1203@list l1
1204        {mso-list-id:359747963;
1205        mso-list-type:hybrid;
1206        mso-list-template-ids:927871442 -757201862 67698713 67698715 67698703 67698713 67698715 67698703 67698713 67698715;}
1207@list l1:level1
1208        {mso-level-tab-stop:none;
1209        mso-level-number-position:left;
1210        margin-left:.25in;
1211        text-indent:-.25in;}
1212@list l1:level2
1213        {mso-level-number-format:alpha-lower;
1214        mso-level-tab-stop:none;
1215        mso-level-number-position:left;
1216        margin-left:.75in;
1217        text-indent:-.25in;}
1218@list l1:level3
1219        {mso-level-number-format:roman-lower;
1220        mso-level-tab-stop:none;
1221        mso-level-number-position:right;
1222        margin-left:1.25in;
1223        text-indent:-9.0pt;}
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1551
1552<body lang=EN-US link=blue vlink=purple style='tab-interval:.5in'>
1553
1554<div class=WordSection1>
1555
1556<h1>Magnetic Structures in GSAS-II - V</h1>
1557
1558<h2>Introduction</h2>
1559
1560<p class=MsoNormal>In this tutorial, we will show how GSAS-II makes use of the
1561Bilbao crystallographic server (<a href="http://www.cryst.ehu.es/">www.cryst.ehu.es/</a>)
1562<i style='mso-bidi-font-style:normal'>Magnetic Symmetry and Applications</i>
1563routine k-SUBGROUPSMAG (<a
1564href="http://iopscience.iop.org/0953-8984/28/28/286001"><span style='font-size:
156510.0pt;font-family:"Arial",sans-serif'>Perez-Mato, JM; <span class=SpellE>Gallego</span>,
1566SV; <span class=SpellE>Elcoro</span>, L; <span class=SpellE>Tasci</span>, E and
1567<span class=SpellE>Aroyo</span>, MI, <i>J. of Phys.: <span class=SpellE>Condens</span>
1568Matter</i> (2016), <b>28</b>:28601</span></a>) to determine a magnetic crystal
1569structure with two non-zero propagation vectors. If you have not done so
1570already, you may wish to do the Simple Magnetic Structures tutorial first as it
1571contains some background information that will not be covered here. It is also
1572helpful to do parts I - IV of the series of Magnetic Structures tutorials. To
1573make this work, your computer must have an internet connection for GSAS-II to
1574access this site. (We will supply the project file that results after
1575k-SUBGROUPSMAG is called in case you lack internet access).</p>
1576
1577<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shapetype
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1600</v:shape><![endif]--><![if !vml]><img border=0 width=478 height=637
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1602
1603<p class=MsoNormal>In this tutorial we will be examining Mn<sub>3</sub>O<sub>4</sub>
1604(<span class=SpellE>hausmannite</span>), which shows two apparent magnetic
1605phase transitions between the paramagnetic phase above T<sub>N</sub> = 41K and
1606the lowest temperature explored (4.7K). The paramagnetic phase of Mn<sub>3</sub>O<sub>4</sub>
1607is a tetragonal distortion of the cubic spinel structure (drawing above) with
1608space group I4<sub>1</sub>/<span class=SpellE>amd</span>, a=5.765 and c=9.442 Å
1609at room temperature.<span style='mso-spacerun:yes'>  </span>Time-of-flight
1610(TOF) neutron powder diffraction data of the paramagnetic phase was collected
1611on POWGEN (SNS, Oak Ridge National Laboratory) at 60K and the magnetic phase at
161210K with 2 frames of data for each. The magnetic structure was originally
1613determined by <span style='font-size:11.5pt'>Boucher, et al. (Boucher, B.,
1614Buhl, R. &amp; Perrin, M. (1971), J. Phys. Chem. Solids, 32, 2429-2437) and
1615reexamined by Jensen &amp; Nielsen (Jensen, J.B. &amp; Nielsen, O.V. J. Phys.
1616C: Solid State Phys. (1974), 7, 409-424). We will first refine the paramagnetic
1617phase and use that as the starting point for the magnetic structure determination.
1618As we will see the magnetic space group is a subgroup of I4<sub>1</sub>/<span
1619class=SpellE>amd</span> by both a loss the body centering symmetry and a unit
1620cell doubling along one of the equivalent tetragonal <span class=SpellE>a<span
1621class=GramE>,b</span></span>-axes. </span>We will use k-SUBGROUPSMAG to help
1622sort this out. NB: the <span class=SpellE>Bilboa</span> MAGNDATA data base
1623contains an entry for Mn<sub>3</sub>O<sub>4</sub> (#1.1), but it is for a
1624different phase of this material and is thus unrelated to this tutorial.</p>
1625
1626<p class=MsoNormal><o:p>&nbsp;</o:p></p>
1627
1628<p class=MsoNormal>If you have not done so already, start GSAS-II (make sure
1629about the internet connection!).</p>
1630
1631<h1>Refinement of paramagnetic Mn<sub>3</sub>O<sub>4</sub></h1>
1632
1633<h2><span style='mso-spacerun:yes'> </span>Step 1. Read in the data files</h2>
1634
1635<p class=MsoListParagraphCxSpFirst style='margin-left:.25in;mso-add-space:auto;
1636text-indent:-.25in;mso-list:l2 level1 lfo2'><![if !supportLists]><span
1637style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span
1638style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Use
1639the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1640mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1641minor-latin'>Import/Powder Data/from TOPAS <span class=SpellE>xye</span> or
1642Fit2D chi file</span></b> menu item to read the data file into the current
1643GSAS-II project. This read option is set to read the <span class=SpellE><b
1644style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1645mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1646minor-latin'>xye</span></b></span> format (angles in degrees) used by <span
1647class=SpellE>Topas</span>, etc.<span style='mso-spacerun:yes'>  </span>Because
1648you used <span style='mso-fareast-font-family:Calibri;mso-fareast-theme-font:
1649minor-latin'>the </span><b style='mso-bidi-font-weight:normal'><span
1650style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1651mso-fareast-font-family:Calibri;mso-fareast-theme-font:minor-latin;mso-hansi-theme-font:
1652minor-latin'>Help/Download tutorial</span></b><span style='mso-fareast-font-family:
1653Calibri;mso-fareast-theme-font:minor-latin'> menu entry to open this page and
1654downloaded the exercise files (recommended), then the </span><b
1655style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1656mso-ascii-theme-font:minor-latin;mso-fareast-font-family:Calibri;mso-fareast-theme-font:
1657minor-latin;mso-hansi-theme-font:minor-latin'>Magnetic-V/data/...</span></b><span
1658style='mso-fareast-font-family:Calibri;mso-fareast-theme-font:minor-latin'>
1659entry will bring you to the location where the files have been downloaded. (It
1660is also possible to download them manually from <a
1661href="https://subversion.xray.aps.anl.gov/pyGSAS/Tutorials/Magnetic-V/data/">https://subversion.xray.aps.anl.gov/pyGSAS/Tutorials/Magnetic-V/data/</a>.
1662In this case you will need to navigate to the download location manually.)<br>
1663For this tutorial you will see the data file in the file browser, because the
1664extensions on data files are the expected ones.</span></p>
1665
1666<p class=MsoListParagraphCxSpLast style='margin-left:.25in;mso-add-space:auto;
1667text-indent:-.25in;mso-list:l2 level1 lfo2'><![if !supportLists]><span
1668style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>2.<span
1669style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Select
1670the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1671mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1672minor-latin'>PG3_20256-2_60K.xye </span></b><span style='font-family:"Calibri",sans-serif;
1673mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1674minor-latin'>data</span> file in the first dialog and press <b
1675style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1676mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1677minor-latin'>Open</span></b>. There will be a Dialog box asking <span
1678class=GramE><b style='mso-bidi-font-weight:normal'><span style='font-family:
1679"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
1680minor-latin;mso-bidi-theme-font:minor-latin'>Is</span></b></span><b
1681style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1682mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1683minor-latin'> this the file you want?</span></b> Press <span class=GramE><b
1684style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1685mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1686minor-latin'>Yes</span></b></span> button to proceed. <b style='mso-bidi-font-weight:
1687normal'>NB:</b> Don’t be tempted to read both data sets at once. The problem
1688with the <span class=SpellE>xye</span> format is that it has no provision for
1689identifying the instrument parameter file or the frame (“Bank”) number of the
1690data. If you did read both, then GSAS-II would use the <span class=SpellE>instprm</span>
1691file read in the next step and apply it inappropriately to both data sets. One
1692can recover from this error by selecting Instrument parameters and doing
1693Operations/Load parameters with the correct file. Since this data file does not
1694define an instrument parameter file, a file dialog will appear for you to
1695select the correct instrument parameter file. Select <b style='mso-bidi-font-weight:
1696normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1697minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Bank
16982.instprm</span></b>; you may have to change the file type in the file
1699selection Dialog box to <b style='mso-bidi-font-weight:normal'><span
1700style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1701mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>GSAS-II <span
1702class=SpellE>instprm</span> file</span></b> to see it. At this point the <b
1703style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1704mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1705minor-latin'>GSAS-II data tree</span></b> window will have several entries </p>
1706
1707<p class=MsoNormal style='margin-left:.25in'><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1708 id="Picture_x0020_2" o:spid="_x0000_i1068" type="#_x0000_t75" style='width:339pt;
1709 height:214.5pt;visibility:visible;mso-wrap-style:square'>
1710 <v:imagedata src="Magnetic-V_files/image003.png" o:title=""/>
1711</v:shape><![endif]--><![if !vml]><img border=0 width=452 height=286
1712src="Magnetic-V_files/image004.gif" v:shapes="Picture_x0020_2"><![endif]></span></p>
1713
1714<p class=MsoNormal style='margin-left:.25in'><span class=GramE>and</span> the
1715plot window will show the powder pattern</p>
1716
1717<p class=MsoNormal style='margin-left:.25in'><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1718 id="Picture_x0020_3" o:spid="_x0000_i1067" type="#_x0000_t75" style='width:341.25pt;
1719 height:303pt;visibility:visible;mso-wrap-style:square'>
1720 <v:imagedata src="Magnetic-V_files/image005.png" o:title=""/>
1721</v:shape><![endif]--><![if !vml]><img border=0 width=455 height=404
1722src="Magnetic-V_files/image006.gif" v:shapes="Picture_x0020_3"><![endif]></span></p>
1723
1724<p class=MsoNormal style='margin-left:.25in'><span class=GramE>which</span>
1725covers the d-spacing range 0.4-4.545 Å. This is the high resolution frame for
1726POWGEN and is collected by a selected setting of the beam choppers. Go to <b
1727style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1728mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1729minor-latin'>Limits</span></b></p>
1730
1731<p class=MsoNormal style='margin-left:.25in'><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1732 id="Picture_x0020_4" o:spid="_x0000_i1066" type="#_x0000_t75" style='width:340.5pt;
1733 height:189pt;visibility:visible;mso-wrap-style:square'>
1734 <v:imagedata src="Magnetic-V_files/image007.png" o:title=""/>
1735</v:shape><![endif]--><![if !vml]><img border=0 width=454 height=252
1736src="Magnetic-V_files/image008.gif" v:shapes="Picture_x0020_4"><![endif]></span></p>
1737
1738<p class=MsoNormal style='margin-left:.25in'>We want to remove the
1739uninteresting high TOF part and limit the low TOF to something reasonable. I
1740used <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1741mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1742minor-latin'>12500</span></b> and <b style='mso-bidi-font-weight:normal'><span
1743style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1744mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>75000</span></b>;
1745the lower one corresponds to d<sub>min</sub>~0.55 Å and the upper one is just
1746beyond the last visible peak. Now we have to read the other frame.</p>
1747
1748<p class=MsoListParagraphCxSpFirst style='margin-left:.25in;mso-add-space:auto;
1749text-indent:-.25in;mso-list:l2 level1 lfo2'><![if !supportLists]><span
1750style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>3.<span
1751style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Do
1752<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1753mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1754minor-latin'>Import/Powder Data/from TOPAS <span class=SpellE>xye</span> or
1755Fit2D chi file</span></b> and select the <b style='mso-bidi-font-weight:normal'><span
1756style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1757mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>PG3_20269-4_60K.xye
1758</span></b><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1759minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>data</span>
1760file in the first dialog and press <b style='mso-bidi-font-weight:normal'><span
1761style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1762mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Open</span></b>.
