source: Tutorials/Magnetic-V/Magnetic-V.htm @ 4580

Last change on this file since 4580 was 4580, checked in by toby, 16 months ago

minor tutorial changes

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412  <w:LsdException Locked="false" Priority="62" Name="Light Grid Accent 1"/>
413  <w:LsdException Locked="false" Priority="63" Name="Medium Shading 1 Accent 1"/>
414  <w:LsdException Locked="false" Priority="64" Name="Medium Shading 2 Accent 1"/>
415  <w:LsdException Locked="false" Priority="65" Name="Medium List 1 Accent 1"/>
416  <w:LsdException Locked="false" SemiHidden="true" Name="Revision"/>
417  <w:LsdException Locked="false" Priority="34" QFormat="true"
418   Name="List Paragraph"/>
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420  <w:LsdException Locked="false" Priority="30" QFormat="true"
421   Name="Intense Quote"/>
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423  <w:LsdException Locked="false" Priority="67" Name="Medium Grid 1 Accent 1"/>
424  <w:LsdException Locked="false" Priority="68" Name="Medium Grid 2 Accent 1"/>
425  <w:LsdException Locked="false" Priority="69" Name="Medium Grid 3 Accent 1"/>
426  <w:LsdException Locked="false" Priority="70" Name="Dark List Accent 1"/>
427  <w:LsdException Locked="false" Priority="71" Name="Colorful Shading Accent 1"/>
428  <w:LsdException Locked="false" Priority="72" Name="Colorful List Accent 1"/>
429  <w:LsdException Locked="false" Priority="73" Name="Colorful Grid Accent 1"/>
430  <w:LsdException Locked="false" Priority="60" Name="Light Shading Accent 2"/>
431  <w:LsdException Locked="false" Priority="61" Name="Light List Accent 2"/>
432  <w:LsdException Locked="false" Priority="62" Name="Light Grid Accent 2"/>
433  <w:LsdException Locked="false" Priority="63" Name="Medium Shading 1 Accent 2"/>
434  <w:LsdException Locked="false" Priority="64" Name="Medium Shading 2 Accent 2"/>
435  <w:LsdException Locked="false" Priority="65" Name="Medium List 1 Accent 2"/>
436  <w:LsdException Locked="false" Priority="66" Name="Medium List 2 Accent 2"/>
437  <w:LsdException Locked="false" Priority="67" Name="Medium Grid 1 Accent 2"/>
438  <w:LsdException Locked="false" Priority="68" Name="Medium Grid 2 Accent 2"/>
439  <w:LsdException Locked="false" Priority="69" Name="Medium Grid 3 Accent 2"/>
440  <w:LsdException Locked="false" Priority="70" Name="Dark List Accent 2"/>
441  <w:LsdException Locked="false" Priority="71" Name="Colorful Shading Accent 2"/>
442  <w:LsdException Locked="false" Priority="72" Name="Colorful List Accent 2"/>
443  <w:LsdException Locked="false" Priority="73" Name="Colorful Grid Accent 2"/>
444  <w:LsdException Locked="false" Priority="60" Name="Light Shading Accent 3"/>
445  <w:LsdException Locked="false" Priority="61" Name="Light List Accent 3"/>
446  <w:LsdException Locked="false" Priority="62" Name="Light Grid Accent 3"/>
447  <w:LsdException Locked="false" Priority="63" Name="Medium Shading 1 Accent 3"/>
448  <w:LsdException Locked="false" Priority="64" Name="Medium Shading 2 Accent 3"/>
449  <w:LsdException Locked="false" Priority="65" Name="Medium List 1 Accent 3"/>
450  <w:LsdException Locked="false" Priority="66" Name="Medium List 2 Accent 3"/>
451  <w:LsdException Locked="false" Priority="67" Name="Medium Grid 1 Accent 3"/>
452  <w:LsdException Locked="false" Priority="68" Name="Medium Grid 2 Accent 3"/>
453  <w:LsdException Locked="false" Priority="69" Name="Medium Grid 3 Accent 3"/>
454  <w:LsdException Locked="false" Priority="70" Name="Dark List Accent 3"/>
455  <w:LsdException Locked="false" Priority="71" Name="Colorful Shading Accent 3"/>
456  <w:LsdException Locked="false" Priority="72" Name="Colorful List Accent 3"/>
457  <w:LsdException Locked="false" Priority="73" Name="Colorful Grid Accent 3"/>
458  <w:LsdException Locked="false" Priority="60" Name="Light Shading Accent 4"/>
459  <w:LsdException Locked="false" Priority="61" Name="Light List Accent 4"/>
460  <w:LsdException Locked="false" Priority="62" Name="Light Grid Accent 4"/>
461  <w:LsdException Locked="false" Priority="63" Name="Medium Shading 1 Accent 4"/>
462  <w:LsdException Locked="false" Priority="64" Name="Medium Shading 2 Accent 4"/>
463  <w:LsdException Locked="false" Priority="65" Name="Medium List 1 Accent 4"/>
464  <w:LsdException Locked="false" Priority="66" Name="Medium List 2 Accent 4"/>
465  <w:LsdException Locked="false" Priority="67" Name="Medium Grid 1 Accent 4"/>
466  <w:LsdException Locked="false" Priority="68" Name="Medium Grid 2 Accent 4"/>
467  <w:LsdException Locked="false" Priority="69" Name="Medium Grid 3 Accent 4"/>
468  <w:LsdException Locked="false" Priority="70" Name="Dark List Accent 4"/>
469  <w:LsdException Locked="false" Priority="71" Name="Colorful Shading Accent 4"/>
470  <w:LsdException Locked="false" Priority="72" Name="Colorful List Accent 4"/>
471  <w:LsdException Locked="false" Priority="73" Name="Colorful Grid Accent 4"/>
472  <w:LsdException Locked="false" Priority="60" Name="Light Shading Accent 5"/>
473  <w:LsdException Locked="false" Priority="61" Name="Light List Accent 5"/>
474  <w:LsdException Locked="false" Priority="62" Name="Light Grid Accent 5"/>
475  <w:LsdException Locked="false" Priority="63" Name="Medium Shading 1 Accent 5"/>
476  <w:LsdException Locked="false" Priority="64" Name="Medium Shading 2 Accent 5"/>
477  <w:LsdException Locked="false" Priority="65" Name="Medium List 1 Accent 5"/>
478  <w:LsdException Locked="false" Priority="66" Name="Medium List 2 Accent 5"/>
479  <w:LsdException Locked="false" Priority="67" Name="Medium Grid 1 Accent 5"/>
480  <w:LsdException Locked="false" Priority="68" Name="Medium Grid 2 Accent 5"/>
481  <w:LsdException Locked="false" Priority="69" Name="Medium Grid 3 Accent 5"/>
482  <w:LsdException Locked="false" Priority="70" Name="Dark List Accent 5"/>
483  <w:LsdException Locked="false" Priority="71" Name="Colorful Shading Accent 5"/>
484  <w:LsdException Locked="false" Priority="72" Name="Colorful List Accent 5"/>
485  <w:LsdException Locked="false" Priority="73" Name="Colorful Grid Accent 5"/>
486  <w:LsdException Locked="false" Priority="60" Name="Light Shading Accent 6"/>
487  <w:LsdException Locked="false" Priority="61" Name="Light List Accent 6"/>
488  <w:LsdException Locked="false" Priority="62" Name="Light Grid Accent 6"/>
489  <w:LsdException Locked="false" Priority="63" Name="Medium Shading 1 Accent 6"/>
490  <w:LsdException Locked="false" Priority="64" Name="Medium Shading 2 Accent 6"/>
491  <w:LsdException Locked="false" Priority="65" Name="Medium List 1 Accent 6"/>
492  <w:LsdException Locked="false" Priority="66" Name="Medium List 2 Accent 6"/>
493  <w:LsdException Locked="false" Priority="67" Name="Medium Grid 1 Accent 6"/>
494  <w:LsdException Locked="false" Priority="68" Name="Medium Grid 2 Accent 6"/>
495  <w:LsdException Locked="false" Priority="69" Name="Medium Grid 3 Accent 6"/>
496  <w:LsdException Locked="false" Priority="70" Name="Dark List Accent 6"/>
497  <w:LsdException Locked="false" Priority="71" Name="Colorful Shading Accent 6"/>
498  <w:LsdException Locked="false" Priority="72" Name="Colorful List Accent 6"/>
499  <w:LsdException Locked="false" Priority="73" Name="Colorful Grid Accent 6"/>
500  <w:LsdException Locked="false" Priority="19" QFormat="true"
501   Name="Subtle Emphasis"/>
502  <w:LsdException Locked="false" Priority="21" QFormat="true"
503   Name="Intense Emphasis"/>
504  <w:LsdException Locked="false" Priority="31" QFormat="true"
505   Name="Subtle Reference"/>
506  <w:LsdException Locked="false" Priority="32" QFormat="true"
507   Name="Intense Reference"/>
508  <w:LsdException Locked="false" Priority="33" QFormat="true" Name="Book Title"/>
509  <w:LsdException Locked="false" Priority="37" SemiHidden="true"
510   UnhideWhenUsed="true" Name="Bibliography"/>
511  <w:LsdException Locked="false" Priority="39" SemiHidden="true"
512   UnhideWhenUsed="true" QFormat="true" Name="TOC Heading"/>
513  <w:LsdException Locked="false" Priority="41" Name="Plain Table 1"/>
514  <w:LsdException Locked="false" Priority="42" Name="Plain Table 2"/>
515  <w:LsdException Locked="false" Priority="43" Name="Plain Table 3"/>
516  <w:LsdException Locked="false" Priority="44" Name="Plain Table 4"/>
517  <w:LsdException Locked="false" Priority="45" Name="Plain Table 5"/>
518  <w:LsdException Locked="false" Priority="40" Name="Grid Table Light"/>
519  <w:LsdException Locked="false" Priority="46" Name="Grid Table 1 Light"/>
520  <w:LsdException Locked="false" Priority="47" Name="Grid Table 2"/>
521  <w:LsdException Locked="false" Priority="48" Name="Grid Table 3"/>
522  <w:LsdException Locked="false" Priority="49" Name="Grid Table 4"/>
523  <w:LsdException Locked="false" Priority="50" Name="Grid Table 5 Dark"/>
524  <w:LsdException Locked="false" Priority="51" Name="Grid Table 6 Colorful"/>
525  <w:LsdException Locked="false" Priority="52" Name="Grid Table 7 Colorful"/>
526  <w:LsdException Locked="false" Priority="46"
527   Name="Grid Table 1 Light Accent 1"/>
528  <w:LsdException Locked="false" Priority="47" Name="Grid Table 2 Accent 1"/>
529  <w:LsdException Locked="false" Priority="48" Name="Grid Table 3 Accent 1"/>
530  <w:LsdException Locked="false" Priority="49" Name="Grid Table 4 Accent 1"/>
531  <w:LsdException Locked="false" Priority="50" Name="Grid Table 5 Dark Accent 1"/>
532  <w:LsdException Locked="false" Priority="51"
533   Name="Grid Table 6 Colorful Accent 1"/>
534  <w:LsdException Locked="false" Priority="52"
535   Name="Grid Table 7 Colorful Accent 1"/>
536  <w:LsdException Locked="false" Priority="46"
537   Name="Grid Table 1 Light Accent 2"/>
538  <w:LsdException Locked="false" Priority="47" Name="Grid Table 2 Accent 2"/>
539  <w:LsdException Locked="false" Priority="48" Name="Grid Table 3 Accent 2"/>
540  <w:LsdException Locked="false" Priority="49" Name="Grid Table 4 Accent 2"/>
541  <w:LsdException Locked="false" Priority="50" Name="Grid Table 5 Dark Accent 2"/>
542  <w:LsdException Locked="false" Priority="51"
543   Name="Grid Table 6 Colorful Accent 2"/>
544  <w:LsdException Locked="false" Priority="52"
545   Name="Grid Table 7 Colorful Accent 2"/>
546  <w:LsdException Locked="false" Priority="46"
547   Name="Grid Table 1 Light Accent 3"/>
548  <w:LsdException Locked="false" Priority="47" Name="Grid Table 2 Accent 3"/>
549  <w:LsdException Locked="false" Priority="48" Name="Grid Table 3 Accent 3"/>
550  <w:LsdException Locked="false" Priority="49" Name="Grid Table 4 Accent 3"/>
551  <w:LsdException Locked="false" Priority="50" Name="Grid Table 5 Dark Accent 3"/>
552  <w:LsdException Locked="false" Priority="51"
553   Name="Grid Table 6 Colorful Accent 3"/>
554  <w:LsdException Locked="false" Priority="52"
555   Name="Grid Table 7 Colorful Accent 3"/>
556  <w:LsdException Locked="false" Priority="46"
557   Name="Grid Table 1 Light Accent 4"/>
558  <w:LsdException Locked="false" Priority="47" Name="Grid Table 2 Accent 4"/>
559  <w:LsdException Locked="false" Priority="48" Name="Grid Table 3 Accent 4"/>
560  <w:LsdException Locked="false" Priority="49" Name="Grid Table 4 Accent 4"/>
561  <w:LsdException Locked="false" Priority="50" Name="Grid Table 5 Dark Accent 4"/>
562  <w:LsdException Locked="false" Priority="51"
563   Name="Grid Table 6 Colorful Accent 4"/>
564  <w:LsdException Locked="false" Priority="52"
565   Name="Grid Table 7 Colorful Accent 4"/>
566  <w:LsdException Locked="false" Priority="46"
567   Name="Grid Table 1 Light Accent 5"/>
568  <w:LsdException Locked="false" Priority="47" Name="Grid Table 2 Accent 5"/>
569  <w:LsdException Locked="false" Priority="48" Name="Grid Table 3 Accent 5"/>
570  <w:LsdException Locked="false" Priority="49" Name="Grid Table 4 Accent 5"/>
571  <w:LsdException Locked="false" Priority="50" Name="Grid Table 5 Dark Accent 5"/>
572  <w:LsdException Locked="false" Priority="51"
573   Name="Grid Table 6 Colorful Accent 5"/>
574  <w:LsdException Locked="false" Priority="52"
575   Name="Grid Table 7 Colorful Accent 5"/>
576  <w:LsdException Locked="false" Priority="46"
577   Name="Grid Table 1 Light Accent 6"/>
578  <w:LsdException Locked="false" Priority="47" Name="Grid Table 2 Accent 6"/>
579  <w:LsdException Locked="false" Priority="48" Name="Grid Table 3 Accent 6"/>
