source: Tutorials/Magnetic-V/Magnetic-V.htm @ 3988

Last change on this file since 3988 was 3988, checked in by vondreele, 2 years ago

make mime-type

  • Property svn:mime-type set to text/html
File size: 162.9 KB
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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> routine
1563k-SUBGROUPSMAG (<a href="http://iopscience.iop.org/0953-8984/28/28/286001"><span
1564style='font-size:10.0pt;font-family:"Arial",sans-serif'>Perez-Mato, JM; <span
1565class=SpellE>Gallego</span>, SV; <span class=SpellE>Elcoro</span>, L; <span
1566class=SpellE>Tasci</span>, E and <span class=SpellE>Aroyo</span>, MI, <i>J. of
1567Phys.: <span class=SpellE>Condens</span> Matter</i> (2016), <b>28</b>:28601</span></a>)
1568to determine a magnetic crystal structure with two non-zero propagation
1569vectors. If you have not done so already, you may wish to do the Simple
1570Magnetic Structures tutorial first as it contains some background information
1571that will not be covered here. It is also helpful to do parts I - IV of the
1572series of Magnetic Structures tutorials. To make this work, your computer must
1573have an internet connection for GSAS-II to access this site. (We will supply
1574the project file that results after k-SUBGROUPSMAG is called in case you lack
1575internet 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 is
1660also 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 data.
1690If 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 the
1883main 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="Picture_x0020_14"
2213 o:spid="_x0000_i1056" type="#_x0000_t75" style='width:341.25pt;height:303pt;
2214 visibility:visible;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="Picture_x0020_14"><![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/image028.png" o:title=""/>
2261</v:shape><![endif]--><![if !vml]><img border=0 width=277 height=301
2262src="Magnetic-V_files/image029.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
2282solutions with all magnetic <span class=SpellE>Mn</span> atoms marked as
2283“Keep”. Press <b style='mso-bidi-font-weight:normal'><span style='font-family:
2284"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
2285minor-latin;mso-bidi-theme-font:minor-latin'>Ok</span></b>; a popup dialog will
2286appear reminding you how to cite the Bilbao routine in any paper you write
2287using this facility.</p>
2288
2289<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2290 id="Picture_x0020_16" o:spid="_x0000_i1054" type="#_x0000_t75" style='width:357.75pt;
2291 height:123.75pt;visibility:visible;mso-wrap-style:square'>
2292 <v:imagedata src="Magnetic-V_files/image030.png" o:title=""/>
2293</v:shape><![endif]--><![if !vml]><img border=0 width=477 height=165
2294src="Magnetic-V_files/image031.gif" v:shapes="Picture_x0020_16"><![endif]></span></p>
2295
2296<p class=MsoNormal>Press <b style='mso-bidi-font-weight:normal'><span
2297style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2298mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Ok</span></b>,
2299the nag note will also appear on the console and after a pause, the console
2300will show “request OK” indicating that the Bilbao site has responded with some
2301results. GSAS-II will next display a File Dialog asking for a project name to
2302save this project; change the directory to a useful place for your work on this
2303tutorial and give the project a name; I used <b style='mso-bidi-font-weight:
2304normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2305minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Mn3O4
230610K.<o:p></o:p></span></b></p>
2307
2308<p class=MsoNormal>The GSAS-II data window will display the 184(!) results from
2309k-SUBGROUPSMAG. (If k-SUBGROUPSMAG failed because you lack internet access,
2310this file is located in the same location as the powder data and <span
2311class=SpellE>cif</span> files used above were found. Do <b style='mso-bidi-font-weight:
2312normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2313minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>File/Open
2314Project</span></b> from the main menu to access it as “<b style='mso-bidi-font-weight:
2315normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2316minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Mn3O4
231710K.gpx</span></b>”, then do <b style='mso-bidi-font-weight:normal'><span
2318style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2319mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Save as</span></b>
2320to save it immediately in your working directory.). The Unit Cells List window
2321will show the results<br>
2322<span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_17"
2323 o:spid="_x0000_i1053" type="#_x0000_t75" style='width:360.75pt;height:293.25pt;
2324 visibility:visible;mso-wrap-style:square'>
2325 <v:imagedata src="Magnetic-V_files/image032.png" o:title=""/>
2326</v:shape><![endif]--><![if !vml]><img border=0 width=481 height=391
2327src="Magnetic-V_files/image033.gif" v:shapes="Picture_x0020_17"><![endif]></span></p>
2328
2329<p class=MsoNormal>There are a lot of possible solutions; the lowest number of
2330unique positions is 4. Let’s change the filters to <span class=GramE>Keep</span>
2331only those. Double click the Keep column heading; a popup will appear</p>
2332
2333<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2334 id="Picture_x0020_47" o:spid="_x0000_i1052" type="#_x0000_t75" style='width:188.25pt;
2335 height:126pt;visibility:visible;mso-wrap-style:square'>
2336 <v:imagedata src="Magnetic-V_files/image034.png" o:title=""/>
2337</v:shape><![endif]--><![if !vml]><img border=0 width=251 height=168
2338src="Magnetic-V_files/image035.gif" v:shapes="Picture_x0020_47"><![endif]></span></p>
2339
2340<p class=MsoNormal>Set <b style='mso-bidi-font-weight:normal'><span
2341style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2342mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>max unique</span></b>
2343to <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2344mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2345minor-latin'>4</span></b>, the <b style='mso-bidi-font-weight:normal'><span
2346style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2347mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>test for mag
2348atoms</span></b> to <span class=SpellE><b style='mso-bidi-font-weight:normal'><span
2349style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2350mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Mn</span></b></span>,
2351the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2352mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2353minor-latin'>all have moment</span></b> box and press <b style='mso-bidi-font-weight:
2354normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2355minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>OK</span></b>.