1763There will be a Dialog box asking <span class=GramE><b style='mso-bidi-font-weight:
1764normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1765minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Is</span></b></span><b
1766style='mso-bidi-font-weight:normal'><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'> this the file you want?</span></b> Press <span class=GramE><b
1769style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1770mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1771minor-latin'>Yes</span></b></span> button to proceed.</p>
1772
1773<p class=MsoListParagraphCxSpLast style='margin-left:.25in;mso-add-space:auto;
1774text-indent:-.25in;mso-list:l2 level1 lfo2'><![if !supportLists]><span
1775style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>4.<span
1776style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Since
1777this data file does not define an instrument parameter file, a file dialog will
1778appear for you to select the correct instrument parameter file. Select <b
1779style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1780mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1781minor-latin'>Bank 4.instprm</span></b>; you may have to change the file type in
1782the file selection Dialog box to <b style='mso-bidi-font-weight:normal'><span
1783style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1784mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>GSAS-II <span
1785class=SpellE>instprm</span> file</span></b> to see it. At this point the <b
1786style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1787mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1788minor-latin'>GSAS-II data tree</span></b> window will have more entries </p>
1789
1790<p class=MsoNormal style='margin-left:.25in'><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1791 id="Picture_x0020_5" o:spid="_x0000_i1065" type="#_x0000_t75" style='width:341.25pt;
1792 height:352.5pt;visibility:visible;mso-wrap-style:square'>
1793 <v:imagedata src="Magnetic-V_files/image009.png" o:title=""/>
1794</v:shape><![endif]--><![if !vml]><img border=0 width=455 height=470
1795src="Magnetic-V_files/image010.gif" v:shapes="Picture_x0020_5"><![endif]></span></p>
1796
1797<p class=MsoNormal style='margin-left:.25in'>And the plot will show this larger
1798d-spacing (1.15-9.0 Å) frame collected with a different set of chopper
1799settings. Notice that there is now a peak (d=4.94 Å) which was beyond the range
1800of the other frame. Go to <b style='mso-bidi-font-weight:normal'><span
1801style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1802mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Limits</span></b>
1803for this data set and set the upper limit to 125000; leave the lower limit as
1804it is.</p>
1805
1806<h2>Step 2. Read in the chemical structure for Mn<sub>3</sub>O<sub>4</sub> (<span
1807class=SpellE>hausmannite</span>)</h2>
1808
1809<p class=MsoListParagraphCxSpFirst style='margin-left:.25in;mso-add-space:auto;
1810text-indent:-.25in;mso-list:l4 level1 lfo4'><![if !supportLists]><span
1811style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span
1812style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Use
1813the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1814mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1815minor-latin'>Import/Phase/from CIF file</span></b> menu item to read the phase
1816information for Mn<sub>3</sub>O<sub>4</sub> into the current GSAS-II project.
1817This read option is set to read Crystallographic Information Files (CIF). Other
1818submenu items will read phase information in other formats.<span
1819style='mso-spacerun:yes'>  </span>Because you used <span style='mso-fareast-font-family:
1820Calibri;mso-fareast-theme-font:minor-latin'>the </span><b style='mso-bidi-font-weight:
1821normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1822minor-latin;mso-fareast-font-family:Calibri;mso-fareast-theme-font:minor-latin;
1823mso-hansi-theme-font:minor-latin'>Help/Download tutorial</span></b><span
1824style='mso-fareast-font-family:Calibri;mso-fareast-theme-font:minor-latin'>
1825menu entry to open this page and downloaded the exercise files (recommended),
1826then the </span><b style='mso-bidi-font-weight:normal'><span style='font-family:
1827"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-fareast-font-family:
1828Calibri;mso-fareast-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Magnetic-V/data/...</span></b><span
1829style='mso-fareast-font-family:Calibri;mso-fareast-theme-font:minor-latin'>
1830entry will bring you to the location where the files have been downloaded. (It
1831is also possible to download them manually from <a
1832href="https://subversion.xray.aps.anl.gov/pyGSAS/Tutorials/Magnetic-V/data/">https://subversion.xray.aps.anl.gov/pyGSAS/Tutorials/Magnetic-V/data/</a>.
1833In this case you will need to navigate to the download location manually.)</span></p>
1834
1835<p class=MsoListParagraphCxSpLast style='margin-left:.25in;mso-add-space:auto;
1836text-indent:-.25in;mso-list:l4 level1 lfo4'><![if !supportLists]><span
1837style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>2.<span
1838style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Select
1839the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1840mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1841minor-latin'>Mn3O4-Hausmannite.cif</span></b><span style='font-family:"Calibri",sans-serif;
1842mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1843minor-latin'> data</span> file in the first dialog and press <b
1844style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1845mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1846minor-latin'>Open</span></b>. There will be a Dialog box asking <span
1847class=GramE><b style='mso-bidi-font-weight:normal'><span style='font-family:
1848"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
1849minor-latin;mso-bidi-theme-font:minor-latin'>Is</span></b></span><b
1850style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1851mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1852minor-latin'> this the file you want?</span></b> Press <span class=GramE><b
1853style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1854mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1855minor-latin'>Yes</span></b></span> button to proceed. You will get the
1856opportunity to change the phase name next (I took out the space!); press <b
1857style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1858mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1859minor-latin'>OK</span></b> to continue.</p>
1860
1861<p class=MsoNormal>Next is the histogram selection window; this connects the
1862phase to the data so it can be used in subsequent calculations.<span
1863style='mso-no-proof:yes'> </span>Select the histograms (or press <b
1864style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1865mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1866minor-latin'>Set All</span></b>) and press <b style='mso-bidi-font-weight:normal'><span
1867style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1868mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>OK</span></b>.
1869The General tab for the phase is shown next<br>
1870<span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_6"
1871 o:spid="_x0000_i1064" type="#_x0000_t75" style='width:362.25pt;height:201pt;
1872 visibility:visible;mso-wrap-style:square'>
1873 <v:imagedata src="Magnetic-V_files/image011.png" o:title=""/>
1874</v:shape><![endif]--><![if !vml]><img border=0 width=483 height=268
1875src="Magnetic-V_files/image012.gif" v:shapes="Picture_x0020_6"><![endif]></span></p>
1876
1877<h3>Step 3. Structure refinement</h3>
1878
1879<p class=MsoNormal>We are now ready for initial refinement of scale and
1880background. Do <b style='mso-bidi-font-weight:normal'><span style='font-family:
1881"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
1882minor-latin;mso-bidi-theme-font:minor-latin'>Calculate/Refine</span></b> from
1883the main menu; a File Selection dialog will appear wanting a file name for your
1884project. I used <b style='mso-bidi-font-weight:normal'><span style='font-family:
1885"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
1886minor-latin;mso-bidi-theme-font:minor-latin'>Mn3O4 60K</span></b>; the
1887refinement proceeded quickly. The fit is ok for a start (<span class=SpellE>wR</span>
1888~23%), mostly from poorly fitting background; select <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'>Background</span></b>
1891for both PWDR data sets and change the number of terms to 6. Then go to the <b
1892style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1893mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1894minor-latin'>Mn3O4</span></b> phase and set the lattice parameter refinement.