580  <w:LsdException Locked="false" Priority="49" Name="Grid Table 4 Accent 6"/>
581  <w:LsdException Locked="false" Priority="50" Name="Grid Table 5 Dark Accent 6"/>
582  <w:LsdException Locked="false" Priority="51"
583   Name="Grid Table 6 Colorful Accent 6"/>
584  <w:LsdException Locked="false" Priority="52"
585   Name="Grid Table 7 Colorful Accent 6"/>
586  <w:LsdException Locked="false" Priority="46" Name="List Table 1 Light"/>
587  <w:LsdException Locked="false" Priority="47" Name="List Table 2"/>
588  <w:LsdException Locked="false" Priority="48" Name="List Table 3"/>
589  <w:LsdException Locked="false" Priority="49" Name="List Table 4"/>
590  <w:LsdException Locked="false" Priority="50" Name="List Table 5 Dark"/>
591  <w:LsdException Locked="false" Priority="51" Name="List Table 6 Colorful"/>
592  <w:LsdException Locked="false" Priority="52" Name="List Table 7 Colorful"/>
593  <w:LsdException Locked="false" Priority="46"
594   Name="List Table 1 Light Accent 1"/>
595  <w:LsdException Locked="false" Priority="47" Name="List Table 2 Accent 1"/>
596  <w:LsdException Locked="false" Priority="48" Name="List Table 3 Accent 1"/>
597  <w:LsdException Locked="false" Priority="49" Name="List Table 4 Accent 1"/>
598  <w:LsdException Locked="false" Priority="50" Name="List Table 5 Dark Accent 1"/>
599  <w:LsdException Locked="false" Priority="51"
600   Name="List Table 6 Colorful Accent 1"/>
601  <w:LsdException Locked="false" Priority="52"
602   Name="List Table 7 Colorful Accent 1"/>
603  <w:LsdException Locked="false" Priority="46"
604   Name="List Table 1 Light Accent 2"/>
605  <w:LsdException Locked="false" Priority="47" Name="List Table 2 Accent 2"/>
606  <w:LsdException Locked="false" Priority="48" Name="List Table 3 Accent 2"/>
607  <w:LsdException Locked="false" Priority="49" Name="List Table 4 Accent 2"/>
608  <w:LsdException Locked="false" Priority="50" Name="List Table 5 Dark Accent 2"/>
609  <w:LsdException Locked="false" Priority="51"
610   Name="List Table 6 Colorful Accent 2"/>
611  <w:LsdException Locked="false" Priority="52"
612   Name="List Table 7 Colorful Accent 2"/>
613  <w:LsdException Locked="false" Priority="46"
614   Name="List Table 1 Light Accent 3"/>
615  <w:LsdException Locked="false" Priority="47" Name="List Table 2 Accent 3"/>
616  <w:LsdException Locked="false" Priority="48" Name="List Table 3 Accent 3"/>
617  <w:LsdException Locked="false" Priority="49" Name="List Table 4 Accent 3"/>
618  <w:LsdException Locked="false" Priority="50" Name="List Table 5 Dark Accent 3"/>
619  <w:LsdException Locked="false" Priority="51"
620   Name="List Table 6 Colorful Accent 3"/>
621  <w:LsdException Locked="false" Priority="52"
622   Name="List Table 7 Colorful Accent 3"/>
623  <w:LsdException Locked="false" Priority="46"
624   Name="List Table 1 Light Accent 4"/>
625  <w:LsdException Locked="false" Priority="47" Name="List Table 2 Accent 4"/>
626  <w:LsdException Locked="false" Priority="48" Name="List Table 3 Accent 4"/>
627  <w:LsdException Locked="false" Priority="49" Name="List Table 4 Accent 4"/>
628  <w:LsdException Locked="false" Priority="50" Name="List Table 5 Dark Accent 4"/>
629  <w:LsdException Locked="false" Priority="51"
630   Name="List Table 6 Colorful Accent 4"/>
631  <w:LsdException Locked="false" Priority="52"
632   Name="List Table 7 Colorful Accent 4"/>
633  <w:LsdException Locked="false" Priority="46"
634   Name="List Table 1 Light Accent 5"/>
635  <w:LsdException Locked="false" Priority="47" Name="List Table 2 Accent 5"/>
636  <w:LsdException Locked="false" Priority="48" Name="List Table 3 Accent 5"/>
637  <w:LsdException Locked="false" Priority="49" Name="List Table 4 Accent 5"/>
638  <w:LsdException Locked="false" Priority="50" Name="List Table 5 Dark Accent 5"/>
639  <w:LsdException Locked="false" Priority="51"
640   Name="List Table 6 Colorful Accent 5"/>
641  <w:LsdException Locked="false" Priority="52"
642   Name="List Table 7 Colorful Accent 5"/>
643  <w:LsdException Locked="false" Priority="46"
644   Name="List Table 1 Light Accent 6"/>
645  <w:LsdException Locked="false" Priority="47" Name="List Table 2 Accent 6"/>
646  <w:LsdException Locked="false" Priority="48" Name="List Table 3 Accent 6"/>
647  <w:LsdException Locked="false" Priority="49" Name="List Table 4 Accent 6"/>
648  <w:LsdException Locked="false" Priority="50" Name="List Table 5 Dark Accent 6"/>
649  <w:LsdException Locked="false" Priority="51"
650   Name="List Table 6 Colorful Accent 6"/>
651  <w:LsdException Locked="false" Priority="52"
652   Name="List Table 7 Colorful Accent 6"/>
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787        text-decoration:underline;
788        text-underline:single;}
789p.MsoDocumentMap, li.MsoDocumentMap, div.MsoDocumentMap
790        {mso-style-noshow:yes;
791        mso-style-priority:99;
792        mso-style-link:"Document Map Char";
793        margin:0in;
794        margin-bottom:.0001pt;
795        mso-pagination:widow-orphan;
796        font-size:8.0pt;
797        font-family:"Tahoma",sans-serif;
798        mso-fareast-font-family:"Times New Roman";
799        mso-fareast-theme-font:minor-fareast;}
800p
801        {mso-style-noshow:yes;
802        mso-style-priority:99;
803        mso-margin-top-alt:auto;
804        margin-right:0in;
805        mso-margin-bottom-alt:auto;
806        margin-left:0in;
807        mso-pagination:widow-orphan;
808        font-size:12.0pt;
809        font-family:"Times New Roman",serif;
810        mso-fareast-font-family:"Times New Roman";
811        mso-fareast-theme-font:minor-fareast;}
812pre
813        {mso-style-noshow:yes;
814        mso-style-priority:99;
815        mso-style-link:"HTML Preformatted Char";
816        margin:0in;
817        margin-bottom:.0001pt;
818        mso-pagination:widow-orphan;
819        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;
820        font-size:10.0pt;
821        font-family:"Courier New";
822        mso-fareast-font-family:"Times New Roman";}
823p.MsoAcetate, li.MsoAcetate, div.MsoAcetate
824        {mso-style-noshow:yes;
825        mso-style-priority:99;
826        mso-style-link:"Balloon Text Char";
827        margin:0in;
828        margin-bottom:.0001pt;
829        mso-pagination:widow-orphan;
830        font-size:8.0pt;
831        font-family:"Tahoma",sans-serif;
832        mso-fareast-font-family:"Times New Roman";
833        mso-fareast-theme-font:minor-fareast;}
834span.MsoPlaceholderText
835        {mso-style-noshow:yes;
836        mso-style-priority:99;
837        mso-style-unhide:no;
838        color:gray;}
839p.MsoNoSpacing, li.MsoNoSpacing, div.MsoNoSpacing
840        {mso-style-noshow:yes;
841        mso-style-priority:1;
842        mso-style-unhide:no;
843        mso-style-qformat:yes;
844        mso-style-parent:"";
845        margin:0in;
846        margin-bottom:.0001pt;
847        mso-pagination:widow-orphan;
848        font-size:12.0pt;
849        font-family:"Times New Roman",serif;
850        mso-fareast-font-family:"Times New Roman";
851        mso-fareast-theme-font:minor-fareast;}
852p.MsoListParagraph, li.MsoListParagraph, div.MsoListParagraph
853        {mso-style-noshow:yes;
854        mso-style-priority:34;
855        mso-style-unhide:no;
856        mso-style-qformat:yes;
857        margin-top:0in;
858        margin-right:0in;
859        margin-bottom:0in;
860        margin-left:.5in;
861        margin-bottom:.0001pt;
862        mso-add-space:auto;
863        mso-pagination:widow-orphan;
864        font-size:12.0pt;
865        font-family:"Times New Roman",serif;
866        mso-fareast-font-family:"Times New Roman";
867        mso-fareast-theme-font:minor-fareast;}
868p.MsoListParagraphCxSpFirst, li.MsoListParagraphCxSpFirst, div.MsoListParagraphCxSpFirst
869        {mso-style-noshow:yes;
870        mso-style-priority:34;
871        mso-style-unhide:no;
872        mso-style-qformat:yes;
873        mso-style-type:export-only;
874        margin-top:0in;
875        margin-right:0in;
876        margin-bottom:0in;
877        margin-left:.5in;
878        margin-bottom:.0001pt;
879        mso-add-space:auto;
880        mso-pagination:widow-orphan;
881        font-size:12.0pt;
882        font-family:"Times New Roman",serif;
883        mso-fareast-font-family:"Times New Roman";
884        mso-fareast-theme-font:minor-fareast;}
885p.MsoListParagraphCxSpMiddle, li.MsoListParagraphCxSpMiddle, div.MsoListParagraphCxSpMiddle
886        {mso-style-noshow:yes;
887        mso-style-priority:34;
888        mso-style-unhide:no;
889        mso-style-qformat:yes;
890        mso-style-type:export-only;
891        margin-top:0in;
892        margin-right:0in;
893        margin-bottom:0in;
894        margin-left:.5in;
895        margin-bottom:.0001pt;
896        mso-add-space:auto;
897        mso-pagination:widow-orphan;
898        font-size:12.0pt;
899        font-family:"Times New Roman",serif;
900        mso-fareast-font-family:"Times New Roman";
901        mso-fareast-theme-font:minor-fareast;}
902p.MsoListParagraphCxSpLast, li.MsoListParagraphCxSpLast, div.MsoListParagraphCxSpLast
903        {mso-style-noshow:yes;
904        mso-style-priority:34;
905        mso-style-unhide:no;
906        mso-style-qformat:yes;
907        mso-style-type:export-only;
908        margin-top:0in;
909        margin-right:0in;
910        margin-bottom:0in;
911        margin-left:.5in;
912        margin-bottom:.0001pt;
913        mso-add-space:auto;
914        mso-pagination:widow-orphan;
915        font-size:12.0pt;
916        font-family:"Times New Roman",serif;
917        mso-fareast-font-family:"Times New Roman";
918        mso-fareast-theme-font:minor-fareast;}
919span.MsoIntenseReference
920        {mso-style-priority:32;
921        mso-style-unhide:no;
922        mso-style-qformat:yes;
923        font-variant:small-caps;
924        color:#C0504D;
925        mso-themecolor:accent2;
926        letter-spacing:.25pt;
927        font-weight:bold;
928        text-decoration:underline;
929        text-underline:single;}
930span.Heading1Char
931        {mso-style-name:"Heading 1 Char";
932        mso-style-priority:9;
933        mso-style-unhide:no;
934        mso-style-locked:yes;
935        mso-style-link:"Heading 1";
936        mso-ansi-font-size:24.0pt;
937        mso-bidi-font-size:24.0pt;
938        font-family:"Times New Roman",serif;
939        mso-ascii-font-family:"Times New Roman";
940        mso-fareast-font-family:"Times New Roman";
941        mso-fareast-theme-font:minor-fareast;
942        mso-hansi-font-family:"Times New Roman";
943        mso-bidi-font-family:"Times New Roman";
944        mso-font-kerning:18.0pt;
945        font-weight:bold;}
946span.Heading2Char
947        {mso-style-name:"Heading 2 Char";
948        mso-style-noshow:yes;
949        mso-style-priority:9;
950        mso-style-unhide:no;
951        mso-style-locked:yes;
952        mso-style-link:"Heading 2";
953        mso-ansi-font-size:18.0pt;
954        mso-bidi-font-size:18.0pt;
955        font-family:"Times New Roman",serif;
956        mso-ascii-font-family:"Times New Roman";
957        mso-fareast-font-family:"Times New Roman";
958        mso-fareast-theme-font:minor-fareast;
959        mso-hansi-font-family:"Times New Roman";
960        mso-bidi-font-family:"Times New Roman";
961        font-weight:bold;}
962span.Heading3Char
963        {mso-style-name:"Heading 3 Char";
964        mso-style-noshow:yes;
965        mso-style-priority:9;
966        mso-style-unhide:no;
967        mso-style-locked:yes;
968        mso-style-link:"Heading 3";
969        mso-ansi-font-size:13.5pt;
970        mso-bidi-font-size:13.5pt;
971        font-family:"Times New Roman",serif;
972        mso-ascii-font-family:"Times New Roman";
973        mso-fareast-font-family:"Times New Roman";
974        mso-fareast-theme-font:minor-fareast;
975        mso-hansi-font-family:"Times New Roman";
976        mso-bidi-font-family:"Times New Roman";
977        font-weight:bold;}
978span.Heading4Char
979        {mso-style-name:"Heading 4 Char";
980        mso-style-noshow:yes;
981        mso-style-priority:9;
982        mso-style-unhide:no;
983        mso-style-locked:yes;
984        mso-style-link:"Heading 4";