2356That cleared away a lot of solutions</p>
2357
2358<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2359 id="Picture_x0020_48" o:spid="_x0000_i1051" type="#_x0000_t75" style='width:5in;
2360 height:292.5pt;visibility:visible;mso-wrap-style:square'>
2361 <v:imagedata src="Magnetic-V_files/image036.png" o:title=""/>
2362</v:shape><![endif]--><![if !vml]><img border=0 width=480 height=390
2363src="Magnetic-V_files/image037.gif" v:shapes="Picture_x0020_48"><![endif]></span></p>
2364
2365<p class=MsoNormal>In fact there are only 4 left from the initial 205 possible
2366space groups; we’ll have to look at each in turn. If you do <span class=GramE><b
2367style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2368mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2369minor-latin'>Try</span></b></span> on each, unfortunately there are no
2370reflections within our TOF frames that systematically change so we can
2371discriminate between them. If you then click on the number in the <span
2372class=SpellE><b style='mso-bidi-font-weight:normal'><span style='font-family:
2373"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
2374minor-latin;mso-bidi-theme-font:minor-latin'>Uniq</span></b></span> column (<b
2375style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2376mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2377minor-latin'>4</span></b> in each case), GSAS-II will show the unique magnetic
2378atom positions and their magnetic moment components. For #2 (<span
2379class=SpellE>Pbn’a</span>’) we see</p>
2380
2381<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2382 id="Picture_x0020_23" o:spid="_x0000_i1050" type="#_x0000_t75" style='width:265.5pt;
2383 height:139.5pt;visibility:visible;mso-wrap-style:square'>
2384 <v:imagedata src="Magnetic-V_files/image038.png" o:title=""/>
2385</v:shape><![endif]--><![if !vml]><img border=0 width=354 height=186
2386src="Magnetic-V_files/image039.gif" v:shapes="Picture_x0020_23"><![endif]></span></p>
2387
2388<p class=MsoNormal>Press <b style='mso-bidi-font-weight:normal'><span
2389style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2390mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>OK</span></b>
2391&amp; try the next one (#3 <span class=SpellE>Pb’n’a</span>)</p>
2392
2393<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2394 id="Picture_x0020_24" o:spid="_x0000_i1049" type="#_x0000_t75" style='width:269.25pt;
2395 height:139.5pt;visibility:visible;mso-wrap-style:square'>
2396 <v:imagedata src="Magnetic-V_files/image040.png" o:title=""/>
2397</v:shape><![endif]--><![if !vml]><img border=0 width=359 height=186
2398src="Magnetic-V_files/image041.gif" v:shapes="Picture_x0020_24"><![endif]></span></p>
2399
2400<p class=MsoNormal>Again press <b style='mso-bidi-font-weight:normal'><span
2401style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2402mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>OK</span></b>
2403&amp; try the next (#4 <span class=SpellE>Pb’na</span>’)</p>
2404
2405<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2406 id="Picture_x0020_25" o:spid="_x0000_i1048" type="#_x0000_t75" style='width:269.25pt;
2407 height:139.5pt;visibility:visible;mso-wrap-style:square'>
2408 <v:imagedata src="Magnetic-V_files/image040.png" o:title=""/>
2409</v:shape><![endif]--><![if !vml]><img border=0 width=359 height=186
2410src="Magnetic-V_files/image041.gif" v:shapes="Picture_x0020_25"><![endif]></span></p>
2411
2412<p class=MsoNormal>Press <b style='mso-bidi-font-weight:normal'><span
2413style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2414mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>OK</span></b>
2415and finally the last one (#8 <span class=SpellE>Pbna</span>)</p>
2416
2417<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2418 id="Picture_x0020_26" o:spid="_x0000_i1047" type="#_x0000_t75" style='width:265.5pt;
2419 height:139.5pt;visibility:visible;mso-wrap-style:square'>
2420 <v:imagedata src="Magnetic-V_files/image042.png" o:title=""/>
2421</v:shape><![endif]--><![if !vml]><img border=0 width=354 height=186
2422src="Magnetic-V_files/image043.gif" v:shapes="Picture_x0020_26"><![endif]></span>.</p>
2423
2424<p class=MsoNormal>These seem to be in pairs two (#2 &amp; #8) with no <span
2425class=SpellE>My</span>, <span class=SpellE>Mz</span> component on one atom and
2426the other two (#3 &amp; #4) with no <span class=SpellE>Mx</span> component on
2427one atom; the other atoms are in general positions and have all three
2428components allowed. One other point for consideration is that the <span
2429class=SpellE>Mn</span> oxidation states are in the + 2 to +4 range so the high
2430spin magnetic moments could be large (4-5<span style='font-family:Symbol'>m</span><sub>B</sub>).