1895Do <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1896mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1897minor-latin'>Calculate/Refine</span></b>; the residual will be much improved (<span
1898class=SpellE>wR</span>=13.4%). Finally, go to the <b style='mso-bidi-font-weight:
1899normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1900minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Atoms</span></b>
1901tab and set refinement flags <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'>XU</span></b>
1904for all atoms. Do <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'>Calculate/Refine</span></b>;
1907the residual will be a bit better (<span class=SpellE>wR</span> = 10.16%). This
1908is a pretty good fit; we should be able to get as good a fit with the magnetic
1909structure. We are done with this step; <span class=GramE><b style='mso-bidi-font-weight:
1910normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1911minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Save</span></b></span>
1912the project &amp; close GSAS-II; we will use this phase information for the
1913magnetic structure study.</p>
1914
1915<h1>The magnetic structure of Mn<sub>3</sub>O<sub>4</sub> at 10K</h1>
1916
1917<h2>Step 1. Read in the data files</h2>
1918
1919<p class=MsoNormal>If you have not done so already, start GSAS-II (make sure
1920about the internet connection!).</p>
1921
1922<p class=MsoListParagraphCxSpFirst style='margin-left:.25in;mso-add-space:auto;
1923text-indent:-.25in;mso-list:l3 level1 lfo6'><![if !supportLists]><span
1924style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span
1925style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Use
1926the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1927mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1928minor-latin'>Import/Powder Data/from TOPAS <span class=SpellE>xye</span> or
1929Fit2D chi file</span></b> menu item to read the data file into the current
1930GSAS-II project. This read option is set to read the <span class=SpellE><b
1931style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1932mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1933minor-latin'>xye</span></b></span> format (angles in degrees) used by <span
1934class=SpellE>Topas</span>, etc.<span style='mso-spacerun:yes'>  </span>Because
1935you used <span style='mso-fareast-font-family:Calibri;mso-fareast-theme-font:
1936minor-latin'>the </span><b style='mso-bidi-font-weight:normal'><span
1937style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1938mso-fareast-font-family:Calibri;mso-fareast-theme-font:minor-latin;mso-hansi-theme-font:
1939minor-latin'>Help/Download tutorial</span></b><span style='mso-fareast-font-family:
1940Calibri;mso-fareast-theme-font:minor-latin'> menu entry to open this page and
1941downloaded the exercise files (recommended), then the </span><b
1942style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1943mso-ascii-theme-font:minor-latin;mso-fareast-font-family:Calibri;mso-fareast-theme-font:
1944minor-latin;mso-hansi-theme-font:minor-latin'>Magnetic-V/data/...</span></b><span
1945style='mso-fareast-font-family:Calibri;mso-fareast-theme-font:minor-latin'>
1946entry will bring you to the location where the files have been downloaded. (It
1947is also possible to download them manually from <a
1948href="https://subversion.xray.aps.anl.gov/pyGSAS/Tutorials/Magnetic-V/data/">https://subversion.xray.aps.anl.gov/pyGSAS/Tutorials/Magnetic-V/data/</a>.
1949In this case you will need to navigate to the download location manually.)<br>
1950For this tutorial you will see the data file in the file browser, because the
1951extensions on data files are the expected ones.</span></p>
1952
1953<p class=MsoListParagraphCxSpMiddle style='margin-left:.25in;mso-add-space:
1954auto;text-indent:-.25in;mso-list:l3 level1 lfo6'><![if !supportLists]><span
1955style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>2.<span
1956style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Select
1957the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1958mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1959minor-latin'>PG3_20254-2_10K.xye </span></b><span style='font-family:"Calibri",sans-serif;
1960mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1961minor-latin'>data</span> file in the first dialog and press <b
1962style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1963mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1964minor-latin'>Open</span></b>. There will be a Dialog box asking <span
1965class=GramE><b style='mso-bidi-font-weight:normal'><span style='font-family:
1966"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
1967minor-latin;mso-bidi-theme-font:minor-latin'>Is</span></b></span><b
1968style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1969mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1970minor-latin'> this the file you want?</span></b> Press <span class=GramE><b
1971style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1972mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1973minor-latin'>Yes</span></b></span> button to proceed. <b style='mso-bidi-font-weight:
1974normal'>NB:</b> Don’t be tempted to read both data sets at once. The problem
1975with the <span class=SpellE>xye</span> format is that it has no provision for
1976identifying the instrument parameter file or the frame (“Bank”) number of the
1977data. If you did read both, then GSAS-II would use the <span class=SpellE>instprm</span>
1978file read in the next step and apply it inappropriately to both data sets. One
1979can recover from this error by selecting Instrument parameters and doing
1980Operations/Load parameters with the correct file.</p>
1981
1982<p class=MsoListParagraphCxSpLast style='margin-left:.25in;mso-add-space:auto;
1983text-indent:-.25in;mso-list:l3 level1 lfo6'><![if !supportLists]><span
1984style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>3.<span
1985style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Since
1986this data file does not define an instrument parameter file, a file dialog will
1987appear for you to select the correct instrument parameter file. Select <b
1988style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1989mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1990minor-latin'>Bank 2.instprm</span></b>; you may have to change the file type in
1991the file selection Dialog box to <b style='mso-bidi-font-weight:normal'><span
1992style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1993mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>GSAS-II <span
1994class=SpellE>instprm</span> file</span></b> to see it. At this point the <b
1995style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1996mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1997minor-latin'>GSAS-II data tree</span></b> window will have several entries </p>
1998
1999<p class=MsoNormal style='margin-left:.25in'><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2000 id="Picture_x0020_7" o:spid="_x0000_i1063" type="#_x0000_t75" style='width:343.5pt;
2001 height:217.5pt;visibility:visible;mso-wrap-style:square'>
2002 <v:imagedata src="Magnetic-V_files/image013.png" o:title=""/>
2003</v:shape><![endif]--><![if !vml]><img border=0 width=458 height=290
2004src="Magnetic-V_files/image014.gif" v:shapes="Picture_x0020_7"><![endif]></span></p>
2005
2006<p class=MsoNormal style='margin-left:.25in'><span class=GramE>and</span> the
2007plot window will show the powder pattern</p>
2008
2009<p class=MsoNormal style='margin-left:.25in'><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2010 id="Picture_x0020_12" o:spid="_x0000_i1062" type="#_x0000_t75" style='width:344.25pt;
2011 height:305.25pt;visibility:visible;mso-wrap-style:square'>
2012 <v:imagedata src="Magnetic-V_files/image015.png" o:title=""/>
2013</v:shape><![endif]--><![if !vml]><img border=0 width=459 height=407
2014src="Magnetic-V_files/image016.gif" v:shapes="Picture_x0020_12"><![endif]></span></p>
2015
2016<p class=MsoNormal style='margin-left:.25in'><span class=GramE>which</span>
2017covers the d-spacing range 0.4-4.545 Å. This is the high resolution frame for
2018POWGEN and is collected by a selected setting of the beam choppers. Go to <b
2019style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2020mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2021minor-latin'>Limits</span></b></p>
2022
2023<p class=MsoNormal style='margin-left:.25in'><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2024 id="Picture_x0020_9" o:spid="_x0000_i1061" type="#_x0000_t75" style='width:340.5pt;
2025 height:189pt;visibility:visible;mso-wrap-style:square'>
2026 <v:imagedata src="Magnetic-V_files/image007.png" o:title=""/>
2027</v:shape><![endif]--><![if !vml]><img border=0 width=454 height=252
2028src="Magnetic-V_files/image017.gif" v:shapes="Picture_x0020_9"><![endif]></span></p>
2029
2030<p class=MsoNormal style='margin-left:.25in'>We want to remove the partial peak
2031at high TOF and limit the low TOF to something reasonable. I used <b
2032style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2033mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2034minor-latin'>12500</span></b> 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'>100000</span></b>;
2037the lower one corresponds to d<sub>min</sub>~0.55 Å and the upper one is just
2038excludes the last visible peak. Now we have to read the other frame.</p>
2039
2040<p class=MsoListParagraphCxSpFirst style='margin-left:.25in;mso-add-space:auto;
2041text-indent:-.25in;mso-list:l3 level1 lfo6'><![if !supportLists]><span
2042style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>4.<span
2043style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Do
2044<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2045mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2046minor-latin'>Import/Powder Data/from TOPAS <span class=SpellE>xye</span> or
2047Fit2D chi file</span></b> and select the <b style='mso-bidi-font-weight:normal'><span
2048style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2049mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>PG3_20255-4_10K.xye
2050</span></b><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2051minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>data</span>
2052file in the first dialog and press <b style='mso-bidi-font-weight:normal'><span
2053style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2054mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Open</span></b>.
2055There will be a Dialog box asking <span class=GramE><b style='mso-bidi-font-weight:
2056normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2057minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Is</span></b></span><b
2058style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2059mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2060minor-latin'> this the file you want?</span></b> Press <span class=GramE><b
2061style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2062mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2063minor-latin'>Yes</span></b></span> button to proceed.</p>
2064
2065<p class=MsoListParagraphCxSpLast style='margin-left:.25in;mso-add-space:auto;
2066text-indent:-.25in;mso-list:l3 level1 lfo6'><![if !supportLists]><span
2067style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>5.<span
2068style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Since
2069this data file does not define an instrument parameter file, a file dialog will
2070appear for you to select the correct instrument parameter file. Select <b
2071style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2072mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2073minor-latin'>Bank 4.instprm</span></b>; you may have to change the file type in
2074the file selection Dialog box to <b style='mso-bidi-font-weight:normal'><span
2075style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2076mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>GSAS-II <span
2077class=SpellE>instprm</span> file</span></b> to see it. At this point the <b
2078style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2079mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2080minor-latin'>GSAS-II data tree</span></b> window will have more entries </p>
2081
2082<p class=MsoNormal style='margin-left:.25in'><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2083 id="Picture_x0020_10" o:spid="_x0000_i1060" type="#_x0000_t75" style='width:342pt;
2084 height:5in;visibility:visible;mso-wrap-style:square'>
2085 <v:imagedata src="Magnetic-V_files/image018.png" o:title=""/>
2086</v:shape><![endif]--><![if !vml]><img border=0 width=456 height=480
2087src="Magnetic-V_files/image019.gif" v:shapes="Picture_x0020_10"><![endif]></span></p>
2088
2089<p class=MsoNormal style='margin-left:.25in'>And the plot will show this larger
2090d-spacing (1.15-9.0 Å) frame collected with a different set of chopper
2091settings. Notice that there is now a peak (d=4.94 Å) which was beyond the range
2092of the other frame. Go to Limits for this data set and set the upper limit to <b
2093style='mso-bidi-font-weight:normal'>125000</b>; leave the lower limit as it is.</p>
2094
2095<h3>Step 2. Read in the chemical structure for Mn<sub>3</sub>O<sub>4</sub> at
209660K</h3>
2097
2098<p class=MsoListParagraphCxSpFirst style='margin-left:.25in;mso-add-space:auto;
2099text-indent:-.25in;mso-list:l0 level1 lfo8'><![if !supportLists]><span
2100style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span
2101style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Use
2102the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2103mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2104minor-latin'>Import/Phase/from GSAS-II <span class=SpellE>gpx</span> file</span></b>
2105menu item to read the phase information for Mn<sub>3</sub>O<sub>4</sub> into
2106the current GSAS-II project. The file you want is the one from the 1<sup>st</sup>
2107part of this tutorial and should be in your current directory. This read option
2108is set to read from other GSAS-II project files. Other submenu items can read
2109phase information in other formats.<span style='mso-spacerun:yes'>  </span></p>
2110
2111<p class=MsoListParagraphCxSpLast style='margin-left:.25in;mso-add-space:auto;
2112text-indent:-.25in;mso-list:l0 level1 lfo8'><![if !supportLists]><span
2113style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>2.<span
2114style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Select
2115the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2116mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2117minor-latin'>Mn3O4 60K.gpx</span></b><span style='font-family:"Calibri",sans-serif;
2118mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2119minor-latin'> data</span> file in the first dialog and press <b
2120style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2121mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2122minor-latin'>Open</span></b>. There will be a Dialog box asking <span
2123class=GramE><b style='mso-bidi-font-weight:normal'><span style='font-family:
2124"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
2125minor-latin;mso-bidi-theme-font:minor-latin'>Is</span></b></span><b
2126style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2127mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2128minor-latin'> this the file you want?</span></b> Press <span class=GramE><b
2129style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2130mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2131minor-latin'>Yes</span></b></span> button to proceed. You will get the
2132opportunity to change the phase name next; press <b style='mso-bidi-font-weight:
2133normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2134minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>OK</span></b>
2135to continue.</p>
2136
2137<p class=MsoNormal style='margin-left:.25in'>Next is the histogram selection
2138window; this connects the phase to the data so it can be used in subsequent calculations.<span
2139style='mso-no-proof:yes'> </span>Select the histograms (or press <b
2140style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2141mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2142minor-latin'>Set All</span></b>) and press <b style='mso-bidi-font-weight:normal'><span
2143style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2144mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>OK</span></b>.