985        mso-ansi-font-size:13.0pt;
986        mso-bidi-font-size:13.0pt;
987        font-family:"Cambria",serif;
988        mso-ascii-font-family:Cambria;
989        mso-ascii-theme-font:major-latin;
990        mso-fareast-font-family:"Times New Roman";
991        mso-fareast-theme-font:major-fareast;
992        mso-hansi-font-family:Cambria;
993        mso-hansi-theme-font:major-latin;
994        mso-bidi-font-family:"Times New Roman";
995        mso-bidi-theme-font:major-bidi;
996        color:#4F81BD;
997        mso-themecolor:accent1;
998        font-weight:bold;
999        font-style:italic;}
1000span.Heading5Char
1001        {mso-style-name:"Heading 5 Char";
1002        mso-style-noshow:yes;
1003        mso-style-priority:9;
1004        mso-style-unhide:no;
1005        mso-style-locked:yes;
1006        mso-style-link:"Heading 5";
1007        mso-ansi-font-size:12.0pt;
1008        mso-bidi-font-size:12.0pt;
1009        font-family:"Times New Roman",serif;
1010        mso-ascii-font-family:"Times New Roman";
1011        mso-fareast-font-family:"Times New Roman";
1012        mso-fareast-theme-font:minor-fareast;
1013        mso-hansi-font-family:"Times New Roman";
1014        mso-bidi-font-family:"Times New Roman";
1015        color:#4F4FFF;
1016        font-weight:bold;}
1017span.HTMLPreformattedChar
1018        {mso-style-name:"HTML Preformatted Char";
1019        mso-style-noshow:yes;
1020        mso-style-priority:99;
1021        mso-style-unhide:no;
1022        mso-style-locked:yes;
1023        mso-style-link:"HTML Preformatted";
1024        mso-ansi-font-size:10.0pt;
1025        mso-bidi-font-size:10.0pt;
1026        font-family:"Courier New";
1027        mso-ascii-font-family:"Courier New";
1028        mso-fareast-font-family:"Times New Roman";
1029        mso-hansi-font-family:"Courier New";
1030        mso-bidi-font-family:"Courier New";}
1031p.msonormal0, li.msonormal0, div.msonormal0
1032        {mso-style-name:msonormal;
1033        mso-style-noshow:yes;
1034        mso-style-priority:99;
1035        mso-style-unhide:no;
1036        mso-margin-top-alt:auto;
1037        margin-right:0in;
1038        mso-margin-bottom-alt:auto;
1039        margin-left:0in;
1040        mso-pagination:widow-orphan;
1041        font-size:12.0pt;
1042        font-family:"Times New Roman",serif;
1043        mso-fareast-font-family:"Times New Roman";
1044        mso-fareast-theme-font:minor-fareast;}
1045span.DocumentMapChar
1046        {mso-style-name:"Document Map Char";
1047        mso-style-noshow:yes;
1048        mso-style-priority:99;
1049        mso-style-unhide:no;
1050        mso-style-locked:yes;
1051        mso-style-link:"Document Map";
1052        mso-ansi-font-size:8.0pt;
1053        mso-bidi-font-size:8.0pt;
1054        font-family:"Tahoma",sans-serif;
1055        mso-ascii-font-family:Tahoma;
1056        mso-fareast-font-family:"Times New Roman";
1057        mso-fareast-theme-font:minor-fareast;
1058        mso-hansi-font-family:Tahoma;
1059        mso-bidi-font-family:Tahoma;}
1060span.BalloonTextChar
1061        {mso-style-name:"Balloon Text Char";
1062        mso-style-noshow:yes;
1063        mso-style-priority:99;
1064        mso-style-unhide:no;
1065        mso-style-locked:yes;
1066        mso-style-link:"Balloon Text";
1067        mso-ansi-font-size:8.0pt;
1068        mso-bidi-font-size:8.0pt;
1069        font-family:"Tahoma",sans-serif;
1070        mso-ascii-font-family:Tahoma;
1071        mso-fareast-font-family:"Times New Roman";
1072        mso-fareast-theme-font:minor-fareast;
1073        mso-hansi-font-family:Tahoma;
1074        mso-bidi-font-family:Tahoma;}
1075span.GSAS-IItextChar
1076        {mso-style-name:"GSAS-II text Char";
1077        mso-style-unhide:no;
1078        mso-style-locked:yes;
1079        mso-style-link:"GSAS-II text";
1080        mso-ansi-font-size:12.0pt;
1081        mso-bidi-font-size:12.0pt;
1082        font-family:"Times New Roman",serif;
1083        mso-ascii-font-family:"Times New Roman";
1084        mso-fareast-font-family:"Times New Roman";
1085        mso-fareast-theme-font:minor-fareast;
1086        mso-hansi-font-family:"Times New Roman";
1087        mso-bidi-font-family:Calibri;
1088        mso-bidi-theme-font:minor-latin;
1089        font-weight:bold;
1090        mso-bidi-font-weight:normal;}
1091p.GSAS-IItext, li.GSAS-IItext, div.GSAS-IItext
1092        {mso-style-name:"GSAS-II text";
1093        mso-style-noshow:yes;
1094        mso-style-priority:99;
1095        mso-style-unhide:no;
1096        mso-style-link:"GSAS-II text Char";
1097        margin:0in;
1098        margin-bottom:.0001pt;
1099        mso-pagination:widow-orphan;
1100        font-size:12.0pt;
1101        font-family:"Calibri",sans-serif;
1102        mso-ascii-font-family:Calibri;
1103        mso-ascii-theme-font:minor-latin;
1104        mso-fareast-font-family:"Times New Roman";
1105        mso-fareast-theme-font:minor-fareast;
1106        mso-hansi-font-family:Calibri;
1107        mso-hansi-theme-font:minor-latin;
1108        mso-bidi-font-family:Calibri;
1109        mso-bidi-theme-font:minor-latin;
1110        font-weight:bold;
1111        mso-bidi-font-weight:normal;}
1112span.SpellE
1113        {mso-style-name:"";
1114        mso-spl-e:yes;}
1115span.GramE
1116        {mso-style-name:"";
1117        mso-gram-e:yes;}
1118.MsoChpDefault
1119        {mso-style-type:export-only;
1120        mso-default-props:yes;
1121        font-size:10.0pt;
1122        mso-ansi-font-size:10.0pt;
1123        mso-bidi-font-size:10.0pt;
1124        font-family:"Calibri",sans-serif;
1125        mso-ascii-font-family:Calibri;
1126        mso-ascii-theme-font:minor-latin;
1127        mso-fareast-font-family:Calibri;
1128        mso-fareast-theme-font:minor-latin;
1129        mso-hansi-font-family:Calibri;
1130        mso-hansi-theme-font:minor-latin;
1131        mso-bidi-font-family:"Times New Roman";
1132        mso-bidi-theme-font:minor-bidi;}
1133@page WordSection1
1134        {size:8.5in 11.0in;
1135        margin:1.0in 1.0in 1.0in 1.0in;
1136        mso-header-margin:.5in;
1137        mso-footer-margin:.5in;
1138        mso-paper-source:0;}
1139div.WordSection1
1140        {page:WordSection1;}
1141 /* List Definitions */
1142 @list l0
1143        {mso-list-id:202911215;
1144        mso-list-type:hybrid;
1145        mso-list-template-ids:-373133466 -1909277668 67698713 67698715 67698703 67698713 67698715 67698703 67698713 67698715;}
1146@list l0:level1
1147        {mso-level-tab-stop:none;
1148        mso-level-number-position:left;
1149        margin-left:.25in;
1150        text-indent:-.25in;}
1151@list l0:level2
1152        {mso-level-number-format:alpha-lower;
1153        mso-level-tab-stop:none;
1154        mso-level-number-position:left;
1155        margin-left:.75in;
1156        text-indent:-.25in;}
1157@list l0:level3
1158        {mso-level-number-format:roman-lower;
1159        mso-level-tab-stop:none;
1160        mso-level-number-position:right;
1161        margin-left:1.25in;
1162        text-indent:-9.0pt;}
1163@list l0:level4
1164        {mso-level-tab-stop:none;
1165        mso-level-number-position:left;
1166        margin-left:1.75in;
1167        text-indent:-.25in;}
1168@list l0:level5
1169        {mso-level-number-format:alpha-lower;
1170        mso-level-tab-stop:none;
1171        mso-level-number-position:left;
1172        margin-left:2.25in;
1173        text-indent:-.25in;}
1174@list l0:level6
1175        {mso-level-number-format:roman-lower;
1176        mso-level-tab-stop:none;
1177        mso-level-number-position:right;
1178        margin-left:2.75in;
1179        text-indent:-9.0pt;}
1180@list l0:level7
1181        {mso-level-tab-stop:none;
1182        mso-level-number-position:left;
1183        margin-left:3.25in;
1184        text-indent:-.25in;}
1185@list l0:level8
1186        {mso-level-number-format:alpha-lower;
1187        mso-level-tab-stop:none;
1188        mso-level-number-position:left;
1189        margin-left:3.75in;
1190        text-indent:-.25in;}
1191@list l0:level9
1192        {mso-level-number-format:roman-lower;
1193        mso-level-tab-stop:none;
1194        mso-level-number-position:right;
1195        margin-left:4.25in;
1196        text-indent:-9.0pt;}
1197@list l1
1198        {mso-list-id:359747963;
1199        mso-list-type:hybrid;
1200        mso-list-template-ids:927871442 -757201862 67698713 67698715 67698703 67698713 67698715 67698703 67698713 67698715;}
1201@list l1:level1
1202        {mso-level-tab-stop:none;
1203        mso-level-number-position:left;
1204        margin-left:.25in;
1205        text-indent:-.25in;}
1206@list l1:level2
1207        {mso-level-number-format:alpha-lower;
1208        mso-level-tab-stop:none;
1209        mso-level-number-position:left;
1210        margin-left:.75in;
1211        text-indent:-.25in;}
1212@list l1:level3
1213        {mso-level-number-format:roman-lower;
1214        mso-level-tab-stop:none;
1215        mso-level-number-position:right;
1216        margin-left:1.25in;
1217        text-indent:-9.0pt;}
1218@list l1:level4
1219        {mso-level-tab-stop:none;
1220        mso-level-number-position:left;
1221        margin-left:1.75in;
1222        text-indent:-.25in;}
1223@list l1:level5
1224        {mso-level-number-format:alpha-lower;
1225        mso-level-tab-stop:none;
1226        mso-level-number-position:left;
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1545
1546<body lang=EN-US link=blue vlink=purple style='tab-interval:.5in'>
1547
1548<div class=WordSection1>
1549
1550<h1>Magnetic Structures in GSAS-II - Tutorial V</h1>
1551
1552<P><BL>
1553  <LI>Exercise files are found <A href="./data/" target="_blank">here</a>
1554</BL></P><P></P>
1555
1556<h2>Introduction</h2>
1557
1558<p class=MsoNormal>In this tutorial, we will show how GSAS-II makes use of the
1559Bilbao crystallographic server (<a href="http://www.cryst.ehu.es/">www.cryst.ehu.es/</a>)
1560<i style='mso-bidi-font-style:normal'>Magnetic Symmetry and Applications</i>
1561routine k-SUBGROUPSMAG (<a
1562href="http://iopscience.iop.org/0953-8984/28/28/286001"><span style='font-size:
156310.0pt;font-family:"Arial",sans-serif'>Perez-Mato, JM; <span class=SpellE>Gallego</span>,
1564SV; <span class=SpellE>Elcoro</span>, L; <span class=SpellE>Tasci</span>, E and
1565<span class=SpellE>Aroyo</span>, MI, <i>J. of Phys.: <span class=SpellE>Condens</span>
1566Matter</i> (2016), <b>28</b>:28601</span></a>) to determine a magnetic crystal
1567structure with two non-zero propagation vectors. If you have not done so
1568already, you may wish to do the Simple Magnetic Structures tutorial first as it
1569contains some background information that will not be covered here. It is also
1570helpful to do parts I - IV of the series of Magnetic Structures tutorials. To
1571make this work, your computer must have an internet connection for GSAS-II to
1572access this site. (We will supply the project file that results after
1573k-SUBGROUPSMAG is called in case you lack internet access).</p>
1574
1575<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shapetype
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1600
1601<p class=MsoNormal>In this tutorial we will be examining Mn<sub>3</sub>O<sub>4</sub>
1602(<span class=SpellE>hausmannite</span>), which shows two apparent magnetic
1603phase transitions between the paramagnetic phase above T<sub>N</sub> = 41K and
1604the lowest temperature explored (4.7K). The paramagnetic phase of Mn<sub>3</sub>O<sub>4</sub>
1605is a tetragonal distortion of the cubic spinel structure (drawing above) with
1606space group I4<sub>1</sub>/<span class=SpellE>amd</span>, a=5.765 and c=9.442 Å
1607at room temperature.<span style='mso-spacerun:yes'>  </span>Time-of-flight
1608(TOF) neutron powder diffraction data of the paramagnetic phase was collected
1609on POWGEN (SNS, Oak Ridge National Laboratory) at 60K and the magnetic phase at
161010K with 2 frames of data for each. The magnetic structure was originally
1611determined by <span style='font-size:11.5pt'>Boucher, et al. (Boucher, B.,
1612Buhl, R. &amp; Perrin, M. (1971), J. Phys. Chem. Solids, 32, 2429-2437) and
1613reexamined by Jensen &amp; Nielsen (Jensen, J.B. &amp; Nielsen, O.V. J. Phys.