2431We will still have to try each in turn. Before we start we should go to the <b
2432style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2433mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2434minor-latin'>Mn3O4</span></b> phase, clear the <b style='mso-bidi-font-weight:
2435normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2436minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Unit
2437cell refine</span></b> flag and then select <b style='mso-bidi-font-weight:
2438normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2439minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Atoms</span></b>
2440and clear the refine flags there; this will avoid problems for our first
2441refinements. <b style='mso-bidi-font-weight:normal'><span style='font-family:
2442"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
2443minor-latin;mso-bidi-theme-font:minor-latin'>Save</span></b> the project.</p>
2444
2445<h2>Step 5. Trial magnetic structures for Mn<sub>3</sub>O<sub>4<o:p></o:p></sub></h2>
2446
2447<h3><span class=SpellE>Intoduction</span></h3>
2448
2449<p class=MsoNormal>In this section we will be doing the same thing using each
2450of the 4 possible magnetic solutions with the minimum number (4) of magnetic
2451atoms. For each one we have opened the initial one phase project containing the
2452k-SUBGROUPSMAG table of possible magnetic space groups. We then select one,
2453assign values to the magnetic components and then do sufficient refinements to
2454be able to compare them.</p>
2455
2456<h3 style='margin-left:.5in;text-indent:-.25in;mso-list:l5 level1 lfo12'><![if !supportLists]><span
2457style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span
2458style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Try
2459<span class=SpellE>Pbn’a</span>’ (#2)</h3>
2460
2461<p class=MsoNormal>To begin, be sure <b style='mso-bidi-font-weight:normal'><span
2462style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2463mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Mn3O4 10K.gpx</span></b>
2464is opened in your GSAS-II. Select the <b style='mso-bidi-font-weight:normal'><span
2465style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2466mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Mn3O4</span></b>
2467phase and do <b style='mso-bidi-font-weight:normal'><span style='font-family:
2468"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
2469minor-latin;mso-bidi-theme-font:minor-latin'>Compute/Select magnetic/subgroup
2470phase</span></b>; a popup selection will appear</p>
2471
2472<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2473 id="Picture_x0020_40" o:spid="_x0000_i1046" type="#_x0000_t75" style='width:187.5pt;
2474 height:155.25pt;visibility:visible;mso-wrap-style:square'>
2475 <v:imagedata src="Magnetic-V_files/image044.png" o:title=""/>
2476</v:shape><![endif]--><![if !vml]><img border=0 width=250 height=207
2477src="Magnetic-V_files/image045.gif" v:shapes="Picture_x0020_40"><![endif]></span></p>
2478
2479<p class=MsoNormal>Select the <b style='mso-bidi-font-weight:normal'><span
2480style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2481mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>1<sup>st</sup></span></b>
2482one and press <b style='mso-bidi-font-weight:normal'><span style='font-family:
2483"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
2484minor-latin;mso-bidi-theme-font:minor-latin'>OK</span></b>; a new popup will
2485appear</p>
2486
2487<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2488 id="Picture_x0020_27" o:spid="_x0000_i1045" type="#_x0000_t75" style='width:265.5pt;
2489 height:139.5pt;visibility:visible;mso-wrap-style:square'>
2490 <v:imagedata src="Magnetic-V_files/image046.png" o:title=""/>
2491</v:shape><![endif]--><![if !vml]><img border=0 width=354 height=186
2492src="Magnetic-V_files/image047.gif" v:shapes="Picture_x0020_27"><![endif]></span></p>
2493
2494<p class=MsoNormal>Press <span class=GramE><b style='mso-bidi-font-weight:normal'><span
2495style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2496mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Yes</span></b></span>;
2497a new project will be created <b style='mso-bidi-font-weight:normal'><span
2498style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2499mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Mn3O4 mag_2.gpx</span></b>
2500and you will be at the General tab for the new magnetic phase</p>
2501
2502<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2503 id="Picture_x0020_28" o:spid="_x0000_i1044" type="#_x0000_t75" style='width:359.25pt;
2504 height:201pt;visibility:visible;mso-wrap-style:square'>
2505 <v:imagedata src="Magnetic-V_files/image048.png" o:title=""/>
2506</v:shape><![endif]--><![if !vml]><img border=0 width=479 height=268
2507src="Magnetic-V_files/image049.gif" v:shapes="Picture_x0020_28"><![endif]></span></p>
2508
2509<p class=MsoNormal>Select <b style='mso-bidi-font-weight:normal'><span
2510style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2511mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Atoms</span></b>
2512and enter <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2513mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2514minor-latin'>2.0</span></b> for every <span class=SpellE><b style='mso-bidi-font-weight:
2515normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2516minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Mx</span></b></span><b
2517style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2518mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2519minor-latin'> My <span class=SpellE>Mz</span></span></b> allowed for all 4
2520atoms; it should look like</p>
2521
2522<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2523 id="Picture_x0020_29" o:spid="_x0000_i1043" type="#_x0000_t75" style='width:5in;
2524 height:111pt;visibility:visible;mso-wrap-style:square'>
2525 <v:imagedata src="Magnetic-V_files/image050.png" o:title=""/>
2526</v:shape><![endif]--><![if !vml]><img border=0 width=480 height=148
2527src="Magnetic-V_files/image051.gif" v:shapes="Picture_x0020_29"><![endif]></span></p>
2528
2529<p class=MsoNormal>Do <b style='mso-bidi-font-weight:normal'><span
2530style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2531mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Calculate/Refine</span></b>
2532for Scale &amp; Background for 2 data sets (<span class=SpellE>wR</span> =
253327.6%). Set refine for all <span class=SpellE>Mn</span> atoms to <b