2145The General tab for the phase is shown next<br>
2146<span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_11"
2147 o:spid="_x0000_i1059" type="#_x0000_t75" style='width:342.75pt;height:183pt;
2148 visibility:visible;mso-wrap-style:square'>
2149 <v:imagedata src="Magnetic-V_files/image020.png" o:title=""/>
2150</v:shape><![endif]--><![if !vml]><img border=0 width=457 height=244
2151src="Magnetic-V_files/image021.gif" v:shapes="Picture_x0020_11"><![endif]></span></p>
2152
2153<h3>Step 3. Check powder pattern indexing</h3>
2154
2155<p class=MsoNormal>Here the objective is to determine how the reflection
2156positions generated from the chemical (“nuclear”) crystal structure lattice
2157match up with the peaks observed for this magnetic phase. </p>
2158
2159<p class=MsoListParagraph style='margin-left:.25in;mso-add-space:auto;
2160text-indent:-.25in;mso-list:l1 level1 lfo10'><![if !supportLists]><span
2161style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span
2162style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Select
2163<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2164mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2165minor-latin'>Unit Cells List</span></b> from the tree entries under the 2<sup>nd</sup>
2166histogram (<b style='mso-bidi-font-weight:normal'><span style='font-family:
2167"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
2168minor-latin;mso-bidi-theme-font:minor-latin'>PWDR PG3_20255-4_10k.xye</span></b>
2169&amp; has the largest d-spacing peaks); the Indexing controls will be shown<br>
2170<span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_15"
2171 o:spid="_x0000_i1058" type="#_x0000_t75" style='width:340.5pt;height:116.25pt;
2172 visibility:visible;mso-wrap-style:square'>
2173 <v:imagedata src="Magnetic-V_files/image022.png" o:title=""/>
2174</v:shape><![endif]--><![if !vml]><img border=0 width=454 height=155
2175src="Magnetic-V_files/image023.gif" v:shapes="Picture_x0020_15"><![endif]></span><span
2176style='mso-spacerun:yes'> </span><br>
2177This can be use lattice parameters &amp; space groups to generate expected
2178reflection positions to check against the peaks in the powder pattern. </p>
2179
2180<p class=MsoNormal style='margin-left:.25in'>One could then enter <span
2181class=SpellE>Bravais</span> lattice, choose space group &amp; enter lattice
2182parameters by hand, but the easy way is to use the chemical lattice directly.
2183Do <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2184mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2185minor-latin'>Cell Index/Refine/Load Cell</span></b> from the menu; a Phase
2186selection box will appear with only one choice (<b style='mso-bidi-font-weight:
2187normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2188minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Mn3O4</span></b>).
2189This was taken from the Phases present in this project; there could be more
2190than one depending on what you loaded/created earlier. The <b style='mso-bidi-font-weight:
2191normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2192minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Import</span></b>
2193menu item allows you to get lattice information from any one of the other phase
2194containing files known to GSAS-II.<br>
2195Press <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2196mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2197minor-latin'>OK</span></b> and the Indexing controls will be change<br>
2198<span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_13"
2199 o:spid="_x0000_i1057" type="#_x0000_t75" style='width:339.75pt;height:115.5pt;
2200 visibility:visible;mso-wrap-style:square'>
2201 <v:imagedata src="Magnetic-V_files/image024.png" o:title=""/>
2202</v:shape><![endif]--><![if !vml]><img border=0 width=453 height=154
2203src="Magnetic-V_files/image025.gif" v:shapes="Picture_x0020_13"><![endif]></span><br>
2204showing the lattice constants for Mn<sub>3</sub>O<sub>4</sub> you had obtained
2205from the <span class=SpellE>gpx</span> file and the powder pattern will change
2206showing the lines for I 41/<span class=SpellE>amd</span> and the Mn<sub>3</sub>O<sub>4</sub>
2207lattice parameters. Change the space group to <b style='mso-bidi-font-weight:
2208normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2209minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>I
22104/m <span class=SpellE>m</span> <span class=SpellE>m</span></span></b>; the
2211plot will change showing the new lines.<br>
2212<span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="_x0000_i1056"
2213 type="#_x0000_t75" style='width:341.25pt;height:303pt;visibility:visible;
2214 mso-wrap-style:square'>
2215 <v:imagedata src="Magnetic-V_files/image026.png" o:title=""/>
2216</v:shape><![endif]--><![if !vml]><img border=0 width=455 height=404
2217src="Magnetic-V_files/image027.gif" v:shapes="_x0000_i1056"><![endif]></span><br>
2218Notice that some lines are not indexed; perhaps we need to double one of the
2219axes to generate reflections for these. Add “<b style='mso-bidi-font-weight:
2220normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2221minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>*2</span></b>”
2222at the end of the a-axis; this will index some lines but remove it from others.
2223Try doing the same for the c-axis; doesn’t appear to help either. Bring both
2224back to the original values (add “<b style='mso-bidi-font-weight:normal'><span
2225style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2226mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>/2</span></b>”
2227as needed to each, or else just do <b style='mso-bidi-font-weight:normal'><span
2228style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2229mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Load unit
2230cell</span></b> again). Recall that the chemical unit cell is I-centered; maybe
2231the centering is lost in forming the magnetic space group. Set the <span
2232class=SpellE><b style='mso-bidi-font-weight:normal'><span style='font-family:
2233"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
2234minor-latin;mso-bidi-theme-font:minor-latin'>Bravais</span></b></span><b
2235style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2236mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2237minor-latin'> lattice</span></b> to <b style='mso-bidi-font-weight:normal'><span
2238style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2239mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>P4/mmm</span></b>
2240and the space group to match. Then try doubling the a-axis; that indexes every
2241line. So we need two parts to the propagation vector; one to double a (or b)
2242and one to remove the centering. This makes sense considering the report that
2243there are two low temperature phase transitions for this material. They would
2244be (1/2<span class=GramE>,0,0</span>) or (0,1/2,0) and (0,0,1). I’m going to
2245pick (0<span class=GramE>,1</span>/2,0) for the 1<sup>st</sup> one as that will
2246match what was originally used.</p>
2247
2248<h2>Step 4. Run k-SUBGROUPSMAG</h2>
2249
2250<p class=MsoNormal>In this next step, you will be accessing the Bilbao
2251crystallographic server so you must be connected to the internet. In the Cell
2252Index/Refine menu select <b style='mso-bidi-font-weight:normal'><span
2253style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2254mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Run
2255k-SUBGROUPSMAG</span></b>; a small popup dialog will appear</p>
2256
2257<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2258 id="Picture_x0020_55" o:spid="_x0000_i1055" type="#_x0000_t75" style='width:207.75pt;
2259 height:225.75pt;visibility:visible;mso-wrap-style:square'>
2260 <v:imagedata src="Magnetic-V_files/image029.png" o:title=""/>
2261</v:shape><![endif]--><![if !vml]><img border=0 width=277 height=301
2262src="Magnetic-V_files/image031.gif" v:shapes="Picture_x0020_55"><![endif]></span></p>
2263
2264<p class=MsoNormal>To set the propagation vectors, set <b style='mso-bidi-font-weight:
2265normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2266minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>ky1=1/2</span></b>
2267and <span class=GramE><b style='mso-bidi-font-weight:normal'><span
2268style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2269mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>kx2 ,</span></b></span><b
2270style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2271mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2272minor-latin'> ky2 &amp; kz2</span></b> to <b style='mso-bidi-font-weight:normal'><span
2273style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2274mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>0, 0, 1</span></b>
2275(NB: don’t leave any blank – not the same as zero; k-SUBGROUPSMAG will fail if
2276you do). Select <span class=SpellE><b style='mso-bidi-font-weight:normal'><span
2277style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2278mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Mn</span></b></span>
2279for the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2280mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2281minor-latin'>mag atoms test</span></b> and check the last box so we see solutions
2282with all magnetic <span class=SpellE>Mn</span> atoms marked as “Keep”. Press <b