1614C: Solid State Phys. (1974), 7, 409-424). We will first refine the paramagnetic
1615phase and use that as the starting point for the magnetic structure determination.
1616As we will see the magnetic space group is a subgroup of I4<sub>1</sub>/<span
1617class=SpellE>amd</span> by both a loss the body centering symmetry and a unit
1618cell doubling along one of the equivalent tetragonal <span class=SpellE>a<span
1619class=GramE>,b</span></span>-axes. </span>We will use k-SUBGROUPSMAG to help
1620sort this out. NB: the <span class=SpellE>Bilboa</span> MAGNDATA data base
1621contains an entry for Mn<sub>3</sub>O<sub>4</sub> (#1.1), but it is for a
1622different phase of this material and is thus unrelated to this tutorial.</p>
1623
1624<p class=MsoNormal><o:p>&nbsp;</o:p></p>
1625
1626<p class=MsoNormal>If you have not done so already, start GSAS-II (make sure
1627about the internet connection!).</p>
1628
1629<h1>Refinement of paramagnetic Mn<sub>3</sub>O<sub>4</sub></h1>
1630
1631<h2><span style='mso-spacerun:yes'> </span>Step 1. Read in the data files</h2>
1632
1633<p class=MsoListParagraphCxSpFirst style='margin-left:.25in;mso-add-space:auto;
1634text-indent:-.25in;mso-list:l2 level1 lfo2'><![if !supportLists]><span
1635style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span
1636style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Use
1637the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1638mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1639minor-latin'>Import/Powder Data/from TOPAS <span class=SpellE>xye</span> or
1640Fit2D chi file</span></b> menu item to read the data file into the current
1641GSAS-II project. This read option is set to read the <span class=SpellE><b
1642style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1643mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1644minor-latin'>xye</span></b></span> format (angles in degrees) used by <span
1645class=SpellE>Topas</span>, etc.<span style='mso-spacerun:yes'>  </span>Because
1646you used <span style='mso-fareast-font-family:Calibri;mso-fareast-theme-font:
1647minor-latin'>the </span><b style='mso-bidi-font-weight:normal'><span
1648style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1649mso-fareast-font-family:Calibri;mso-fareast-theme-font:minor-latin;mso-hansi-theme-font:
1650minor-latin'>Help/Download tutorial</span></b><span style='mso-fareast-font-family:
1651Calibri;mso-fareast-theme-font:minor-latin'> menu entry to open this page and
1652downloaded the exercise files (recommended), then the </span><b
1653style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1654mso-ascii-theme-font:minor-latin;mso-fareast-font-family:Calibri;mso-fareast-theme-font:
1655minor-latin;mso-hansi-theme-font:minor-latin'>Magnetic-V/data/...</span></b><span
1656style='mso-fareast-font-family:Calibri;mso-fareast-theme-font:minor-latin'>
1657entry will bring you to the location where the files have been downloaded. (It
1658is also possible to download them manually from <a
1659href="https://subversion.xray.aps.anl.gov/pyGSAS/Tutorials/Magnetic-V/data/">https://subversion.xray.aps.anl.gov/pyGSAS/Tutorials/Magnetic-V/data/</a>.
1660In this case you will need to navigate to the download location manually.)<br>
1661For this tutorial you will see the data file in the file browser, because the
1662extensions on data files are the expected ones.</span></p>
1663
1664<p class=MsoListParagraphCxSpLast style='margin-left:.25in;mso-add-space:auto;
1665text-indent:-.25in;mso-list:l2 level1 lfo2'><![if !supportLists]><span
1666style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>2.<span
1667style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Select
1668the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1669mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1670minor-latin'>PG3_20256-2_60K.xye </span></b><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'>data</span> file in the first dialog and press <b
1673style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1674mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1675minor-latin'>Open</span></b>. There will be a Dialog box asking <span
1676class=GramE><b style='mso-bidi-font-weight:normal'><span style='font-family:
1677"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
1678minor-latin;mso-bidi-theme-font:minor-latin'>Is</span></b></span><b
1679style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1680mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1681minor-latin'> this the file you want?</span></b> Press <span class=GramE><b
1682style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1683mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1684minor-latin'>Yes</span></b></span> button to proceed. <b style='mso-bidi-font-weight:
1685normal'>NB:</b> Don’t be tempted to read both data sets at once. The problem
1686with the <span class=SpellE>xye</span> format is that it has no provision for
1687identifying the instrument parameter file or the frame (“Bank”) number of the
1688data. If you did read both, then GSAS-II would use the <span class=SpellE>instprm</span>
1689file read in the next step and apply it inappropriately to both data sets. One
1690can recover from this error by selecting Instrument parameters and doing
1691Operations/Load parameters with the correct file. Since this data file does not
1692define an instrument parameter file, a file dialog will appear for you to
1693select the correct instrument parameter file. Select <b style='mso-bidi-font-weight:
1694normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1695minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Bank
16962.instprm</span></b>; you may have to change the file type in the file
1697selection Dialog box to <b style='mso-bidi-font-weight:normal'><span
1698style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1699mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>GSAS-II <span
1700class=SpellE>instprm</span> file</span></b> to see it. At this point the <b
1701style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1702mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1703minor-latin'>GSAS-II data tree</span></b> window will have several entries </p>
1704
1705<p class=MsoNormal style='margin-left:.25in'><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1706 id="Picture_x0020_2" o:spid="_x0000_i1068" type="#_x0000_t75" style='width:339pt;
1707 height:214.5pt;visibility:visible;mso-wrap-style:square'>
1708 <v:imagedata src="Magnetic-V_files/image003.png" o:title=""/>
1709</v:shape><![endif]--><![if !vml]><img border=0 width=452 height=286
1710src="Magnetic-V_files/image084.gif" v:shapes="Picture_x0020_2"><![endif]></span></p>
1711
1712<p class=MsoNormal style='margin-left:.25in'><span class=GramE>and</span> the
1713plot window will show the powder pattern</p>
1714
1715<p class=MsoNormal style='margin-left:.25in'><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1716 id="Picture_x0020_3" o:spid="_x0000_i1067" type="#_x0000_t75" style='width:341.25pt;
1717 height:303pt;visibility:visible;mso-wrap-style:square'>
1718 <v:imagedata src="Magnetic-V_files/image005.png" o:title=""/>
1719</v:shape><![endif]--><![if !vml]><img border=0 width=455 height=404
1720src="Magnetic-V_files/image085.gif" v:shapes="Picture_x0020_3"><![endif]></span></p>
1721
1722<p class=MsoNormal style='margin-left:.25in'><span class=GramE>which</span>
1723covers the d-spacing range 0.4-4.545 Å. This is the high resolution frame for
1724POWGEN and is collected by a selected setting of the beam choppers. Go to <b
1725style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1726mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1727minor-latin'>Limits</span></b></p>
1728
1729<p class=MsoNormal style='margin-left:.25in'><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1730 id="Picture_x0020_4" o:spid="_x0000_i1066" type="#_x0000_t75" style='width:340.5pt;
1731 height:189pt;visibility:visible;mso-wrap-style:square'>
1732 <v:imagedata src="Magnetic-V_files/image007.png" o:title=""/>
1733</v:shape><![endif]--><![if !vml]><img border=0 width=454 height=252
1734src="Magnetic-V_files/image086.gif" v:shapes="Picture_x0020_4"><![endif]></span></p>
1735
1736<p class=MsoNormal style='margin-left:.25in'>We want to remove the
1737uninteresting high TOF part and limit the low TOF to something reasonable. I
1738used <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1739mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1740minor-latin'>12500</span></b> and <b style='mso-bidi-font-weight:normal'><span
1741style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1742mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>75000</span></b>;
1743the lower one corresponds to d<sub>min</sub>~0.55 Å and the upper one is just
1744beyond the last visible peak. Now we have to read the other frame.</p>
1745
1746<p class=MsoListParagraphCxSpFirst style='margin-left:.25in;mso-add-space:auto;
1747text-indent:-.25in;mso-list:l2 level1 lfo2'><![if !supportLists]><span
1748style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>3.<span
1749style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Do
1750<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1751mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1752minor-latin'>Import/Powder Data/from TOPAS <span class=SpellE>xye</span> or
1753Fit2D chi file</span></b> and select the <b style='mso-bidi-font-weight:normal'><span
1754style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1755mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>PG3_20269-4_60K.xye
1756</span></b><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1757minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>data</span>
1758file in the first dialog and press <b style='mso-bidi-font-weight:normal'><span
1759style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1760mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Open</span></b>.
1761There will be a Dialog box asking <span class=GramE><b style='mso-bidi-font-weight:
1762normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1763minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Is</span></b></span><b
1764style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1765mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1766minor-latin'> this the file you want?</span></b> Press <span class=GramE><b
1767style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1768mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1769minor-latin'>Yes</span></b></span> button to proceed.</p>
1770
1771<p class=MsoListParagraphCxSpLast style='margin-left:.25in;mso-add-space:auto;
1772text-indent:-.25in;mso-list:l2 level1 lfo2'><![if !supportLists]><span
1773style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>4.<span
1774style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Since
1775this data file does not define an instrument parameter file, a file dialog will
1776appear for you to select the correct instrument parameter file. Select <b
1777style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1778mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1779minor-latin'>Bank 4.instprm</span></b>; you may have to change the file type in
1780the file selection Dialog box to <b style='mso-bidi-font-weight:normal'><span
1781style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1782mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>GSAS-II <span
1783class=SpellE>instprm</span> file</span></b> to see it. At this point the <b
1784style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1785mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1786minor-latin'>GSAS-II data tree</span></b> window will have more entries </p>
1787
1788<p class=MsoNormal style='margin-left:.25in'><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1789 id="Picture_x0020_5" o:spid="_x0000_i1065" type="#_x0000_t75" style='width:341.25pt;
1790 height:352.5pt;visibility:visible;mso-wrap-style:square'>
1791 <v:imagedata src="Magnetic-V_files/image009.png" o:title=""/>
1792</v:shape><![endif]--><![if !vml]><img border=0 width=455 height=470
1793src="Magnetic-V_files/image087.gif" v:shapes="Picture_x0020_5"><![endif]></span></p>
1794
1795<p class=MsoNormal style='margin-left:.25in'>And the plot will show this larger
1796d-spacing (1.15-9.0 Å) frame collected with a different set of chopper
1797settings. Notice that there is now a peak (d=4.94 Å) which was beyond the range
1798of the other frame. Go to <b style='mso-bidi-font-weight:normal'><span
1799style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1800mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Limits</span></b>
1801for this data set and set the upper limit to 125000; leave the lower limit as
1802it is.</p>
1803
1804<h2>Step 2. Read in the chemical structure for Mn<sub>3</sub>O<sub>4</sub> (<span
1805class=SpellE>hausmannite</span>)</h2>
1806
1807<p class=MsoListParagraphCxSpFirst style='margin-left:.25in;mso-add-space:auto;
1808text-indent:-.25in;mso-list:l4 level1 lfo4'><![if !supportLists]><span
1809style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span
1810style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Use
1811the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1812mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1813minor-latin'>Import/Phase/from CIF file</span></b> menu item to read the phase
1814information for Mn<sub>3</sub>O<sub>4</sub> into the current GSAS-II project.