2534style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2535mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2536minor-latin'>M</span></b> and do <b style='mso-bidi-font-weight:normal'><span
2537style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2538mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Calculate/Refine</span></b>
25392-3 times to convergence (<span class=SpellE>wR</span>=20.6%).</p>
2540
2541<p class=MsoNormal>Next select the <b style='mso-bidi-font-weight:normal'><span
2542style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2543mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>General</span></b>
2544tab for each phase and check the <b style='mso-bidi-font-weight:normal'><span
2545style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2546mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Refine unit
2547cell</span></b> box for each. Now do <b style='mso-bidi-font-weight:normal'><span
2548style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2549mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Calculate/Refine</span></b>
2550until convergence (my <span class=SpellE>wR</span>=16.4% after several
2551refinements).</p>
2552
2553<p class=MsoNormal><b style='mso-bidi-font-weight:normal'><span
2554style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2555mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Save</span></b>
2556the project; we may look at it later for more refinement.</p>
2557
2558<p class=MsoListParagraph style='mso-margin-top-alt:auto;mso-margin-bottom-alt:
2559auto;mso-add-space:auto;text-indent:-.25in;mso-outline-level:3;mso-list:l6 level1 lfo14;
2560display:none'><![if !supportLists]><b><span style='font-size:13.5pt;mso-fareast-font-family:
2561"Times New Roman";display:none;mso-hide:all'><span style='mso-list:Ignore'>1.<span
2562style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span></b><![endif]><b><span
2563style='font-size:13.5pt;display:none;mso-hide:all'><o:p>&nbsp;</o:p></span></b></p>
2564
2565<h3 style='margin-left:.5in;text-indent:-.25in;mso-list:l6 level1 lfo14'><![if !supportLists]><span
2566style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>2.<span
2567style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Try
2568<span class=SpellE>Pb’n’a</span> (#3)</h3>
2569
2570<p class=MsoNormal>To begin, be sure <b style='mso-bidi-font-weight:normal'><span
2571style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2572mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Mn3O4 10K.gpx</span></b>
2573is opened in your GSAS-II; we are going to repeat the above steps. Select the <b
2574style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2575mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2576minor-latin'>Mn3O4</span></b> phase and do <b style='mso-bidi-font-weight:normal'><span
2577style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2578mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Compute/Select
2579magnetic/subgroup phase</span></b>; a popup selection will appear</p>
2580
2581<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2582 id="Picture_x0020_41" o:spid="_x0000_i1042" type="#_x0000_t75" style='width:187.5pt;
2583 height:155.25pt;visibility:visible;mso-wrap-style:square'>
2584 <v:imagedata src="Magnetic-V_files/image044.png" o:title=""/>
2585</v:shape><![endif]--><![if !vml]><img border=0 width=250 height=207
2586src="Magnetic-V_files/image045.gif" v:shapes="Picture_x0020_41"><![endif]></span></p>
2587
2588<p class=MsoNormal>We’ve done the 1<sup>st</sup> one; now pick the <b
2589style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2590mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2591minor-latin'>2<sup>nd</sup></span></b> and press <b style='mso-bidi-font-weight:
2592normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2593minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>OK</span></b>.
2594A new popup will appear</p>
2595
2596<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2597 id="Picture_x0020_42" o:spid="_x0000_i1041" type="#_x0000_t75" style='width:269.25pt;
2598 height:139.5pt;visibility:visible;mso-wrap-style:square'>
2599 <v:imagedata src="Magnetic-V_files/image052.png" o:title=""/>
2600</v:shape><![endif]--><![if !vml]><img border=0 width=359 height=186
2601src="Magnetic-V_files/image053.gif" v:shapes="Picture_x0020_42"><![endif]></span></p>
2602
2603<p class=MsoNormal>Press <span class=GramE><b style='mso-bidi-font-weight:normal'><span
2604style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2605mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Yes</span></b></span>;
2606a new project will be created <b style='mso-bidi-font-weight:normal'><span
2607style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2608mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Mn3O4
2609mag_3.gpx</span></b> and you will be at the General tab for the new magnetic
2610phase</p>
2611
2612<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2613 id="Picture_x0020_43" o:spid="_x0000_i1040" type="#_x0000_t75" style='width:366.75pt;
2614 height:207pt;visibility:visible;mso-wrap-style:square'>
2615 <v:imagedata src="Magnetic-V_files/image054.png" o:title=""/>
2616</v:shape><![endif]--><![if !vml]><img border=0 width=489 height=276
2617src="Magnetic-V_files/image055.gif" v:shapes="Picture_x0020_43"><![endif]></span></p>
2618
2619<p class=MsoNormal>Select <b style='mso-bidi-font-weight:normal'><span
2620style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2621mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Atoms</span></b>
2622and enter <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2623mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2624minor-latin'>2</span></b> for every <span class=SpellE><b style='mso-bidi-font-weight:
2625normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2626minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Mx</span></b></span><b
2627style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2628mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2629minor-latin'> My <span class=SpellE>Mz</span></span></b> allowed for all 4
2630atoms; it should look like</p>
2631
2632<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2633 id="Picture_x0020_44" o:spid="_x0000_i1039" type="#_x0000_t75" style='width:365.25pt;
2634 height:91.5pt;visibility:visible;mso-wrap-style:square'>
2635 <v:imagedata src="Magnetic-V_files/image056.png" o:title=""/>
2636</v:shape><![endif]--><![if !vml]><img border=0 width=487 height=122