2283style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2284mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2285minor-latin'>Ok</span></b>; a popup dialog will appear reminding you how to
2286cite the Bilbao routine in any paper you write using this facility.</p>
2287
2288<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2289 id="Picture_x0020_16" o:spid="_x0000_i1054" type="#_x0000_t75" style='width:357.75pt;
2290 height:123.75pt;visibility:visible;mso-wrap-style:square'>
2291 <v:imagedata src="Magnetic-V_files/image030.png" o:title=""/>
2292</v:shape><![endif]--><![if !vml]><img border=0 width=477 height=165
2293src="Magnetic-V_files/image032.gif" v:shapes="Picture_x0020_16"><![endif]></span></p>
2294
2295<p class=MsoNormal>Press <b style='mso-bidi-font-weight:normal'><span
2296style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2297mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Ok</span></b>,
2298the nag note will also appear on the console and after a pause, the console
2299will show “request OK” indicating that the Bilbao site has responded with some
2300results. GSAS-II will next display a File Dialog asking for a project name to
2301save this project; change the directory to a useful place for your work on this
2302tutorial and give the project a name; I used <b style='mso-bidi-font-weight:
2303normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2304minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Mn3O4
230510K.<o:p></o:p></span></b></p>
2306
2307<p class=MsoNormal>The GSAS-II data window will display the 184(!) results from
2308k-SUBGROUPSMAG. (If k-SUBGROUPSMAG failed because you lack internet access,
2309this file is located in the same location as the powder data and <span
2310class=SpellE>cif</span> files used above were found. Do <b style='mso-bidi-font-weight:
2311normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2312minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>File/Open
2313Project</span></b> from the main menu to access it as “<b style='mso-bidi-font-weight:
2314normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2315minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Mn3O4
231610K.gpx</span></b>”, then do <b style='mso-bidi-font-weight:normal'><span
2317style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2318mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Save as</span></b>
2319to save it immediately in your working directory.). The Unit Cells List window
2320will show the results<br>
2321<span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_17"
2322 o:spid="_x0000_i1053" type="#_x0000_t75" style='width:360.75pt;height:293.25pt;
2323 visibility:visible;mso-wrap-style:square'>
2324 <v:imagedata src="Magnetic-V_files/image053.png" o:title=""/>
2325</v:shape><![endif]--><![if !vml]><img border=0 width=481 height=391
2326src="Magnetic-V_files/image033.gif" v:shapes="Picture_x0020_17"><![endif]></span></p>
2327
2328<p class=MsoNormal>There are a lot of possible solutions; the lowest number of
2329unique positions is 4. Let’s change the filters to <span class=GramE>Keep</span>
2330only those. Double click the Keep column heading; a popup will appear</p>
2331
2332<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2333 id="Picture_x0020_47" o:spid="_x0000_i1052" type="#_x0000_t75" style='width:188.25pt;
2334 height:126pt;visibility:visible;mso-wrap-style:square'>
2335 <v:imagedata src="Magnetic-V_files/image057.png" o:title=""/>
2336</v:shape><![endif]--><![if !vml]><img border=0 width=251 height=168
2337src="Magnetic-V_files/image034.gif" v:shapes="Picture_x0020_47"><![endif]></span></p>
2338
2339<p class=MsoNormal>Set <b style='mso-bidi-font-weight:normal'><span
2340style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2341mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>max unique</span></b>
2342to <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2343mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2344minor-latin'>4</span></b>, the <b style='mso-bidi-font-weight:normal'><span
2345style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2346mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>test for mag
2347atoms</span></b> to <span class=SpellE><b style='mso-bidi-font-weight:normal'><span
2348style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2349mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Mn</span></b></span>,
2350the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2351mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2352minor-latin'>all have moment</span></b> box and press <b style='mso-bidi-font-weight:
2353normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2354minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>OK</span></b>.
2355That cleared away a lot of solutions</p>
2356
2357<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2358 id="Picture_x0020_48" o:spid="_x0000_i1051" type="#_x0000_t75" style='width:5in;
2359 height:292.5pt;visibility:visible;mso-wrap-style:square'>
2360 <v:imagedata src="Magnetic-V_files/image061.png" o:title=""/>
2361</v:shape><![endif]--><![if !vml]><img border=0 width=480 height=390
2362src="Magnetic-V_files/image035.gif" v:shapes="Picture_x0020_48"><![endif]></span></p>
2363
2364<p class=MsoNormal>In fact there are only 4 left from the initial 205 possible
2365space groups; we’ll have to look at each in turn. If you do <span class=GramE><b
2366style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2367mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2368minor-latin'>Try</span></b></span> on each, unfortunately there are no reflections
2369within our TOF frames that systematically change so we can discriminate between
2370them. If you then click on the number in the <span class=SpellE><b
2371style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2372mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2373minor-latin'>Uniq</span></b></span> column (<b style='mso-bidi-font-weight:
2374normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2375minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>4</span></b>
2376in each case), GSAS-II will show the unique magnetic atom positions and their
2377magnetic moment components. For #2 (<span class=SpellE>Pbn’a</span>’) we see</p>
2378
2379<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2380 id="Picture_x0020_23" o:spid="_x0000_i1050" type="#_x0000_t75" style='width:265.5pt;
2381 height:139.5pt;visibility:visible;mso-wrap-style:square'>
2382 <v:imagedata src="Magnetic-V_files/image060.png" o:title=""/>
2383</v:shape><![endif]--><![if !vml]><img border=0 width=354 height=186
2384src="Magnetic-V_files/image036.gif" v:shapes="Picture_x0020_23"><![endif]></span></p>
2385
2386<p class=MsoNormal>Press <b style='mso-bidi-font-weight:normal'><span
2387style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2388mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>OK</span></b>
2389&amp; try the next one (#3 <span class=SpellE>Pb’n’a</span>)</p>
2390
2391<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2392 id="Picture_x0020_24" o:spid="_x0000_i1049" type="#_x0000_t75" style='width:269.25pt;
2393 height:139.5pt;visibility:visible;mso-wrap-style:square'>
2394 <v:imagedata src="Magnetic-V_files/image062.png" o:title=""/>
2395</v:shape><![endif]--><![if !vml]><img border=0 width=359 height=186
2396src="Magnetic-V_files/image037.gif" v:shapes="Picture_x0020_24"><![endif]></span></p>
2397
2398<p class=MsoNormal>Again press <b style='mso-bidi-font-weight:normal'><span
2399style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2400mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>OK</span></b>
2401&amp; try the next (#4 <span class=SpellE>Pb’na</span>’)</p>
2402
2403<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2404 id="Picture_x0020_25" o:spid="_x0000_i1048" type="#_x0000_t75" style='width:269.25pt;
2405 height:139.5pt;visibility:visible;mso-wrap-style:square'>
2406 <v:imagedata src="Magnetic-V_files/image062.png" o:title=""/>
2407</v:shape><![endif]--><![if !vml]><img border=0 width=359 height=186
2408src="Magnetic-V_files/image037.gif" v:shapes="Picture_x0020_25"><![endif]></span></p>
2409
2410<p class=MsoNormal>Press <b style='mso-bidi-font-weight:normal'><span
2411style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2412mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>OK</span></b>
2413and finally the last one (#8 <span class=SpellE>Pbna</span>)</p>
2414
2415<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2416 id="Picture_x0020_26" o:spid="_x0000_i1047" type="#_x0000_t75" style='width:265.5pt;
2417 height:139.5pt;visibility:visible;mso-wrap-style:square'>
2418 <v:imagedata src="Magnetic-V_files/image064.png" o:title=""/>
2419</v:shape><![endif]--><![if !vml]><img border=0 width=354 height=186
2420src="Magnetic-V_files/image054.gif" v:shapes="Picture_x0020_26"><![endif]></span>.</p>
2421
2422<p class=MsoNormal>These seem to be in pairs two (#2 &amp; #8) with no <span
2423class=SpellE>My</span>, <span class=SpellE>Mz</span> component on one atom and
2424the other two (#3 &amp; #4) with no <span class=SpellE>Mx</span> component on
2425one atom; the other atoms are in general positions and have all three
2426components allowed. One other point for consideration is that the <span
2427class=SpellE>Mn</span> oxidation states are in the + 2 to +4 range so the high
2428spin magnetic moments could be large (4-5<span style='font-family:Symbol'>m</span><sub>B</sub>).