1815This read option is set to read Crystallographic Information Files (CIF). Other
1816submenu items will read phase information in other formats.<span
1817style='mso-spacerun:yes'>  </span>Because you used <span style='mso-fareast-font-family:
1818Calibri;mso-fareast-theme-font:minor-latin'>the </span><b style='mso-bidi-font-weight:
1819normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1820minor-latin;mso-fareast-font-family:Calibri;mso-fareast-theme-font:minor-latin;
1821mso-hansi-theme-font:minor-latin'>Help/Download tutorial</span></b><span
1822style='mso-fareast-font-family:Calibri;mso-fareast-theme-font:minor-latin'>
1823menu entry to open this page and downloaded the exercise files (recommended),
1824then the </span><b style='mso-bidi-font-weight:normal'><span style='font-family:
1825"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-fareast-font-family:
1826Calibri;mso-fareast-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Magnetic-V/data/...</span></b><span
1827style='mso-fareast-font-family:Calibri;mso-fareast-theme-font:minor-latin'>
1828entry will bring you to the location where the files have been downloaded. (It
1829is also possible to download them manually from <a
1830href="https://subversion.xray.aps.anl.gov/pyGSAS/Tutorials/Magnetic-V/data/">https://subversion.xray.aps.anl.gov/pyGSAS/Tutorials/Magnetic-V/data/</a>.
1831In this case you will need to navigate to the download location manually.)</span></p>
1832
1833<p class=MsoListParagraphCxSpLast style='margin-left:.25in;mso-add-space:auto;
1834text-indent:-.25in;mso-list:l4 level1 lfo4'><![if !supportLists]><span
1835style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>2.<span
1836style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Select
1837the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1838mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1839minor-latin'>Mn3O4-Hausmannite.cif</span></b><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'> data</span> file in the first dialog and press <b
1842style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1843mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1844minor-latin'>Open</span></b>. There will be a Dialog box asking <span
1845class=GramE><b style='mso-bidi-font-weight:normal'><span style='font-family:
1846"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
1847minor-latin;mso-bidi-theme-font:minor-latin'>Is</span></b></span><b
1848style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1849mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1850minor-latin'> this the file you want?</span></b> Press <span class=GramE><b
1851style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1852mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1853minor-latin'>Yes</span></b></span> button to proceed. You will get the
1854opportunity to change the phase name next (I took out the space!); press <b
1855style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1856mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1857minor-latin'>OK</span></b> to continue.</p>
1858
1859<p class=MsoNormal>Next is the histogram selection window; this connects the
1860phase to the data so it can be used in subsequent calculations.<span
1861style='mso-no-proof:yes'> </span>Select the histograms (or press <b
1862style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1863mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1864minor-latin'>Set All</span></b>) and press <b style='mso-bidi-font-weight:normal'><span
1865style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1866mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>OK</span></b>.
1867The General tab for the phase is shown next<br>
1868<span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_6"
1869 o:spid="_x0000_i1064" type="#_x0000_t75" style='width:362.25pt;height:201pt;
1870 visibility:visible;mso-wrap-style:square'>
1871 <v:imagedata src="Magnetic-V_files/image011.png" o:title=""/>
1872</v:shape><![endif]--><![if !vml]><img border=0 width=483 height=268
1873src="Magnetic-V_files/image088.gif" v:shapes="Picture_x0020_6"><![endif]></span></p>
1874
1875<h3>Step 3. Structure refinement</h3>
1876
1877<p class=MsoNormal>We are now ready for initial refinement of scale and
1878background. Do <b style='mso-bidi-font-weight:normal'><span style='font-family:
1879"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
1880minor-latin;mso-bidi-theme-font:minor-latin'>Calculate/Refine</span></b> from
1881the main menu; a File Selection dialog will appear wanting a file name for your
1882project. I used <b style='mso-bidi-font-weight:normal'><span style='font-family:
1883"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
1884minor-latin;mso-bidi-theme-font:minor-latin'>Mn3O4 60K</span></b>; the
1885refinement proceeded quickly. The fit is ok for a start (<span class=SpellE>wR</span>
1886~23%), mostly from poorly fitting background; select <b style='mso-bidi-font-weight:
1887normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1888minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Background</span></b>
1889for both PWDR data sets and change the number of terms to 6. Then go to the <b
1890style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1891mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1892minor-latin'>Mn3O4</span></b> phase and set the lattice parameter refinement.
1893Do <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1894mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1895minor-latin'>Calculate/Refine</span></b>; the residual will be much improved (<span
1896class=SpellE>wR</span>=13.4%). Finally, go to the <b style='mso-bidi-font-weight:
1897normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1898minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Atoms</span></b>
1899tab and set refinement flags <b style='mso-bidi-font-weight:normal'><span
1900style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1901mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>XU</span></b>
1902for all atoms. Do <b style='mso-bidi-font-weight:normal'><span
1903style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1904mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Calculate/Refine</span></b>;
1905the residual will be a bit better (<span class=SpellE>wR</span> = 10.16%). This
1906is a pretty good fit; we should be able to get as good a fit with the magnetic
1907structure. We are done with this step; <span class=GramE><b style='mso-bidi-font-weight:
1908normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1909minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Save</span></b></span>
1910the project &amp; close GSAS-II; we will use this phase information for the
1911magnetic structure study.</p>
1912
1913<h1>The magnetic structure of Mn<sub>3</sub>O<sub>4</sub> at 10K</h1>
1914
1915<h2>Step 1. Read in the data files</h2>
1916
1917<p class=MsoNormal>If you have not done so already, start GSAS-II (make sure
1918about the internet connection!).</p>
1919
1920<p class=MsoListParagraphCxSpFirst style='margin-left:.25in;mso-add-space:auto;
1921text-indent:-.25in;mso-list:l3 level1 lfo6'><![if !supportLists]><span
1922style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span
1923style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Use
1924the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1925mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1926minor-latin'>Import/Powder Data/from TOPAS <span class=SpellE>xye</span> or
1927Fit2D chi file</span></b> menu item to read the data file into the current
1928GSAS-II project. This read option is set to read the <span class=SpellE><b
1929style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1930mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1931minor-latin'>xye</span></b></span> format (angles in degrees) used by <span
1932class=SpellE>Topas</span>, etc.<span style='mso-spacerun:yes'>  </span>Because
1933you used <span style='mso-fareast-font-family:Calibri;mso-fareast-theme-font:
1934minor-latin'>the </span><b style='mso-bidi-font-weight:normal'><span
1935style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1936mso-fareast-font-family:Calibri;mso-fareast-theme-font:minor-latin;mso-hansi-theme-font:
1937minor-latin'>Help/Download tutorial</span></b><span style='mso-fareast-font-family:
1938Calibri;mso-fareast-theme-font:minor-latin'> menu entry to open this page and
1939downloaded the exercise files (recommended), then the </span><b
1940style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1941mso-ascii-theme-font:minor-latin;mso-fareast-font-family:Calibri;mso-fareast-theme-font:
1942minor-latin;mso-hansi-theme-font:minor-latin'>Magnetic-V/data/...</span></b><span
1943style='mso-fareast-font-family:Calibri;mso-fareast-theme-font:minor-latin'>
1944entry will bring you to the location where the files have been downloaded. (It
1945is also possible to download them manually from <a
1946href="https://subversion.xray.aps.anl.gov/pyGSAS/Tutorials/Magnetic-V/data/">https://subversion.xray.aps.anl.gov/pyGSAS/Tutorials/Magnetic-V/data/</a>.
1947In this case you will need to navigate to the download location manually.)<br>
1948For this tutorial you will see the data file in the file browser, because the
1949extensions on data files are the expected ones.</span></p>
1950
1951<p class=MsoListParagraphCxSpMiddle style='margin-left:.25in;mso-add-space:
1952auto;text-indent:-.25in;mso-list:l3 level1 lfo6'><![if !supportLists]><span
1953style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>2.<span
1954style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Select
1955the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1956mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1957minor-latin'>PG3_20254-2_10K.xye </span></b><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'>data</span> file in the first dialog and press <b
1960style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1961mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1962minor-latin'>Open</span></b>. There will be a Dialog box asking <span
1963class=GramE><b style='mso-bidi-font-weight:normal'><span style='font-family:
1964"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
1965minor-latin;mso-bidi-theme-font:minor-latin'>Is</span></b></span><b
1966style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1967mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1968minor-latin'> this the file you want?</span></b> Press <span class=GramE><b
1969style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1970mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1971minor-latin'>Yes</span></b></span> button to proceed. <b style='mso-bidi-font-weight:
1972normal'>NB:</b> Don’t be tempted to read both data sets at once. The problem
1973with the <span class=SpellE>xye</span> format is that it has no provision for
1974identifying the instrument parameter file or the frame (“Bank”) number of the
1975data. If you did read both, then GSAS-II would use the <span class=SpellE>instprm</span>
1976file read in the next step and apply it inappropriately to both data sets. One
1977can recover from this error by selecting Instrument parameters and doing
1978Operations/Load parameters with the correct file.</p>
1979
1980<p class=MsoListParagraphCxSpLast style='margin-left:.25in;mso-add-space:auto;
1981text-indent:-.25in;mso-list:l3 level1 lfo6'><![if !supportLists]><span
1982style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>3.<span
1983style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Since
1984this data file does not define an instrument parameter file, a file dialog will
1985appear for you to select the correct instrument parameter file. Select <b
1986style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1987mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1988minor-latin'>Bank 2.instprm</span></b>; you may have to change the file type in
1989the file selection Dialog box to <b style='mso-bidi-font-weight:normal'><span
1990style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1991mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>GSAS-II <span
1992class=SpellE>instprm</span> file</span></b> to see it. At this point the <b
1993style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1994mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1995minor-latin'>GSAS-II data tree</span></b> window will have several entries </p>
1996
1997<p class=MsoNormal style='margin-left:.25in'><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1998 id="Picture_x0020_7" o:spid="_x0000_i1063" type="#_x0000_t75" style='width:343.5pt;
1999 height:217.5pt;visibility:visible;mso-wrap-style:square'>
2000 <v:imagedata src="Magnetic-V_files/image013.png" o:title=""/>
2001</v:shape><![endif]--><![if !vml]><img border=0 width=458 height=290
2002src="Magnetic-V_files/image089.gif" v:shapes="Picture_x0020_7"><![endif]></span></p>
2003
2004<p class=MsoNormal style='margin-left:.25in'><span class=GramE>and</span> the
2005plot window will show the powder pattern</p>
2006
2007<p class=MsoNormal style='margin-left:.25in'><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2008 id="Picture_x0020_12" o:spid="_x0000_i1062" type="#_x0000_t75" style='width:344.25pt;
2009 height:305.25pt;visibility:visible;mso-wrap-style:square'>
2010 <v:imagedata src="Magnetic-V_files/image015.png" o:title=""/>
2011</v:shape><![endif]--><![if !vml]><img border=0 width=459 height=407
2012src="Magnetic-V_files/image090.gif" v:shapes="Picture_x0020_12"><![endif]></span></p>
2013
2014<p class=MsoNormal style='margin-left:.25in'><span class=GramE>which</span>
2015covers the d-spacing range 0.4-4.545 Å. This is the high resolution frame for
2016POWGEN and is collected by a selected setting of the beam choppers. Go to <b
2017style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2018mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2019minor-latin'>Limits</span></b></p>
2020
2021<p class=MsoNormal style='margin-left:.25in'><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2022 id="Picture_x0020_9" o:spid="_x0000_i1061" type="#_x0000_t75" style='width:340.5pt;
2023 height:189pt;visibility:visible;mso-wrap-style:square'>
2024 <v:imagedata src="Magnetic-V_files/image007.png" o:title=""/>
2025</v:shape><![endif]--><![if !vml]><img border=0 width=454 height=252
2026src="Magnetic-V_files/image091.gif" v:shapes="Picture_x0020_9"><![endif]></span></p>
2027
2028<p class=MsoNormal style='margin-left:.25in'>We want to remove the partial peak
2029at high TOF and limit the low TOF to something reasonable. I used <b
2030style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2031mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2032minor-latin'>12500</span></b> and <b style='mso-bidi-font-weight:normal'><span
2033style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2034mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>100000</span></b>;
2035the lower one corresponds to d<sub>min</sub>~0.55 Å and the upper one is just
2036excludes the last visible peak. Now we have to read the other frame.</p>
2037
2038<p class=MsoListParagraphCxSpFirst style='margin-left:.25in;mso-add-space:auto;
2039text-indent:-.25in;mso-list:l3 level1 lfo6'><![if !supportLists]><span
2040style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>4.<span
2041style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Do
2042<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2043mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2044minor-latin'>Import/Powder Data/from TOPAS <span class=SpellE>xye</span> or
2045Fit2D chi file</span></b> and select the <b style='mso-bidi-font-weight:normal'><span
2046style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2047mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>PG3_20255-4_10K.xye
2048</span></b><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2049minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>data</span>
2050file in the first dialog and press <b style='mso-bidi-font-weight:normal'><span
2051style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2052mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Open</span></b>.