2637src="Magnetic-V_files/image057.gif" v:shapes="Picture_x0020_44"><![endif]></span></p>
2638
2639<p class=MsoNormal>Do <b style='mso-bidi-font-weight:normal'><span
2640style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2641mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Calculate/Refine</span></b>
2642for Scale &amp; Background for 2 data sets (<span class=SpellE>wR</span> =
264325.1%). Set refine for all <span class=SpellE>Mn</span> atoms to <b
2644style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2645mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2646minor-latin'>M</span></b> and do <b style='mso-bidi-font-weight:normal'><span
2647style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2648mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Calculate/Refine</span></b>
26492-3 times to convergence (<span class=SpellE>wR</span>=20.9%).</p>
2650
2651<p class=MsoNormal>Next select the <b style='mso-bidi-font-weight:normal'><span
2652style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2653mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>General</span></b>
2654tab for each phase and check the <b style='mso-bidi-font-weight:normal'><span
2655style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2656mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Refine unit
2657cell</span></b> box for each. Now do <b style='mso-bidi-font-weight:normal'><span
2658style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2659mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Calculate/Refine</span></b>
2660until convergence (my <span class=SpellE>wR</span>=16.9% after several
2661refinements).</p>
2662
2663<p class=MsoNormal><b style='mso-bidi-font-weight:normal'><span
2664style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2665mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Save</span></b>
2666the project; we may look at it later for more refinement.</p>
2667
2668<h3 style='margin-left:.5in;text-indent:-.25in;mso-list:l6 level1 lfo14'><![if !supportLists]><span
2669style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>3.<span
2670style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Try
2671<span class=SpellE>Pb’na</span>’ (#4)</h3>
2672
2673<p class=MsoNormal>To begin, be sure <b style='mso-bidi-font-weight:normal'><span
2674style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2675mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Mn3O4 10K.gpx</span></b>
2676is opened in your GSAS-II; we are going to repeat the above steps. Select the <b
2677style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2678mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2679minor-latin'>Mn3O4</span></b> phase and do <b style='mso-bidi-font-weight:normal'><span
2680style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2681mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Compute/Select
2682magnetic/subgroup phase</span></b>; a popup selection will appear</p>
2683
2684<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2685 id="Picture_x0020_46" o:spid="_x0000_i1038" type="#_x0000_t75" style='width:187.5pt;
2686 height:155.25pt;visibility:visible;mso-wrap-style:square'>
2687 <v:imagedata src="Magnetic-V_files/image044.png" o:title=""/>
2688</v:shape><![endif]--><![if !vml]><img border=0 width=250 height=207
2689src="Magnetic-V_files/image045.gif" v:shapes="Picture_x0020_46"><![endif]></span></p>
2690
2691<p class=MsoNormal>We’ve done the 1<sup>st</sup> two; now pick the <b
2692style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2693mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2694minor-latin'>3rd</span></b> and press <b style='mso-bidi-font-weight:normal'><span
2695style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2696mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>OK</span></b>.
2697A new popup will appear</p>
2698
2699<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2700 id="Picture_x0020_51" o:spid="_x0000_i1037" type="#_x0000_t75" style='width:269.25pt;
2701 height:139.5pt;visibility:visible;mso-wrap-style:square'>
2702 <v:imagedata src="Magnetic-V_files/image058.png" o:title=""/>
2703</v:shape><![endif]--><![if !vml]><img border=0 width=359 height=186
2704src="Magnetic-V_files/image059.gif" v:shapes="Picture_x0020_51"><![endif]></span></p>
2705
2706<p class=MsoNormal>Press <span class=GramE><b style='mso-bidi-font-weight:normal'><span
2707style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2708mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Yes</span></b></span>;
2709a new project will be created <b style='mso-bidi-font-weight:normal'><span
2710style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2711mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Mn3O4
2712mag_4.gpx</span></b> and you will be at the General tab for the new magnetic
2713phase</p>
2714
2715<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2716 id="Picture_x0020_52" o:spid="_x0000_i1036" type="#_x0000_t75" style='width:358.5pt;
2717 height:206.25pt;visibility:visible;mso-wrap-style:square'>
2718 <v:imagedata src="Magnetic-V_files/image060.png" o:title=""/>
2719</v:shape><![endif]--><![if !vml]><img border=0 width=478 height=275
2720src="Magnetic-V_files/image061.gif" v:shapes="Picture_x0020_52"><![endif]></span></p>
2721
2722<p class=MsoNormal>Select <b style='mso-bidi-font-weight:normal'><span
2723style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2724mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Atoms</span></b>
2725and enter <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2726mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2727minor-latin'>2</span></b> for every <span class=SpellE><b style='mso-bidi-font-weight:
2728normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2729minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Mx</span></b></span><b
2730style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2731mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2732minor-latin'> My <span class=SpellE>Mz</span></span></b> allowed for all 4
2733atoms; it should look like</p>
2734
2735<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2736 id="Picture_x0020_53" o:spid="_x0000_i1035" type="#_x0000_t75" style='width:355.5pt;
2737 height:94.5pt;visibility:visible;mso-wrap-style:square'>
2738 <v:imagedata src="Magnetic-V_files/image062.png" o:title=""/>
2739</v:shape><![endif]--><![if !vml]><img border=0 width=474 height=126
2740src="Magnetic-V_files/image063.gif" v:shapes="Picture_x0020_53"><![endif]></span></p>