2429We will still have to try each in turn. Before we start we should go to the <b
2430style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2431mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2432minor-latin'>Mn3O4</span></b> phase, clear the <b style='mso-bidi-font-weight:
2433normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2434minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Unit
2435cell refine</span></b> flag and then select <b style='mso-bidi-font-weight:
2436normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2437minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Atoms</span></b>
2438and clear the refine flags there; this will avoid problems for our first
2439refinements. <b style='mso-bidi-font-weight:normal'><span style='font-family:
2440"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
2441minor-latin;mso-bidi-theme-font:minor-latin'>Save</span></b> the project.</p>
2442
2443<h2>Step 5. Trial magnetic structures for Mn<sub>3</sub>O<sub>4<o:p></o:p></sub></h2>
2444
2445<h3><span class=SpellE>Intoduction</span></h3>
2446
2447<p class=MsoNormal>In this section we will be doing the same thing using each
2448of the 4 possible magnetic solutions with the minimum number (4) of magnetic
2449atoms. For each one we have opened the initial one phase project containing the
2450k-SUBGROUPSMAG table of possible magnetic space groups. We then select one,
2451assign values to the magnetic components and then do sufficient refinements to
2452be able to compare them.</p>
2453
2454<h3 style='margin-left:.5in;text-indent:-.25in;mso-list:l5 level1 lfo12'><![if !supportLists]><span
2455style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span
2456style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Try
2457<span class=SpellE>Pbn’a</span>’ (#2)</h3>
2458
2459<p class=MsoNormal>To begin, be sure <b style='mso-bidi-font-weight:normal'><span
2460style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2461mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Mn3O4 10K.gpx</span></b>
2462is opened in your GSAS-II. Select the <b style='mso-bidi-font-weight:normal'><span
2463style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2464mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Mn3O4</span></b>
2465phase and do <b style='mso-bidi-font-weight:normal'><span style='font-family:
2466"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
2467minor-latin;mso-bidi-theme-font:minor-latin'>Compute/Select magnetic/subgroup
2468phase</span></b>; a popup selection will appear</p>
2469
2470<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2471 id="Picture_x0020_40" o:spid="_x0000_i1046" type="#_x0000_t75" style='width:187.5pt;
2472 height:155.25pt;visibility:visible;mso-wrap-style:square'>
2473 <v:imagedata src="Magnetic-V_files/image066.png" o:title=""/>
2474</v:shape><![endif]--><![if !vml]><img border=0 width=250 height=207
2475src="Magnetic-V_files/image056.gif" v:shapes="Picture_x0020_40"><![endif]></span></p>
2476
2477<p class=MsoNormal>Select the <b style='mso-bidi-font-weight:normal'><span
2478style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2479mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>1<sup>st</sup></span></b>
2480one and press <b style='mso-bidi-font-weight:normal'><span style='font-family:
2481"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
2482minor-latin;mso-bidi-theme-font:minor-latin'>OK</span></b>; a new popup will
2483appear</p>
2484
2485<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2486 id="Picture_x0020_27" o:spid="_x0000_i1045" type="#_x0000_t75" style='width:265.5pt;
2487 height:139.5pt;visibility:visible;mso-wrap-style:square'>
2488 <v:imagedata src="Magnetic-V_files/image068.png" o:title=""/>
2489</v:shape><![endif]--><![if !vml]><img border=0 width=354 height=186
2490src="Magnetic-V_files/image058.gif" v:shapes="Picture_x0020_27"><![endif]></span></p>
2491
2492<p class=MsoNormal>Press <span class=GramE><b style='mso-bidi-font-weight:normal'><span
2493style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2494mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Yes</span></b></span>;
2495a new project will be created <b style='mso-bidi-font-weight:normal'><span
2496style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2497mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Mn3O4 mag_2.gpx</span></b>
2498and you will be at the General tab for the new magnetic phase</p>
2499
2500<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2501 id="Picture_x0020_28" o:spid="_x0000_i1044" type="#_x0000_t75" style='width:359.25pt;
2502 height:201pt;visibility:visible;mso-wrap-style:square'>
2503 <v:imagedata src="Magnetic-V_files/image070.png" o:title=""/>
2504</v:shape><![endif]--><![if !vml]><img border=0 width=479 height=268
2505src="Magnetic-V_files/image098.gif" v:shapes="Picture_x0020_28"><![endif]></span></p>
2506
2507<p class=MsoNormal>Select <b style='mso-bidi-font-weight:normal'><span
2508style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2509mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Atoms</span></b>
2510and enter <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2511mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2512minor-latin'>2.0</span></b> for every <span class=SpellE><b style='mso-bidi-font-weight:
2513normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2514minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Mx</span></b></span><b
2515style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2516mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2517minor-latin'> My <span class=SpellE>Mz</span></span></b> allowed for all 4
2518atoms; it should look like</p>
2519
2520<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2521 id="Picture_x0020_29" o:spid="_x0000_i1043" type="#_x0000_t75" style='width:5in;
2522 height:111pt;visibility:visible;mso-wrap-style:square'>
2523 <v:imagedata src="Magnetic-V_files/image072.png" o:title=""/>
2524</v:shape><![endif]--><![if !vml]><img border=0 width=480 height=148
2525src="Magnetic-V_files/image100.gif" v:shapes="Picture_x0020_29"><![endif]></span></p>
2526
2527<p class=MsoNormal>Do <b style='mso-bidi-font-weight:normal'><span
2528style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2529mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Calculate/Refine</span></b>
2530for Scale &amp; Background for 2 data sets (<span class=SpellE>wR</span> =
253127.6%). Set refine for all <span class=SpellE>Mn</span> atoms to <b
2532style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2533mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2534minor-latin'>M</span></b> and do <b style='mso-bidi-font-weight:normal'><span
2535style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2536mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Calculate/Refine</span></b>
25372-3 times to convergence (<span class=SpellE>wR</span>=20.6%).</p>
2538
2539<p class=MsoNormal>Next select the <b style='mso-bidi-font-weight:normal'><span
2540style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2541mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>General</span></b>
2542tab for each phase and check the <b style='mso-bidi-font-weight:normal'><span
2543style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2544mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Refine unit
2545cell</span></b> box for each. Now do <b style='mso-bidi-font-weight:normal'><span
2546style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2547mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Calculate/Refine</span></b>
2548until convergence (my <span class=SpellE>wR</span>=16.4% after several
2549refinements).</p>
2550
2551<p class=MsoNormal><b style='mso-bidi-font-weight:normal'><span
2552style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2553mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Save</span></b>
2554the project; we may look at it later for more refinement.</p>
2555
2556<p class=MsoListParagraph style='mso-margin-top-alt:auto;mso-margin-bottom-alt:
2557auto;mso-add-space:auto;text-indent:-.25in;mso-outline-level:3;mso-list:l6 level1 lfo14;
2558display:none'><![if !supportLists]><b><span style='font-size:13.5pt;mso-fareast-font-family:
2559"Times New Roman";display:none;mso-hide:all'><span style='mso-list:Ignore'>1.<span
2560style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span></b><![endif]><b><span
2561style='font-size:13.5pt;display:none;mso-hide:all'><o:p>&nbsp;</o:p></span></b></p>
2562
2563<h3 style='margin-left:.5in;text-indent:-.25in;mso-list:l6 level1 lfo14'><![if !supportLists]><span
2564style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>2.<span
2565style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Try
2566<span class=SpellE>Pb’n’a</span> (#3)</h3>
2567
2568<p class=MsoNormal>To begin, be sure <b style='mso-bidi-font-weight:normal'><span
2569style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2570mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Mn3O4 10K.gpx</span></b>
2571is opened in your GSAS-II; we are going to repeat the above steps. Select the <b
2572style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2573mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2574minor-latin'>Mn3O4</span></b> phase and do <b style='mso-bidi-font-weight:normal'><span
2575style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2576mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Compute/Select
2577magnetic/subgroup phase</span></b>; a popup selection will appear</p>
2578
2579<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2580 id="Picture_x0020_41" o:spid="_x0000_i1042" type="#_x0000_t75" style='width:187.5pt;
2581 height:155.25pt;visibility:visible;mso-wrap-style:square'>
2582 <v:imagedata src="Magnetic-V_files/image066.png" o:title=""/>
2583</v:shape><![endif]--><![if !vml]><img border=0 width=250 height=207
2584src="Magnetic-V_files/image056.gif" v:shapes="Picture_x0020_41"><![endif]></span></p>
2585
2586<p class=MsoNormal>We’ve done the 1<sup>st</sup> one; now pick the <b
2587style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2588mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2589minor-latin'>2<sup>nd</sup></span></b> and press <b style='mso-bidi-font-weight:
2590normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2591minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>OK</span></b>.
2592A new popup will appear</p>
2593
2594<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2595 id="Picture_x0020_42" o:spid="_x0000_i1041" type="#_x0000_t75" style='width:269.25pt;
2596 height:139.5pt;visibility:visible;mso-wrap-style:square'>
2597 <v:imagedata src="Magnetic-V_files/image087.png" o:title=""/>
2598</v:shape><![endif]--><![if !vml]><img border=0 width=359 height=186
2599src="Magnetic-V_files/image101.gif" v:shapes="Picture_x0020_42"><![endif]></span></p>
2600
2601<p class=MsoNormal>Press <span class=GramE><b style='mso-bidi-font-weight:normal'><span
2602style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2603mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Yes</span></b></span>;
2604a new project will be created <b style='mso-bidi-font-weight:normal'><span
2605style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2606mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Mn3O4
2607mag_3.gpx</span></b> and you will be at the General tab for the new magnetic
2608phase</p>
2609
2610<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2611 id="Picture_x0020_43" o:spid="_x0000_i1040" type="#_x0000_t75" style='width:366.75pt;
2612 height:207pt;visibility:visible;mso-wrap-style:square'>
2613 <v:imagedata src="Magnetic-V_files/image089.png" o:title=""/>
2614</v:shape><![endif]--><![if !vml]><img border=0 width=489 height=276
2615src="Magnetic-V_files/image102.gif" v:shapes="Picture_x0020_43"><![endif]></span></p>
2616
2617<p class=MsoNormal>Select <b style='mso-bidi-font-weight:normal'><span
2618style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2619mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Atoms</span></b>
2620and enter <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2621mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2622minor-latin'>2</span></b> for every <span class=SpellE><b style='mso-bidi-font-weight:
2623normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2624minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Mx</span></b></span><b
2625style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2626mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2627minor-latin'> My <span class=SpellE>Mz</span></span></b> allowed for all 4
2628atoms; it should look like</p>
2629
2630<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2631 id="Picture_x0020_44" o:spid="_x0000_i1039" type="#_x0000_t75" style='width:365.25pt;
2632 height:91.5pt;visibility:visible;mso-wrap-style:square'>
2633 <v:imagedata src="Magnetic-V_files/image091.png" o:title=""/>
2634</v:shape><![endif]--><![if !vml]><img border=0 width=487 height=122
2635src="Magnetic-V_files/image104.gif" v:shapes="Picture_x0020_44"><![endif]></span></p>
2636
2637<p class=MsoNormal>Do <b style='mso-bidi-font-weight:normal'><span
2638style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2639mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Calculate/Refine</span></b>
2640for Scale &amp; Background for 2 data sets (<span class=SpellE>wR</span> =
264125.1%). Set refine for all <span class=SpellE>Mn</span> atoms to <b
2642style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2643mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2644minor-latin'>M</span></b> and do <b style='mso-bidi-font-weight:normal'><span
2645style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2646mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Calculate/Refine</span></b>
26472-3 times to convergence (<span class=SpellE>wR</span>=20.9%).</p>
2648
2649<p class=MsoNormal>Next select the <b style='mso-bidi-font-weight:normal'><span
2650style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2651mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>General</span></b>
2652tab for each phase and check the <b style='mso-bidi-font-weight:normal'><span
2653style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2654mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Refine unit
2655cell</span></b> box for each. Now do <b style='mso-bidi-font-weight:normal'><span
2656style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2657mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Calculate/Refine</span></b>
2658until convergence (my <span class=SpellE>wR</span>=16.9% after several
2659refinements).</p>
2660
2661<p class=MsoNormal><b style='mso-bidi-font-weight:normal'><span
2662style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2663mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Save</span></b>
2664the project; we may look at it later for more refinement.</p>
2665
2666<h3 style='margin-left:.5in;text-indent:-.25in;mso-list:l6 level1 lfo14'><![if !supportLists]><span
2667style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>3.<span
2668style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Try
2669<span class=SpellE>Pb’na</span>’ (#4)</h3>
2670
2671<p class=MsoNormal>To begin, be sure <b style='mso-bidi-font-weight:normal'><span
2672style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2673mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Mn3O4 10K.gpx</span></b>
2674is opened in your GSAS-II; we are going to repeat the above steps. Select the <b
2675style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2676mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2677minor-latin'>Mn3O4</span></b> phase and do <b style='mso-bidi-font-weight:normal'><span
2678style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2679mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Compute/Select
2680magnetic/subgroup phase</span></b>; a popup selection will appear</p>
2681
2682<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2683 id="Picture_x0020_46" o:spid="_x0000_i1038" type="#_x0000_t75" style='width:187.5pt;
2684 height:155.25pt;visibility:visible;mso-wrap-style:square'>
2685 <v:imagedata src="Magnetic-V_files/image066.png" o:title=""/>
2686</v:shape><![endif]--><![if !vml]><img border=0 width=250 height=207
2687src="Magnetic-V_files/image056.gif" v:shapes="Picture_x0020_46"><![endif]></span></p>
2688
2689<p class=MsoNormal>We’ve done the 1<sup>st</sup> two; now pick the <b
2690style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2691mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2692minor-latin'>3rd</span></b> and press <b style='mso-bidi-font-weight:normal'><span
2693style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2694mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>OK</span></b>.