2053There will be a Dialog box asking <span class=GramE><b style='mso-bidi-font-weight:
2054normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2055minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Is</span></b></span><b
2056style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2057mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2058minor-latin'> this the file you want?</span></b> Press <span class=GramE><b
2059style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2060mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2061minor-latin'>Yes</span></b></span> button to proceed.</p>
2062
2063<p class=MsoListParagraphCxSpLast style='margin-left:.25in;mso-add-space:auto;
2064text-indent:-.25in;mso-list:l3 level1 lfo6'><![if !supportLists]><span
2065style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>5.<span
2066style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Since
2067this data file does not define an instrument parameter file, a file dialog will
2068appear for you to select the correct instrument parameter file. Select <b
2069style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2070mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2071minor-latin'>Bank 4.instprm</span></b>; you may have to change the file type in
2072the file selection Dialog box to <b style='mso-bidi-font-weight:normal'><span
2073style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2074mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>GSAS-II <span
2075class=SpellE>instprm</span> file</span></b> to see it. At this point the <b
2076style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2077mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2078minor-latin'>GSAS-II data tree</span></b> window will have more entries </p>
2079
2080<p class=MsoNormal style='margin-left:.25in'><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2081 id="Picture_x0020_10" o:spid="_x0000_i1060" type="#_x0000_t75" style='width:342pt;
2082 height:5in;visibility:visible;mso-wrap-style:square'>
2083 <v:imagedata src="Magnetic-V_files/image018.png" o:title=""/>
2084</v:shape><![endif]--><![if !vml]><img border=0 width=456 height=480
2085src="Magnetic-V_files/image092.gif" v:shapes="Picture_x0020_10"><![endif]></span></p>
2086
2087<p class=MsoNormal style='margin-left:.25in'>And the plot will show this larger
2088d-spacing (1.15-9.0 Å) frame collected with a different set of chopper
2089settings. Notice that there is now a peak (d=4.94 Å) which was beyond the range
2090of the other frame. Go to Limits for this data set and set the upper limit to <b
2091style='mso-bidi-font-weight:normal'>125000</b>; leave the lower limit as it is.</p>
2092
2093<h3>Step 2. Read in the chemical structure for Mn<sub>3</sub>O<sub>4</sub> at
209460K</h3>
2095
2096<p class=MsoListParagraphCxSpFirst style='margin-left:.25in;mso-add-space:auto;
2097text-indent:-.25in;mso-list:l0 level1 lfo8'><![if !supportLists]><span
2098style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span
2099style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Use
2100the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2101mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2102minor-latin'>Import/Phase/from GSAS-II <span class=SpellE>gpx</span> file</span></b>
2103menu item to read the phase information for Mn<sub>3</sub>O<sub>4</sub> into
2104the current GSAS-II project. The file you want is the one from the 1<sup>st</sup>
2105part of this tutorial and should be in your current directory. This read option
2106is set to read from other GSAS-II project files. Other submenu items can read
2107phase information in other formats.<span style='mso-spacerun:yes'>  </span></p>
2108
2109<p class=MsoListParagraphCxSpLast style='margin-left:.25in;mso-add-space:auto;
2110text-indent:-.25in;mso-list:l0 level1 lfo8'><![if !supportLists]><span
2111style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>2.<span
2112style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Select
2113the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2114mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2115minor-latin'>Mn3O4 60K.gpx</span></b><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'> data</span> file in the first dialog and press <b
2118style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2119mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2120minor-latin'>Open</span></b>. There will be a Dialog box asking <span
2121class=GramE><b style='mso-bidi-font-weight:normal'><span style='font-family:
2122"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
2123minor-latin;mso-bidi-theme-font:minor-latin'>Is</span></b></span><b
2124style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2125mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2126minor-latin'> this the file you want?</span></b> Press <span class=GramE><b
2127style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2128mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2129minor-latin'>Yes</span></b></span> button to proceed. You will get the
2130opportunity to change the phase name next; press <b style='mso-bidi-font-weight:
2131normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2132minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>OK</span></b>
2133to continue.</p>
2134
2135<p class=MsoNormal style='margin-left:.25in'>Next is the histogram selection
2136window; this connects the phase to the data so it can be used in subsequent calculations.<span
2137style='mso-no-proof:yes'> </span>Select the histograms (or press <b
2138style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2139mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2140minor-latin'>Set All</span></b>) and press <b style='mso-bidi-font-weight:normal'><span
2141style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2142mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>OK</span></b>.
2143The General tab for the phase is shown next<br>
2144<span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_11"
2145 o:spid="_x0000_i1059" type="#_x0000_t75" style='width:342.75pt;height:183pt;
2146 visibility:visible;mso-wrap-style:square'>
2147 <v:imagedata src="Magnetic-V_files/image020.png" o:title=""/>
2148</v:shape><![endif]--><![if !vml]><img border=0 width=457 height=244
2149src="Magnetic-V_files/image093.gif" v:shapes="Picture_x0020_11"><![endif]></span></p>
2150
2151<h3>Step 3. Check powder pattern indexing</h3>
2152
2153<p class=MsoNormal>Here the objective is to determine how the reflection
2154positions generated from the chemical (“nuclear”) crystal structure lattice
2155match up with the peaks observed for this magnetic phase. </p>
2156
2157<p class=MsoListParagraph style='margin-left:.25in;mso-add-space:auto;
2158text-indent:-.25in;mso-list:l1 level1 lfo10'><![if !supportLists]><span
2159style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span
2160style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Select
2161<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2162mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2163minor-latin'>Unit Cells List</span></b> from the tree entries under the 2<sup>nd</sup>
2164histogram (<b style='mso-bidi-font-weight:normal'><span style='font-family:
2165"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
2166minor-latin;mso-bidi-theme-font:minor-latin'>PWDR PG3_20255-4_10k.xye</span></b>
2167&amp; has the largest d-spacing peaks); the Indexing controls will be shown<br>
2168<span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_15"
2169 o:spid="_x0000_i1058" type="#_x0000_t75" style='width:340.5pt;height:116.25pt;
2170 visibility:visible;mso-wrap-style:square'>
2171 <v:imagedata src="Magnetic-V_files/image022.png" o:title=""/>
2172</v:shape><![endif]--><![if !vml]><img border=0 width=454 height=155
2173src="Magnetic-V_files/image094.gif" v:shapes="Picture_x0020_15"><![endif]></span><span
2174style='mso-spacerun:yes'> </span><br>
2175This can be use lattice parameters &amp; space groups to generate expected
2176reflection positions to check against the peaks in the powder pattern. </p>
2177
2178<p class=MsoNormal style='margin-left:.25in'>One could then enter <span
2179class=SpellE>Bravais</span> lattice, choose space group &amp; enter lattice
2180parameters by hand, but the easy way is to use the chemical lattice directly.
2181Do <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2182mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2183minor-latin'>"Cell Index/Refine"/"Load Phase"</span></b> from the menu; a Phase
2184selection box will appear with only one choice (<b style='mso-bidi-font-weight:
2185normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2186minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Mn3O4</span></b>).
2187This was taken from the Phases present in this project; there could be more
2188than one depending on what you loaded/created earlier. The <b style='mso-bidi-font-weight:
2189normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2190minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Import</span></b>
2191menu item allows you to get lattice information from any one of the other phase
2192containing files known to GSAS-II.<br>
2193Press <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2194mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2195minor-latin'>OK</span></b> and the Indexing controls will be change<br>
2196<span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_13"
2197 o:spid="_x0000_i1057" type="#_x0000_t75" style='width:339.75pt;height:115.5pt;
2198 visibility:visible;mso-wrap-style:square'>
2199 <v:imagedata src="Magnetic-V_files/image024.png" o:title=""/>
2200</v:shape><![endif]--><![if !vml]><img border=0 width=453 height=154
2201src="Magnetic-V_files/image095.gif" v:shapes="Picture_x0020_13"><![endif]></span><br>
2202showing the lattice constants for Mn<sub>3</sub>O<sub>4</sub> you had obtained
2203from the <span class=SpellE>gpx</span> file and the powder pattern will change
2204showing the lines for I 41/<span class=SpellE>amd</span> and the Mn<sub>3</sub>O<sub>4</sub>
2205lattice parameters. Change the space group to <b style='mso-bidi-font-weight:
2206normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2207minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>I
22084/m <span class=SpellE>m</span> <span class=SpellE>m</span></span></b>; the
2209plot will change showing the new lines.<br>
2210<span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_14"
2211 o:spid="_x0000_i1056" type="#_x0000_t75" style='width:341.25pt;height:303pt;
2212 visibility:visible;mso-wrap-style:square'>
2213 <v:imagedata src="Magnetic-V_files/image026.png" o:title=""/>
2214</v:shape><![endif]--><![if !vml]><img border=0 width=455 height=404
2215src="Magnetic-V_files/image096.gif" v:shapes="Picture_x0020_14"><![endif]></span><br>
2216Notice that some lines are not indexed; perhaps we need to double one of the
2217axes to generate reflections for these. Add “<b style='mso-bidi-font-weight:
2218normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2219minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>*2</span></b>”
2220at the end of the a-axis; this will index some lines but remove it from others.
2221Try doing the same for the c-axis; doesn’t appear to help either. Bring both
2222back to the original values (add “<b style='mso-bidi-font-weight:normal'><span
2223style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2224mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>/2</span></b>”
2225as needed to each, or else just do <b style='mso-bidi-font-weight:normal'><span
2226style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2227mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Load unit
2228cell</span></b> again). Recall that the chemical unit cell is I-centered; maybe
2229the centering is lost in forming the magnetic space group. Set the <span
2230class=SpellE><b style='mso-bidi-font-weight:normal'><span style='font-family:
2231"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
2232minor-latin;mso-bidi-theme-font:minor-latin'>Bravais</span></b></span><b
2233style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2234mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2235minor-latin'> lattice</span></b> to <b style='mso-bidi-font-weight:normal'><span
2236style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2237mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>P4/mmm</span></b>
2238and the space group to match. Then try doubling the a-axis; that indexes every
2239line. So we need two parts to the propagation vector; one to double a (or b)
2240and one to remove the centering. This makes sense considering the report that
2241there are two low temperature phase transitions for this material. They would
2242be (1/2<span class=GramE>,0,0</span>) or (0,1/2,0) and (0,0,0). I’m going to
2243pick (0<span class=GramE>,1</span>/2,0) for the 1<sup>st</sup> one as that will
2244match what was originally used.</p>
2245
2246<h2>Step 4. Run k-SUBGROUPSMAG</h2>
2247
2248<p class=MsoNormal>In this next step, you will be accessing the Bilbao
2249crystallographic server so you must be connected to the internet.