2741
2742<p class=MsoNormal>Do <b style='mso-bidi-font-weight:normal'><span
2743style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2744mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Calculate/Refine</span></b>
2745for Scale &amp; Background for 2 data sets (<span class=SpellE>wR</span> =
274625.9%). Set refine for all <span class=SpellE>Mn</span> atoms to <b
2747style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2748mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2749minor-latin'>M</span></b> and do <b style='mso-bidi-font-weight:normal'><span
2750style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2751mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Calculate/Refine</span></b>
27522-3 times to convergence (<span class=SpellE>wR</span>=19.9%).</p>
2753
2754<p class=MsoNormal>Next select the <b style='mso-bidi-font-weight:normal'><span
2755style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2756mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>General</span></b>
2757tab for each phase and check the <b style='mso-bidi-font-weight:normal'><span
2758style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2759mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Refine unit
2760cell</span></b> box for each. Now do <b style='mso-bidi-font-weight:normal'><span
2761style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2762mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Calculate/Refine</span></b>
2763until convergence (my <span class=SpellE>wR</span>=15.8% after several
2764refinements).</p>
2765
2766<p class=MsoNormal><b style='mso-bidi-font-weight:normal'><span
2767style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2768mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Save</span></b>
2769the project; we may look at it later for more refinement.</p>
2770
2771<h3 style='margin-left:.5in;text-indent:-.25in;mso-list:l6 level1 lfo14'><![if !supportLists]><span
2772style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>4.<span
2773style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Try
2774<span class=SpellE>Pbna</span> (#8)</h3>
2775
2776<p class=MsoNormal>To begin, be sure <b style='mso-bidi-font-weight:normal'><span
2777style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2778mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Mn3O4 10K.gpx</span></b>
2779is opened in your GSAS-II; we are going to repeat the above steps. Select the <b
2780style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2781mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2782minor-latin'>Mn3O4</span></b> phase and do <b style='mso-bidi-font-weight:normal'><span
2783style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2784mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Compute/Select
2785magnetic/subgroup phase</span></b>; a popup selection will appear</p>
2786
2787<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2788 id="Picture_x0020_59" o:spid="_x0000_i1034" type="#_x0000_t75" style='width:187.5pt;
2789 height:155.25pt;visibility:visible;mso-wrap-style:square'>
2790 <v:imagedata src="Magnetic-V_files/image044.png" o:title=""/>
2791</v:shape><![endif]--><![if !vml]><img border=0 width=250 height=207
2792src="Magnetic-V_files/image064.gif" v:shapes="Picture_x0020_59"><![endif]></span></p>
2793
2794<p class=MsoNormal>We’ve done the 1<sup>st</sup> three; now pick the <b
2795style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2796mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2797minor-latin'>last</span></b> one (#8) and press <b style='mso-bidi-font-weight:
2798normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2799minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>OK</span></b>.
2800A new popup will appear</p>
2801
2802<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2803 id="Picture_x0020_64" o:spid="_x0000_i1033" type="#_x0000_t75" style='width:265.5pt;
2804 height:139.5pt;visibility:visible;mso-wrap-style:square'>
2805 <v:imagedata src="Magnetic-V_files/image065.png" o:title=""/>
2806</v:shape><![endif]--><![if !vml]><img border=0 width=354 height=186
2807src="Magnetic-V_files/image066.gif" v:shapes="Picture_x0020_64"><![endif]></span></p>
2808
2809<p class=MsoNormal>Press <span class=GramE><b style='mso-bidi-font-weight:normal'><span
2810style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2811mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Yes</span></b></span>;
2812a new project will be created <b style='mso-bidi-font-weight:normal'><span
2813style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2814mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Mn3O4
2815mag_4.gpx</span></b> and you will be at the General tab for the new magnetic
2816phase</p>
2817
2818<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2819 id="Picture_x0020_65" o:spid="_x0000_i1032" type="#_x0000_t75" style='width:359.25pt;
2820 height:203.25pt;visibility:visible;mso-wrap-style:square'>
2821 <v:imagedata src="Magnetic-V_files/image067.png" o:title=""/>
2822</v:shape><![endif]--><![if !vml]><img border=0 width=479 height=271
2823src="Magnetic-V_files/image068.gif" v:shapes="Picture_x0020_65"><![endif]></span></p>
2824
2825<p class=MsoNormal>Select <b style='mso-bidi-font-weight:normal'><span
2826style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2827mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Atoms</span></b>
2828and enter <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2829mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2830minor-latin'>2</span></b> for every <span class=SpellE><b style='mso-bidi-font-weight:
2831normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2832minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Mx</span></b></span><b
2833style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2834mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2835minor-latin'> My <span class=SpellE>Mz</span></span></b> allowed for all 4
2836atoms; it should look like</p>
2837
2838<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2839 id="Picture_x0020_67" o:spid="_x0000_i1031" type="#_x0000_t75" style='width:356.25pt;
2840 height:90pt;visibility:visible;mso-wrap-style:square'>
2841 <v:imagedata src="Magnetic-V_files/image069.png" o:title=""/>
2842</v:shape><![endif]--><![if !vml]><img border=0 width=475 height=120
2843src="Magnetic-V_files/image070.gif" v:shapes="Picture_x0020_67"><![endif]></span></p>
2844
2845<p class=MsoNormal>Do <b style='mso-bidi-font-weight:normal'><span