2695A new popup will appear</p>
2696
2697<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2698 id="Picture_x0020_51" o:spid="_x0000_i1037" type="#_x0000_t75" style='width:269.25pt;
2699 height:139.5pt;visibility:visible;mso-wrap-style:square'>
2700 <v:imagedata src="Magnetic-V_files/image095.png" o:title=""/>
2701</v:shape><![endif]--><![if !vml]><img border=0 width=359 height=186
2702src="Magnetic-V_files/image106.gif" v:shapes="Picture_x0020_51"><![endif]></span></p>
2703
2704<p class=MsoNormal>Press <span class=GramE><b style='mso-bidi-font-weight:normal'><span
2705style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2706mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Yes</span></b></span>;
2707a new project will be created <b style='mso-bidi-font-weight:normal'><span
2708style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2709mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Mn3O4
2710mag_4.gpx</span></b> and you will be at the General tab for the new magnetic
2711phase</p>
2712
2713<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2714 id="Picture_x0020_52" o:spid="_x0000_i1036" type="#_x0000_t75" style='width:358.5pt;
2715 height:206.25pt;visibility:visible;mso-wrap-style:square'>
2716 <v:imagedata src="Magnetic-V_files/image097.png" o:title=""/>
2717</v:shape><![endif]--><![if !vml]><img border=0 width=478 height=275
2718src="Magnetic-V_files/image108.gif" v:shapes="Picture_x0020_52"><![endif]></span></p>
2719
2720<p class=MsoNormal>Select <b style='mso-bidi-font-weight:normal'><span
2721style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2722mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Atoms</span></b>
2723and enter <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2724mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2725minor-latin'>2</span></b> for every <span class=SpellE><b style='mso-bidi-font-weight:
2726normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2727minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Mx</span></b></span><b
2728style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2729mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2730minor-latin'> My <span class=SpellE>Mz</span></span></b> allowed for all 4
2731atoms; it should look like</p>
2732
2733<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2734 id="Picture_x0020_53" o:spid="_x0000_i1035" type="#_x0000_t75" style='width:355.5pt;
2735 height:94.5pt;visibility:visible;mso-wrap-style:square'>
2736 <v:imagedata src="Magnetic-V_files/image099.png" o:title=""/>
2737</v:shape><![endif]--><![if !vml]><img border=0 width=474 height=126
2738src="Magnetic-V_files/image109.gif" v:shapes="Picture_x0020_53"><![endif]></span></p>
2739
2740<p class=MsoNormal>Do <b style='mso-bidi-font-weight:normal'><span
2741style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2742mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Calculate/Refine</span></b>
2743for Scale &amp; Background for 2 data sets (<span class=SpellE>wR</span> =
274425.9%). Set refine for all <span class=SpellE>Mn</span> atoms to <b
2745style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2746mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2747minor-latin'>M</span></b> and do <b style='mso-bidi-font-weight:normal'><span
2748style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2749mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Calculate/Refine</span></b>
27502-3 times to convergence (<span class=SpellE>wR</span>=19.9%).</p>
2751
2752<p class=MsoNormal>Next select the <b style='mso-bidi-font-weight:normal'><span
2753style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2754mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>General</span></b>
2755tab for each phase and check the <b style='mso-bidi-font-weight:normal'><span
2756style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2757mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Refine unit
2758cell</span></b> box for each. Now do <b style='mso-bidi-font-weight:normal'><span
2759style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2760mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Calculate/Refine</span></b>
2761until convergence (my <span class=SpellE>wR</span>=15.8% after several
2762refinements).</p>
2763
2764<p class=MsoNormal><b style='mso-bidi-font-weight:normal'><span
2765style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2766mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Save</span></b>
2767the project; we may look at it later for more refinement.</p>
2768
2769<h3 style='margin-left:.5in;text-indent:-.25in;mso-list:l6 level1 lfo14'><![if !supportLists]><span
2770style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>4.<span
2771style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Try
2772<span class=SpellE>Pbna</span> (#8)</h3>
2773
2774<p class=MsoNormal>To begin, be sure <b style='mso-bidi-font-weight:normal'><span
2775style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2776mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Mn3O4 10K.gpx</span></b>
2777is opened in your GSAS-II; we are going to repeat the above steps. Select the <b
2778style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2779mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2780minor-latin'>Mn3O4</span></b> phase and do <b style='mso-bidi-font-weight:normal'><span
2781style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2782mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Compute/Select
2783magnetic/subgroup phase</span></b>; a popup selection will appear</p>
2784
2785<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2786 id="Picture_x0020_59" o:spid="_x0000_i1034" type="#_x0000_t75" style='width:187.5pt;
2787 height:155.25pt;visibility:visible;mso-wrap-style:square'>
2788 <v:imagedata src="Magnetic-V_files/image066.png" o:title=""/>
2789</v:shape><![endif]--><![if !vml]><img border=0 width=250 height=207
2790src="Magnetic-V_files/image110.gif" v:shapes="Picture_x0020_59"><![endif]></span></p>
2791
2792<p class=MsoNormal>We’ve done the 1<sup>st</sup> three; now pick the <b
2793style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2794mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2795minor-latin'>last</span></b> one (#8) and press <b style='mso-bidi-font-weight:
2796normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2797minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>OK</span></b>.
2798A new popup will appear</p>
2799
2800<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2801 id="Picture_x0020_64" o:spid="_x0000_i1033" type="#_x0000_t75" style='width:265.5pt;
2802 height:139.5pt;visibility:visible;mso-wrap-style:square'>
2803 <v:imagedata src="Magnetic-V_files/image103.png" o:title=""/>
2804</v:shape><![endif]--><![if !vml]><img border=0 width=354 height=186
2805src="Magnetic-V_files/image111.gif" v:shapes="Picture_x0020_64"><![endif]></span></p>
2806
2807<p class=MsoNormal>Press <span class=GramE><b style='mso-bidi-font-weight:normal'><span
2808style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2809mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Yes</span></b></span>;
2810a new project will be created <b style='mso-bidi-font-weight:normal'><span
2811style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2812mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Mn3O4
2813mag_4.gpx</span></b> and you will be at the General tab for the new magnetic
2814phase</p>
2815
2816<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2817 id="Picture_x0020_65" o:spid="_x0000_i1032" type="#_x0000_t75" style='width:359.25pt;
2818 height:203.25pt;visibility:visible;mso-wrap-style:square'>
2819 <v:imagedata src="Magnetic-V_files/image105.png" o:title=""/>
2820</v:shape><![endif]--><![if !vml]><img border=0 width=479 height=271
2821src="Magnetic-V_files/image112.gif" v:shapes="Picture_x0020_65"><![endif]></span></p>
2822
2823<p class=MsoNormal>Select <b style='mso-bidi-font-weight:normal'><span
2824style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2825mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Atoms</span></b>
2826and enter <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2827mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2828minor-latin'>2</span></b> for every <span class=SpellE><b style='mso-bidi-font-weight:
2829normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2830minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Mx</span></b></span><b
2831style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2832mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2833minor-latin'> My <span class=SpellE>Mz</span></span></b> allowed for all 4
2834atoms; it should look like</p>
2835
2836<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2837 id="Picture_x0020_67" o:spid="_x0000_i1031" type="#_x0000_t75" style='width:356.25pt;
2838 height:90pt;visibility:visible;mso-wrap-style:square'>
2839 <v:imagedata src="Magnetic-V_files/image107.png" o:title=""/>
2840</v:shape><![endif]--><![if !vml]><img border=0 width=475 height=120
2841src="Magnetic-V_files/image113.gif" v:shapes="Picture_x0020_67"><![endif]></span></p>
2842
2843<p class=MsoNormal>Do <b style='mso-bidi-font-weight:normal'><span
2844style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2845mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Calculate/Refine</span></b>
2846for Scale &amp; Background for 2 data sets (<span class=SpellE>wR</span> =
284728.8%). Set refine for all <span class=SpellE>Mn</span> atoms to <b
2848style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2849mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2850minor-latin'>M</span></b> and do <b style='mso-bidi-font-weight:normal'><span
2851style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2852mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Calculate/Refine</span></b>
28532-3 times to convergence (<span class=SpellE>wR</span>=22.7%).</p>
2854
2855<p class=MsoNormal>Next select the <b style='mso-bidi-font-weight:normal'><span
2856style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2857mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>General</span></b>
2858tab for each phase and check the <b style='mso-bidi-font-weight:normal'><span
2859style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2860mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Refine unit
2861cell</span></b> box for each. Now do <b style='mso-bidi-font-weight:normal'><span
2862style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2863mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Calculate/Refine</span></b>
2864until convergence (my <span class=SpellE>wR</span>=19.4% after several
2865refinements).</p>
2866
2867<p class=MsoNormal>Save the project; we may look at it later for more
2868refinement.</p>
2869
2870<h3>Review results and complete refinement</h3>
2871
2872<p class=MsoNormal>Comparing the final <span class=SpellE>wR</span> values for
2873the 4 structures gives the following order: 1) <span class=SpellE>Pb’na</span>’
2874(#4) <span class=SpellE>wR</span>=15.8%, 2) <span class=SpellE>Pbn’a</span>’