2250First, reset to the initial I41/amd symmetry and cell parameters
2251for the Mn3O4 phase,
2252which can be done easily reusing the "Cell Index/Refine"/"Load Phase"
2253menu item again. Then, in the Cell
2254Index/Refine menu select <b style='mso-bidi-font-weight:normal'><span
2255style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2256mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Run
2257k-SUBGROUPSMAG</span></b>; a small popup dialog will appear</p>
2258
2259<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2260 id="Picture_x0020_55" o:spid="_x0000_i1055" type="#_x0000_t75" style='width:207.75pt;
2261 height:225.75pt;visibility:visible;mso-wrap-style:square'>
2262 <v:imagedata src="Magnetic-V_files/image028.png" o:title=""/>
2263</v:shape><![endif]--><![if !vml]><img border=0 width=277 height=301
2264src="Magnetic-V_files/image097.gif" v:shapes="Picture_x0020_55"><![endif]></span></p>
2265
2266<p class=MsoNormal>To set the propagation vectors, set <b style='mso-bidi-font-weight:
2267normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2268minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>ky1=1/2</span></b>
2269and <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2270mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2271minor-latin'>kx2 , ky2 &amp; kz2</span></b> to <b style='mso-bidi-font-weight:
2272normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2273minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>0,
22740, 0</span></b> (NB: don’t leave any blank – not the same as zero;
2275k-SUBGROUPSMAG will fail if you do). Select <span class=SpellE><b
2276style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2277mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2278minor-latin'>Mn</span></b></span> for the <b style='mso-bidi-font-weight:normal'><span
2279style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2280mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>mag atoms
2281test</span></b> and check the last box so we see solutions with all magnetic <span
2282class=SpellE>Mn</span> atoms marked as “Keep”. Press <b style='mso-bidi-font-weight:
2283normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2284minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Ok</span></b>;
2285a popup dialog will appear reminding you how to cite the Bilbao routine in any
2286paper you write using this facility.</p>
2287
2288<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2289 id="Picture_x0020_16" o:spid="_x0000_i1054" type="#_x0000_t75" style='width:357.75pt;
2290 height:123.75pt;visibility:visible;mso-wrap-style:square'>
2291 <v:imagedata src="Magnetic-V_files/image030.png" o:title=""/>
2292</v:shape><![endif]--><![if !vml]><img border=0 width=477 height=165
2293src="Magnetic-V_files/image098.gif" v:shapes="Picture_x0020_16"><![endif]></span></p>
2294
2295<p class=MsoNormal>Press <b style='mso-bidi-font-weight:normal'><span
2296style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2297mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Ok</span></b>,
2298the nag note will also appear on the console and after a pause, the console
2299will show “request OK” indicating that the Bilbao site has responded with some
2300results. GSAS-II will next display a File Dialog asking for a project name to
2301save this project; change the directory to a useful place for your work on this
2302tutorial and give the project a name; I used <b style='mso-bidi-font-weight:
2303normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2304minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Mn3O4
230510K.<o:p></o:p></span></b></p>
2306
2307<p class=MsoNormal>The GSAS-II data window will display the 184(!) results from
2308k-SUBGROUPSMAG. (If k-SUBGROUPSMAG failed because you lack internet access,
2309this file is located in the same location as the powder data and <span
2310class=SpellE>cif</span> files used above were found. Do <b style='mso-bidi-font-weight:
2311normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2312minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>File/Open
2313Project</span></b> from the main menu to access it as “<b style='mso-bidi-font-weight:
2314normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2315minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Mn3O4
231610K.gpx</span></b>”, then do <b style='mso-bidi-font-weight:normal'><span
2317style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2318mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Save as</span></b>
2319to save it immediately in your working directory.). The Unit Cells List window
2320will show the results<br>
2321<span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_17"
2322 o:spid="_x0000_i1053" type="#_x0000_t75" style='width:360.75pt;height:293.25pt;
2323 visibility:visible;mso-wrap-style:square'>
2324 <v:imagedata src="Magnetic-V_files/image032.png" o:title=""/>
2325</v:shape><![endif]--><![if !vml]><img border=0 width=481 height=391
2326src="Magnetic-V_files/image099.gif" v:shapes="Picture_x0020_17"><![endif]></span></p>
2327
2328<p class=MsoNormal>There are a lot of possible solutions; the lowest number of
2329unique positions is 4. Let’s change the filters to <span class=GramE>Keep</span>
2330only those. Double click the Keep column heading; a popup will appear</p>
2331
2332<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2333 id="Picture_x0020_47" o:spid="_x0000_i1052" type="#_x0000_t75" style='width:188.25pt;
2334 height:126pt;visibility:visible;mso-wrap-style:square'>
2335 <v:imagedata src="Magnetic-V_files/image034.png" o:title=""/>
2336</v:shape><![endif]--><![if !vml]><img border=0 width=251 height=168
2337src="Magnetic-V_files/image100.gif" v:shapes="Picture_x0020_47"><![endif]></span></p>
2338
2339<p class=MsoNormal>Set <b style='mso-bidi-font-weight:normal'><span
2340style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2341mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>max unique</span></b>
2342to <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2343mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2344minor-latin'>4</span></b>, the <b style='mso-bidi-font-weight:normal'><span
2345style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2346mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>test for mag
2347atoms</span></b> to <span class=SpellE><b style='mso-bidi-font-weight:normal'><span
2348style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2349mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Mn</span></b></span>,
2350the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2351mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2352minor-latin'>all have moment</span></b> box and press <b style='mso-bidi-font-weight:
2353normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2354minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>OK</span></b>.
2355That cleared away a lot of solutions</p>
2356
2357<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2358 id="Picture_x0020_48" o:spid="_x0000_i1051" type="#_x0000_t75" style='width:5in;
2359 height:292.5pt;visibility:visible;mso-wrap-style:square'>
2360 <v:imagedata src="Magnetic-V_files/image036.png" o:title=""/>
2361</v:shape><![endif]--><![if !vml]><img border=0 width=480 height=390
2362src="Magnetic-V_files/image101.gif" v:shapes="Picture_x0020_48"><![endif]></span></p>
2363
2364<p class=MsoNormal>In fact there are only 4 left from the initial 205 possible
2365space groups; we’ll have to look at each in turn. If you do <span class=GramE><b
2366style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2367mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2368minor-latin'>Try</span></b></span> on each, unfortunately there are no reflections
2369within our TOF frames that systematically change so we can discriminate between
2370them. If you then click on the number in the <span class=SpellE><b
2371style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2372mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2373minor-latin'>Uniq</span></b></span> column (<b style='mso-bidi-font-weight:
2374normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2375minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>4</span></b>
2376in each case), GSAS-II will show the unique magnetic atom positions and their
2377magnetic moment components. For #2 (<span class=SpellE>Pbn’a</span>’) we see</p>
2378
2379<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2380 id="Picture_x0020_23" o:spid="_x0000_i1050" type="#_x0000_t75" style='width:265.5pt;
2381 height:139.5pt;visibility:visible;mso-wrap-style:square'>
2382 <v:imagedata src="Magnetic-V_files/image038.png" o:title=""/>
2383</v:shape><![endif]--><![if !vml]><img border=0 width=354 height=186
2384src="Magnetic-V_files/image102.gif" v:shapes="Picture_x0020_23"><![endif]></span></p>
2385
2386<p class=MsoNormal>Press <b style='mso-bidi-font-weight:normal'><span
2387style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2388mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>OK</span></b>
2389&amp; try the next one (#3 <span class=SpellE>Pb’n’a</span>)</p>
2390
2391<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2392 id="Picture_x0020_24" o:spid="_x0000_i1049" type="#_x0000_t75" style='width:269.25pt;
2393 height:139.5pt;visibility:visible;mso-wrap-style:square'>
2394 <v:imagedata src="Magnetic-V_files/image040.png" o:title=""/>
2395</v:shape><![endif]--><![if !vml]><img border=0 width=359 height=186
2396src="Magnetic-V_files/image103.gif" v:shapes="Picture_x0020_24"><![endif]></span></p>
2397
2398<p class=MsoNormal>Again press <b style='mso-bidi-font-weight:normal'><span
2399style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2400mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>OK</span></b>
2401&amp; try the next (#4 <span class=SpellE>Pb’na</span>’)</p>
2402
2403<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2404 id="Picture_x0020_25" o:spid="_x0000_i1048" type="#_x0000_t75" style='width:269.25pt;
2405 height:139.5pt;visibility:visible;mso-wrap-style:square'>
2406 <v:imagedata src="Magnetic-V_files/image040.png" o:title=""/>
2407</v:shape><![endif]--><![if !vml]><img border=0 width=359 height=186
2408src="Magnetic-V_files/image103.gif" v:shapes="Picture_x0020_25"><![endif]></span></p>
2409
2410<p class=MsoNormal>Press <b style='mso-bidi-font-weight:normal'><span
2411style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2412mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>OK</span></b>
2413and finally the last one (#8 <span class=SpellE>Pbna</span>)</p>
2414
2415<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2416 id="Picture_x0020_26" o:spid="_x0000_i1047" type="#_x0000_t75" style='width:265.5pt;
2417 height:139.5pt;visibility:visible;mso-wrap-style:square'>
2418 <v:imagedata src="Magnetic-V_files/image042.png" o:title=""/>
2419</v:shape><![endif]--><![if !vml]><img border=0 width=354 height=186
2420src="Magnetic-V_files/image104.gif" v:shapes="Picture_x0020_26"><![endif]></span>.</p>
2421
2422<p class=MsoNormal>These seem to be in pairs two (#2 &amp; #8) with no <span
2423class=SpellE>My</span>, <span class=SpellE>Mz</span> component on one atom and
2424the other two (#3 &amp; #4) with no <span class=SpellE>Mx</span> component on
2425one atom; the other atoms are in general positions and have all three
2426components allowed. One other point for consideration is that the <span
2427class=SpellE>Mn</span> oxidation states are in the + 2 to +4 range so the high
2428spin magnetic moments could be large (4-5<span style='font-family:Symbol'>m</span><sub>B</sub>).
2429We will still have to try each in turn. Before we start we should go to the <b
2430style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2431mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2432minor-latin'>Mn3O4</span></b> phase, clear the <b style='mso-bidi-font-weight:
2433normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2434minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Unit
2435cell refine</span></b> flag and then select <b style='mso-bidi-font-weight:
2436normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2437minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Atoms</span></b>
2438and clear the refine flags there; this will avoid problems for our first
2439refinements. <b style='mso-bidi-font-weight:normal'><span style='font-family:
2440"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
2441minor-latin;mso-bidi-theme-font:minor-latin'>Save</span></b> the project.</p>
2442
2443<h2>Step 5. Trial magnetic structures for Mn<sub>3</sub>O<sub>4<o:p></o:p></sub></h2>
2444
2445<h3><span class=SpellE>Intoduction</span></h3>
2446
2447<p class=MsoNormal>In this section we will be doing the same thing using each
2448of the 4 possible magnetic solutions with the minimum number (4) of magnetic
2449atoms. For each one we have opened the initial one phase project containing the
2450k-SUBGROUPSMAG table of possible magnetic space groups. We then select one,
2451assign values to the magnetic components and then do sufficient refinements to
2452be able to compare them.</p>
2453
2454<h3 style='margin-left:.5in;text-indent:-.25in;mso-list:l5 level1 lfo12'><![if !supportLists]><span
2455style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span
2456style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Try
2457<span class=SpellE>Pbn’a</span>’ (#2)</h3>
2458
2459<p class=MsoNormal>To begin, be sure <b style='mso-bidi-font-weight:normal'><span
2460style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2461mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Mn3O4 10K.gpx</span></b>
2462is opened in your GSAS-II. Select the <b style='mso-bidi-font-weight:normal'><span
2463style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2464mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Mn3O4</span></b>
2465phase and do <b style='mso-bidi-font-weight:normal'><span style='font-family:
2466"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
2467minor-latin;mso-bidi-theme-font:minor-latin'>Compute/Select magnetic/subgroup
2468phase</span></b>; a popup selection will appear</p>
2469
2470<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2471 id="Picture_x0020_40" o:spid="_x0000_i1046" type="#_x0000_t75" style='width:187.5pt;
2472 height:155.25pt;visibility:visible;mso-wrap-style:square'>
2473 <v:imagedata src="Magnetic-V_files/image044.png" o:title=""/>
2474</v:shape><![endif]--><![if !vml]><img border=0 width=250 height=207
2475src="Magnetic-V_files/image105.gif" v:shapes="Picture_x0020_40"><![endif]></span></p>
2476
2477<p class=MsoNormal>Select the <b style='mso-bidi-font-weight:normal'><span
2478style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2479mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>1<sup>st</sup></span></b>
2480one and press <b style='mso-bidi-font-weight:normal'><span style='font-family:
2481"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
2482minor-latin;mso-bidi-theme-font:minor-latin'>OK</span></b>; a new popup will
2483appear</p>
2484
2485<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2486 id="Picture_x0020_27" o:spid="_x0000_i1045" type="#_x0000_t75" style='width:265.5pt;
2487 height:139.5pt;visibility:visible;mso-wrap-style:square'>
2488 <v:imagedata src="Magnetic-V_files/image046.png" o:title=""/>
2489</v:shape><![endif]--><![if !vml]><img border=0 width=354 height=186
2490src="Magnetic-V_files/image106.gif" v:shapes="Picture_x0020_27"><![endif]></span></p>
2491
2492<p class=MsoNormal>Press <span class=GramE><b style='mso-bidi-font-weight:normal'><span
2493style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2494mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Yes</span></b></span>;
2495a new project will be created <b style='mso-bidi-font-weight:normal'><span
2496style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2497mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Mn3O4 mag_2.gpx</span></b>
2498and you will be at the General tab for the new magnetic phase</p>
2499
2500<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2501 id="Picture_x0020_28" o:spid="_x0000_i1044" type="#_x0000_t75" style='width:359.25pt;
2502 height:201pt;visibility:visible;mso-wrap-style:square'>
2503 <v:imagedata src="Magnetic-V_files/image048.png" o:title=""/>
2504</v:shape><![endif]--><![if !vml]><img border=0 width=479 height=268