2846style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2847mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Calculate/Refine</span></b>
2848for Scale &amp; Background for 2 data sets (<span class=SpellE>wR</span> =
284928.8%). Set refine for all <span class=SpellE>Mn</span> atoms to <b
2850style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2851mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2852minor-latin'>M</span></b> and do <b style='mso-bidi-font-weight:normal'><span
2853style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2854mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Calculate/Refine</span></b>
28552-3 times to convergence (<span class=SpellE>wR</span>=22.7%).</p>
2856
2857<p class=MsoNormal>Next select the <b style='mso-bidi-font-weight:normal'><span
2858style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2859mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>General</span></b>
2860tab for each phase and check the <b style='mso-bidi-font-weight:normal'><span
2861style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2862mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Refine unit
2863cell</span></b> box for each. Now do <b style='mso-bidi-font-weight:normal'><span
2864style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2865mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Calculate/Refine</span></b>
2866until convergence (my <span class=SpellE>wR</span>=19.4% after several
2867refinements).</p>
2868
2869<p class=MsoNormal>Save the project; we may look at it later for more
2870refinement.</p>
2871
2872<h3>Review results and complete refinement</h3>
2873
2874<p class=MsoNormal>Comparing the final <span class=SpellE>wR</span> values for
2875the 4 structures gives the following order: 1) <span class=SpellE>Pb’na</span>’
2876(#4) <span class=SpellE>wR</span>=15.8%, 2) <span class=SpellE>Pbn’a</span>’
2877(#2) <span class=SpellE>wR</span>= 16.4%, 3) <span class=SpellE>Pb’n’a</span>
2878(#3) <span class=SpellE>wR</span>=16.9% and 4) <span class=SpellE>Pbna</span>
2879(#8) <span class=SpellE>wR</span>=19.4%. Clearly, #8 is poorest and #4 is best
2880in terms of residuals. The pattern for the higher d-spacing frame shows the fit</p>
2881
2882<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2883 id="Picture_x0020_68" o:spid="_x0000_i1030" type="#_x0000_t75" style='width:5in;
2884 height:319.5pt;visibility:visible;mso-wrap-style:square'>
2885 <v:imagedata src="Magnetic-V_files/image071.png" o:title=""/>
2886</v:shape><![endif]--><![if !vml]><img border=0 width=480 height=426
2887src="Magnetic-V_files/image072.gif" v:shapes="Picture_x0020_68"><![endif]></span></p>
2888
2889<p class=MsoNormal>The principal problem seems to be peak positions; the
2890magnitudes seem ok which indicates that the magnetic structure is correct.</p>
2891
2892<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2893 id="Picture_x0020_69" o:spid="_x0000_i1029" type="#_x0000_t75" style='width:5in;
2894 height:94.5pt;visibility:visible;mso-wrap-style:square'>
2895 <v:imagedata src="Magnetic-V_files/image073.png" o:title=""/>
2896</v:shape><![endif]--><![if !vml]><img border=0 width=480 height=126
2897src="Magnetic-V_files/image074.gif" v:shapes="Picture_x0020_69"><![endif]></span></p>
2898
2899<p class=MsoNormal>Looking at the magnetic moment components, it appears that <span
2900class=SpellE>Mx</span> could be zero for all atoms. Let’s try this; set all <span
2901class=SpellE><b style='mso-bidi-font-weight:normal'><span style='font-family:
2902"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
2903minor-latin;mso-bidi-theme-font:minor-latin'>Mx</span></b></span><b
2904style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2905mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2906minor-latin'> = 0</span></b>. Now we have to add holds on these in Constraints
2907to keep them at zero (and avoid possible least-squares singularities). Go to <b
2908style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2909mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2910minor-latin'>Constraints</span></b> and do <b style='mso-bidi-font-weight:normal'><span
2911style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2912mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Edit Constr<span
2913class=GramE>./</span>Add hold</span></b>; a popup will appear</p>
2914
2915<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2916 id="Picture_x0020_70" o:spid="_x0000_i1028" type="#_x0000_t75" style='width:7in;
2917 height:252.75pt;visibility:visible;mso-wrap-style:square'>
2918 <v:imagedata src="Magnetic-V_files/image075.png" o:title=""/>
2919</v:shape><![endif]--><![if !vml]><img border=0 width=672 height=337
2920src="Magnetic-V_files/image076.gif" v:shapes="Picture_x0020_70"><![endif]></span></p>
2921
2922<p class=MsoNormal>Use <span class=SpellE><b style='mso-bidi-font-weight:normal'><span
2923style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2924mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Mx</span></b></span>
2925for the filter and select all that shows (it doesn’t matter that one is fixed
2926by symmetry). The Constraints list will show the holds at the bottom</p>
2927
2928<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2929 id="Picture_x0020_49" o:spid="_x0000_i1027" type="#_x0000_t75" style='width:440.25pt;
2930 height:476.25pt;visibility:visible;mso-wrap-style:square'>
2931 <v:imagedata src="Magnetic-V_files/image077.png" o:title=""/>
2932</v:shape><![endif]--><![if !vml]><img border=0 width=587 height=635
2933src="Magnetic-V_files/image078.gif" v:shapes="Picture_x0020_49"><![endif]></span></p>
2934
2935<p class=MsoNormal>Do <b style='mso-bidi-font-weight:normal'><span
2936style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2937mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Calculate/Refine</span></b>
2938until convergence (<span class=SpellE>wR</span>=15.8%); it is essentially
2939unchanged showing that <span class=SpellE>Mx</span>=0 is a valid assumption. In
2940addition it appears that <span class=SpellE>Mz</span>=0 for the 1<sup>st</sup> <span
2941class=SpellE>Mn</span> atom. Set <span class=SpellE><b style='mso-bidi-font-weight:
2942normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2943minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Mz</span></b></span><b
2944style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2945mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2946minor-latin'>=0</span></b> for it and add the appropriate hold for it to the