2875(#2) <span class=SpellE>wR</span>= 16.4%, 3) <span class=SpellE>Pb’n’a</span>
2876(#3) <span class=SpellE>wR</span>=16.9% and 4) <span class=SpellE>Pbna</span>
2877(#8) <span class=SpellE>wR</span>=19.4%. Clearly, #8 is poorest and #4 is best
2878in terms of residuals. The pattern for the higher d-spacing frame shows the fit</p>
2879
2880<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2881 id="Picture_x0020_68" o:spid="_x0000_i1030" type="#_x0000_t75" style='width:5in;
2882 height:319.5pt;visibility:visible;mso-wrap-style:square'>
2883 <v:imagedata src="Magnetic-V_files/image134.png" o:title=""/>
2884</v:shape><![endif]--><![if !vml]><img border=0 width=480 height=426
2885src="Magnetic-V_files/image114.gif" v:shapes="Picture_x0020_68"><![endif]></span></p>
2886
2887<p class=MsoNormal>The principal problem seems to be peak positions; the
2888magnitudes seem ok which indicates that the magnetic structure is correct.</p>
2889
2890<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2891 id="Picture_x0020_69" o:spid="_x0000_i1029" type="#_x0000_t75" style='width:5in;
2892 height:94.5pt;visibility:visible;mso-wrap-style:square'>
2893 <v:imagedata src="Magnetic-V_files/image136.png" o:title=""/>
2894</v:shape><![endif]--><![if !vml]><img border=0 width=480 height=126
2895src="Magnetic-V_files/image115.gif" v:shapes="Picture_x0020_69"><![endif]></span></p>
2896
2897<p class=MsoNormal>Looking at the magnetic moment components, it appears that <span
2898class=SpellE>Mx</span> could be zero for all atoms. Let’s try this; set all <span
2899class=SpellE><b style='mso-bidi-font-weight:normal'><span style='font-family:
2900"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
2901minor-latin;mso-bidi-theme-font:minor-latin'>Mx</span></b></span><b
2902style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2903mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2904minor-latin'> = 0</span></b>. Now we have to add holds on these in Constraints
2905to keep them at zero (and avoid possible least-squares singularities). Go to <b
2906style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2907mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2908minor-latin'>Constraints</span></b> and do <b style='mso-bidi-font-weight:normal'><span
2909style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2910mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Edit Constr<span
2911class=GramE>./</span>Add hold</span></b>; a popup will appear</p>
2912
2913<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2914 id="Picture_x0020_70" o:spid="_x0000_i1028" type="#_x0000_t75" style='width:7in;
2915 height:252.75pt;visibility:visible;mso-wrap-style:square'>
2916 <v:imagedata src="Magnetic-V_files/image138.png" o:title=""/>
2917</v:shape><![endif]--><![if !vml]><img border=0 width=672 height=337
2918src="Magnetic-V_files/image116.gif" v:shapes="Picture_x0020_70"><![endif]></span></p>
2919
2920<p class=MsoNormal>Use <span class=SpellE><b style='mso-bidi-font-weight:normal'><span
2921style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2922mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Mx</span></b></span>
2923for the filter and select all that shows (it doesn’t matter that one is fixed
2924by symmetry). The Constraints list will show the holds at the bottom</p>
2925
2926<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2927 id="Picture_x0020_49" o:spid="_x0000_i1027" type="#_x0000_t75" style='width:440.25pt;
2928 height:476.25pt;visibility:visible;mso-wrap-style:square'>
2929 <v:imagedata src="Magnetic-V_files/image092.png" o:title=""/>
2930</v:shape><![endif]--><![if !vml]><img border=0 width=587 height=635
2931src="Magnetic-V_files/image117.gif" v:shapes="Picture_x0020_49"><![endif]></span></p>
2932
2933<p class=MsoNormal>Do <b style='mso-bidi-font-weight:normal'><span
2934style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2935mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Calculate/Refine</span></b>
2936until convergence (<span class=SpellE>wR</span>=15.8%); it is essentially
2937unchanged showing that <span class=SpellE>Mx</span>=0 is a valid assumption. In
2938addition it appears that <span class=SpellE>Mz</span>=0 for the 1<sup>st</sup> <span
2939class=SpellE>Mn</span> atom. Set <span class=SpellE><b style='mso-bidi-font-weight:
2940normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2941minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Mz</span></b></span><b
2942style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2943mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2944minor-latin'>=0</span></b> for it and add the appropriate hold for it to the
2945constraints list. Finally we can refine the remaining atom parameters; set <b
2946style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2947mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2948minor-latin'>U</span></b> for all atoms and <b style='mso-bidi-font-weight:
2949normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2950minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>XU</span></b>
2951for the O-atom in the chemical cell, and <b style='mso-bidi-font-weight:normal'><span
2952style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2953mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>UM</span></b>
2954for all <span class=SpellE>Mn</span> atoms in the magnetic cell. Whatever
2955constraints are needed to tie these together have already been entered in the
2956Constraints list. Do <b style='mso-bidi-font-weight:normal'><span
2957style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2958mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Calculate/Refine</span></b>
2959until convergence (<span class=SpellE>wR</span>=15.9%); the residual is
2960essentially unchanged. These parameters were already well determined from the
296160K data. We still see peak position errors especially for the magnetic peaks
2962at high d-spacing. This probably arises from a bit of magnetically induced
2963strain on the lattice. We can explore this by refining the <span class=SpellE>Dij</span>
2964coefficients for the magnetic phase. Go to the <b style='mso-bidi-font-weight:
2965normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2966minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Data</span></b>
2967tab for the magnetic phase</p>
2968
2969<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2970 id="Picture_x0020_72" o:spid="_x0000_i1026" type="#_x0000_t75" style='width:445.5pt;
2971 height:335.25pt;visibility:visible;mso-wrap-style:square'>
2972 <v:imagedata src="Magnetic-V_files/image142.png" o:title=""/>
2973</v:shape><![endif]--><![if !vml]><img border=0 width=594 height=447
2974src="Magnetic-V_files/image118.gif" v:shapes="Picture_x0020_72"><![endif]></span><br>
2975<span class=GramE>and</span> set the refine boxes for <b style='mso-bidi-font-weight:
2976normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2977minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>D11
2978D22</span></b> &amp; <b style='mso-bidi-font-weight:normal'><span
2979style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2980mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>D33</span></b>
2981for both histograms. (<span class=GramE>do</span> not be tempted to do the same
2982for the chemical phase – that will result in a singular matrix error because of
2983the coupling with the lattice parameters). Do <b style='mso-bidi-font-weight:
2984normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2985minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Calculate/Refine</span></b>
2986until convergence; my <span class=SpellE>wR</span>=15.2% is significantly
2987better showing that magnetic strain is a possibility. Since D11 &amp; D33 are
2988&lt; than D22, they could be reset to zero &amp; not refined. In that case <span
2989class=SpellE>wR</span>=15.2% again indicating that all the magnetic strain is
2990along the b-axis (the one that was doubled). This analysis is not strictly
2991correct because it does not allow the chemical cell to show the magnetic
2992strain. To do this one has to describe the chemical structure in the doubled
2993magnetic cell with the space group <span class=SpellE>Pbna</span> (probably
2994doubling or more the number of atom positions and having a very unstable
2995refinement to deal with). Next we examine our result.</p>
2996
2997<p class=MsoNormal>Go to the <b style='mso-bidi-font-weight:normal'><span
2998style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2999mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Draw Atoms</span></b>
3000tab for the magnetic phase. Then select all the atoms and do <span class=GramE><b
3001style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3002mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3003minor-latin'>Edit</span></b></span><b style='mso-bidi-font-weight:normal'><span
3004style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
3005mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'> Figure/Fill
3006unit cell</span></b>. The structure will be redrawn showing the complex
3007magnetic structure.</p>
3008
3009<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
3010 id="Picture_x0020_73" o:spid="_x0000_i1025" type="#_x0000_t75" style='width:361.5pt;
3011 height:321pt;visibility:visible;mso-wrap-style:square'>
3012 <v:imagedata src="Magnetic-V_files/image144.png" o:title=""/>
3013</v:shape><![endif]--><![if !vml]><img border=0 width=482 height=428
3014src="Magnetic-V_files/image119.gif" v:shapes="Picture_x0020_73"><![endif]></span></p>
3015
3016<p class=MsoNormal>I’ve colored the tetrahedral <span class=SpellE>Mn</span>
3017atoms as orange to distinguish them from the octahedral ones; you can do that
3018by selecting <b style='mso-bidi-font-weight:normal'><span style='font-family:
3019"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
3020minor-latin;mso-bidi-theme-font:minor-latin'>Mn1_0</span></b> from the <b
3021style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3022mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3023minor-latin'>Name</span></b> column (double click the heading and select from
3024the popup). Then do <b style='mso-bidi-font-weight:normal'><span
3025style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
3026mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Edit
3027Figure/Atom color</span></b>; select the color from the palette. The
3028tetrahedral ones are ordered aligned <span class=SpellE>ferromagnetically</span>
3029along the doubled b-axis while the rest are in two intersecting ferromagnetic
3030layers to give an overall antiferromagnetic structure. This arrangement is
3031essentially that of Jensen &amp; Nielsen but with a properly selected magnetic
3032space group, <span class=SpellE>Pb’na</span>’, as a subgroup of I4<sub>1</sub>/<span
3033class=SpellE>amd</span>, and associated set of unique magnetic <span
3034class=SpellE>Mn</span> atoms. This completes this tutorial, you can save the
3035project if you wish.</p>
3036
3037</div>
3038
3039</body>
3040
3041</html>
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