2947constraints list. Finally we can refine the remaining atom parameters; set <b
2948style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2949mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2950minor-latin'>U</span></b> for all atoms and <b style='mso-bidi-font-weight:
2951normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2952minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>XU</span></b>
2953for the O-atom in the chemical cell, and <b style='mso-bidi-font-weight:normal'><span
2954style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2955mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>UM</span></b>
2956for all <span class=SpellE>Mn</span> atoms in the magnetic cell. Whatever
2957constraints are needed to tie these together have already been entered in the
2958Constraints list. Do <b style='mso-bidi-font-weight:normal'><span
2959style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2960mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Calculate/Refine</span></b>
2961until convergence (<span class=SpellE>wR</span>=15.9%); the residual is
2962essentially unchanged. These parameters were already well determined from the
296360K data. We still see peak position errors especially for the magnetic peaks
2964at high d-spacing. This probably arises from a bit of magnetically induced
2965strain on the lattice. We can explore this by refining the <span class=SpellE>Dij</span>
2966coefficients for the magnetic phase. Go to the <b style='mso-bidi-font-weight:
2967normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2968minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Data</span></b>
2969tab for the magnetic phase</p>
2970
2971<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2972 id="Picture_x0020_72" o:spid="_x0000_i1026" type="#_x0000_t75" style='width:445.5pt;
2973 height:335.25pt;visibility:visible;mso-wrap-style:square'>
2974 <v:imagedata src="Magnetic-V_files/image079.png" o:title=""/>
2975</v:shape><![endif]--><![if !vml]><img border=0 width=594 height=447
2976src="Magnetic-V_files/image080.gif" v:shapes="Picture_x0020_72"><![endif]></span><br>
2977<span class=GramE>and</span> set the refine boxes for <b style='mso-bidi-font-weight:
2978normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2979minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>D11
2980D22</span></b> &amp; <b style='mso-bidi-font-weight:normal'><span
2981style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2982mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>D33</span></b>
2983for both histograms. (<span class=GramE>do</span> not be tempted to do the same
2984for the chemical phase – that will result in a singular matrix error because of
2985the coupling with the lattice parameters). Do <b style='mso-bidi-font-weight:
2986normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2987minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Calculate/Refine</span></b>
2988until convergence; my <span class=SpellE>wR</span>=15.2% is significantly
2989better showing that magnetic strain is a possibility. Since D11 &amp; D33 are
2990&lt; than D22, they could be reset to zero &amp; not refined. In that case <span
2991class=SpellE>wR</span>=15.2% again indicating that all the magnetic strain is
2992along the b-axis (the one that was doubled). This analysis is not strictly
2993correct because it does not allow the chemical cell to show the magnetic
2994strain. To do this one has to describe the chemical structure in the doubled
2995magnetic cell with the space group <span class=SpellE>Pbna</span> (probably
2996doubling or more the number of atom positions and having a very unstable
2997refinement to deal with). Next we examine our result.</p>
2998
2999<p class=MsoNormal>Go to the <b style='mso-bidi-font-weight:normal'><span
3000style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
3001mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Draw Atoms</span></b>
3002tab for the magnetic phase. Then select all the atoms and do <span class=GramE><b
3003style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3004mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3005minor-latin'>Edit</span></b></span><b style='mso-bidi-font-weight:normal'><span
3006style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
3007mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'> Figure/Fill
3008unit cell</span></b>. The structure will be redrawn showing the complex
3009magnetic structure.</p>
3010
3011<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
3012 id="Picture_x0020_73" o:spid="_x0000_i1025" type="#_x0000_t75" style='width:361.5pt;
3013 height:321pt;visibility:visible;mso-wrap-style:square'>
3014 <v:imagedata src="Magnetic-V_files/image081.png" o:title=""/>
3015</v:shape><![endif]--><![if !vml]><img border=0 width=482 height=428
3016src="Magnetic-V_files/image082.gif" v:shapes="Picture_x0020_73"><![endif]></span></p>
3017
3018<p class=MsoNormal>I’ve colored the tetrahedral <span class=SpellE>Mn</span>
3019atoms as orange to distinguish them from the octahedral ones; you can do that
3020by selecting <b style='mso-bidi-font-weight:normal'><span style='font-family:
3021"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
3022minor-latin;mso-bidi-theme-font:minor-latin'>Mn1_0</span></b> from the <b
3023style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3024mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3025minor-latin'>Name</span></b> column (double click the heading and select from
3026the popup). Then do <b style='mso-bidi-font-weight:normal'><span
3027style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
3028mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Edit
3029Figure/Atom color</span></b>; select the color from the palette. The
3030tetrahedral ones are ordered aligned <span class=SpellE>ferromagnetically</span>
3031along the doubled b-axis while the rest are in two intersecting ferromagnetic
3032layers to give an overall antiferromagnetic structure. This arrangement is
3033essentially that of Jensen &amp; Nielsen but with a properly selected magnetic
3034space group, <span class=SpellE>Pb’na</span>’, as a subgroup of I4<sub>1</sub>/<span
3035class=SpellE>amd</span>, and associated set of unique magnetic <span
3036class=SpellE>Mn</span> atoms. This completes this tutorial, you can save the
3037project if you wish.</p>
3038
3039</div>
3040
3041</body>
3042
3043</html>
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