2505src="Magnetic-V_files/image107.gif" v:shapes="Picture_x0020_28"><![endif]></span></p>
2506
2507<p class=MsoNormal>Select <b style='mso-bidi-font-weight:normal'><span
2508style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2509mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Atoms</span></b>
2510and enter <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2511mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2512minor-latin'>2.0</span></b> for every <span class=SpellE><b style='mso-bidi-font-weight:
2513normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2514minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Mx</span></b></span><b
2515style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2516mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2517minor-latin'> My <span class=SpellE>Mz</span></span></b> allowed for all 4
2518atoms; it should look like</p>
2519
2520<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2521 id="Picture_x0020_29" o:spid="_x0000_i1043" type="#_x0000_t75" style='width:5in;
2522 height:111pt;visibility:visible;mso-wrap-style:square'>
2523 <v:imagedata src="Magnetic-V_files/image050.png" o:title=""/>
2524</v:shape><![endif]--><![if !vml]><img border=0 width=480 height=148
2525src="Magnetic-V_files/image108.gif" v:shapes="Picture_x0020_29"><![endif]></span></p>
2526
2527<p class=MsoNormal>Do <b style='mso-bidi-font-weight:normal'><span
2528style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2529mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Calculate/Refine</span></b>
2530for Scale &amp; Background for 2 data sets (<span class=SpellE>wR</span> =
253127.6%). Set refine for all <span class=SpellE>Mn</span> atoms to <b
2532style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2533mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2534minor-latin'>M</span></b> and do <b style='mso-bidi-font-weight:normal'><span
2535style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2536mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Calculate/Refine</span></b>
25372-3 times to convergence (<span class=SpellE>wR</span>=20.6%).</p>
2538
2539<p class=MsoNormal>Next select the <b style='mso-bidi-font-weight:normal'><span
2540style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2541mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>General</span></b>
2542tab for each phase and check the <b style='mso-bidi-font-weight:normal'><span
2543style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2544mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Refine unit
2545cell</span></b> box for each. Now do <b style='mso-bidi-font-weight:normal'><span
2546style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2547mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Calculate/Refine</span></b>
2548until convergence (my <span class=SpellE>wR</span>=16.4% after several
2549refinements).</p>
2550
2551<p class=MsoNormal><b style='mso-bidi-font-weight:normal'><span
2552style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2553mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Save</span></b>
2554the project; we may look at it later for more refinement.</p>
2555
2556<p class=MsoListParagraph style='mso-margin-top-alt:auto;mso-margin-bottom-alt:
2557auto;mso-add-space:auto;text-indent:-.25in;mso-outline-level:3;mso-list:l6 level1 lfo14;
2558display:none'><![if !supportLists]><b><span style='font-size:13.5pt;mso-fareast-font-family:
2559"Times New Roman";display:none;mso-hide:all'><span style='mso-list:Ignore'>1.<span
2560style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span></b><![endif]><b><span
2561style='font-size:13.5pt;display:none;mso-hide:all'><o:p>&nbsp;</o:p></span></b></p>
2562
2563<h3 style='margin-left:.5in;text-indent:-.25in;mso-list:l6 level1 lfo14'><![if !supportLists]><span
2564style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>2.<span
2565style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Try
2566<span class=SpellE>Pb’n’a</span> (#3)</h3>
2567
2568<p class=MsoNormal>To begin, be sure <b style='mso-bidi-font-weight:normal'><span
2569style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2570mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Mn3O4 10K.gpx</span></b>
2571is opened in your GSAS-II; we are going to repeat the above steps. Select the <b
2572style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2573mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2574minor-latin'>Mn3O4</span></b> phase and do <b style='mso-bidi-font-weight:normal'><span
2575style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2576mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Compute/Select
2577magnetic/subgroup phase</span></b>; a popup selection will appear</p>
2578
2579<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2580 id="Picture_x0020_41" o:spid="_x0000_i1042" type="#_x0000_t75" style='width:187.5pt;
2581 height:155.25pt;visibility:visible;mso-wrap-style:square'>
2582 <v:imagedata src="Magnetic-V_files/image044.png" o:title=""/>
2583</v:shape><![endif]--><![if !vml]><img border=0 width=250 height=207
2584src="Magnetic-V_files/image105.gif" v:shapes="Picture_x0020_41"><![endif]></span></p>
2585
2586<p class=MsoNormal>We’ve done the 1<sup>st</sup> one; now pick the <b
2587style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2588mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2589minor-latin'>2<sup>nd</sup></span></b> and press <b style='mso-bidi-font-weight:
2590normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2591minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>OK</span></b>.
2592A new popup will appear</p>
2593
2594<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2595 id="Picture_x0020_42" o:spid="_x0000_i1041" type="#_x0000_t75" style='width:269.25pt;
2596 height:139.5pt;visibility:visible;mso-wrap-style:square'>
2597 <v:imagedata src="Magnetic-V_files/image052.png" o:title=""/>
2598</v:shape><![endif]--><![if !vml]><img border=0 width=359 height=186
2599src="Magnetic-V_files/image109.gif" v:shapes="Picture_x0020_42"><![endif]></span></p>
2600
2601<p class=MsoNormal>Press <span class=GramE><b style='mso-bidi-font-weight:normal'><span
2602style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2603mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Yes</span></b></span>;
2604a new project will be created <b style='mso-bidi-font-weight:normal'><span
2605style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2606mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Mn3O4
2607mag_3.gpx</span></b> and you will be at the General tab for the new magnetic
2608phase</p>
2609
2610<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2611 id="Picture_x0020_43" o:spid="_x0000_i1040" type="#_x0000_t75" style='width:366.75pt;
2612 height:207pt;visibility:visible;mso-wrap-style:square'>
2613 <v:imagedata src="Magnetic-V_files/image054.png" o:title=""/>
2614</v:shape><![endif]--><![if !vml]><img border=0 width=489 height=276
2615src="Magnetic-V_files/image110.gif" v:shapes="Picture_x0020_43"><![endif]></span></p>
2616
2617<p class=MsoNormal>Select <b style='mso-bidi-font-weight:normal'><span
2618style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2619mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Atoms</span></b>
2620and enter <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2621mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2622minor-latin'>2</span></b> for every <span class=SpellE><b style='mso-bidi-font-weight:
2623normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2624minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Mx</span></b></span><b
2625style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2626mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2627minor-latin'> My <span class=SpellE>Mz</span></span></b> allowed for all 4
2628atoms; it should look like</p>
2629
2630<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2631 id="Picture_x0020_44" o:spid="_x0000_i1039" type="#_x0000_t75" style='width:365.25pt;
2632 height:91.5pt;visibility:visible;mso-wrap-style:square'>
2633 <v:imagedata src="Magnetic-V_files/image056.png" o:title=""/>
2634</v:shape><![endif]--><![if !vml]><img border=0 width=487 height=122
2635src="Magnetic-V_files/image111.gif" v:shapes="Picture_x0020_44"><![endif]></span></p>
2636
2637<p class=MsoNormal>Do <b style='mso-bidi-font-weight:normal'><span
2638style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2639mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Calculate/Refine</span></b>
2640for Scale &amp; Background for 2 data sets (<span class=SpellE>wR</span> =
264125.1%). Set refine for all <span class=SpellE>Mn</span> atoms to <b
2642style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2643mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2644minor-latin'>M</span></b> and do <b style='mso-bidi-font-weight:normal'><span
2645style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2646mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Calculate/Refine</span></b>
26472-3 times to convergence (<span class=SpellE>wR</span>=20.9%).</p>
2648
2649<p class=MsoNormal>Next select the <b style='mso-bidi-font-weight:normal'><span
2650style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2651mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>General</span></b>
2652tab for each phase and check the <b style='mso-bidi-font-weight:normal'><span
2653style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2654mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Refine unit
2655cell</span></b> box for each. Now do <b style='mso-bidi-font-weight:normal'><span
2656style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2657mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Calculate/Refine</span></b>
2658until convergence (my <span class=SpellE>wR</span>=16.9% after several
2659refinements).</p>
2660
2661<p class=MsoNormal><b style='mso-bidi-font-weight:normal'><span
2662style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2663mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Save</span></b>
2664the project; we may look at it later for more refinement.</p>
2665
2666<h3 style='margin-left:.5in;text-indent:-.25in;mso-list:l6 level1 lfo14'><![if !supportLists]><span
2667style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>3.<span
2668style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Try
2669<span class=SpellE>Pb’na</span>’ (#4)</h3>
2670
2671<p class=MsoNormal>To begin, be sure <b style='mso-bidi-font-weight:normal'><span
2672style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2673mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Mn3O4 10K.gpx</span></b>
2674is opened in your GSAS-II; we are going to repeat the above steps. Select the <b
2675style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2676mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2677minor-latin'>Mn3O4</span></b> phase and do <b style='mso-bidi-font-weight:normal'><span
2678style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2679mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Compute/Select
2680magnetic/subgroup phase</span></b>; a popup selection will appear</p>
2681
2682<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2683 id="Picture_x0020_46" o:spid="_x0000_i1038" type="#_x0000_t75" style='width:187.5pt;
2684 height:155.25pt;visibility:visible;mso-wrap-style:square'>
2685 <v:imagedata src="Magnetic-V_files/image044.png" o:title=""/>
2686</v:shape><![endif]--><![if !vml]><img border=0 width=250 height=207
2687src="Magnetic-V_files/image105.gif" v:shapes="Picture_x0020_46"><![endif]></span></p>
2688
2689<p class=MsoNormal>We’ve done the 1<sup>st</sup> two; now pick the <b
2690style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2691mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2692minor-latin'>3rd</span></b> and press <b style='mso-bidi-font-weight:normal'><span
2693style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2694mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>OK</span></b>.
2695A new popup will appear</p>
2696
2697<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2698 id="Picture_x0020_51" o:spid="_x0000_i1037" type="#_x0000_t75" style='width:269.25pt;
2699 height:139.5pt;visibility:visible;mso-wrap-style:square'>
2700 <v:imagedata src="Magnetic-V_files/image058.png" o:title=""/>
2701</v:shape><![endif]--><![if !vml]><img border=0 width=359 height=186
2702src="Magnetic-V_files/image112.gif" v:shapes="Picture_x0020_51"><![endif]></span></p>
2703
2704<p class=MsoNormal>Press <span class=GramE><b style='mso-bidi-font-weight:normal'><span
2705style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2706mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Yes</span></b></span>;
2707a new project will be created <b style='mso-bidi-font-weight:normal'><span
2708style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2709mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Mn3O4
2710mag_4.gpx</span></b> and you will be at the General tab for the new magnetic
2711phase</p>
2712
2713<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2714 id="Picture_x0020_52" o:spid="_x0000_i1036" type="#_x0000_t75" style='width:358.5pt;
2715 height:206.25pt;visibility:visible;mso-wrap-style:square'>
2716 <v:imagedata src="Magnetic-V_files/image060.png" o:title=""/>
2717</v:shape><![endif]--><![if !vml]><img border=0 width=478 height=275
2718src="Magnetic-V_files/image113.gif" v:shapes="Picture_x0020_52"><![endif]></span></p>
2719
2720<p class=MsoNormal>Select <b style='mso-bidi-font-weight:normal'><span
2721style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2722mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Atoms</span></b>
2723and enter <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2724mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2725minor-latin'>2</span></b> for every <span class=SpellE><b style='mso-bidi-font-weight:
2726normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2727minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Mx</span></b></span><b
2728style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2729mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2730minor-latin'> My <span class=SpellE>Mz</span></span></b> allowed for all 4
2731atoms; it should look like</p>
2732
2733<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2734 id="Picture_x0020_53" o:spid="_x0000_i1035" type="#_x0000_t75" style='width:355.5pt;
2735 height:94.5pt;visibility:visible;mso-wrap-style:square'>
2736 <v:imagedata src="Magnetic-V_files/image062.png" o:title=""/>
2737</v:shape><![endif]--><![if !vml]><img border=0 width=474 height=126
2738src="Magnetic-V_files/image114.gif" v:shapes="Picture_x0020_53"><![endif]></span></p>
2739
2740<p class=MsoNormal>Do <b style='mso-bidi-font-weight:normal'><span
2741style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2742mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Calculate/Refine</span></b>
2743for Scale &amp; Background for 2 data sets (<span class=SpellE>wR</span> =
274425.9%). Set refine for all <span class=SpellE>Mn</span> atoms to <b
2745style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2746mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2747minor-latin'>M</span></b> and do <b style='mso-bidi-font-weight:normal'><span
2748style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2749mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Calculate/Refine</span></b>
27502-3 times to convergence (<span class=SpellE>wR</span>=19.9%).</p>
2751
2752<p class=MsoNormal>Next select the <b style='mso-bidi-font-weight:normal'><span
2753style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2754mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>General</span></b>
2755tab for each phase and check the <b style='mso-bidi-font-weight:normal'><span
2756style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2757mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Refine unit
2758cell</span></b> box for each. Now do <b style='mso-bidi-font-weight:normal'><span
2759style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2760mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Calculate/Refine</span></b>
2761until convergence (my <span class=SpellE>wR</span>=15.8% after several
2762refinements).</p>
2763
2764<p class=MsoNormal><b style='mso-bidi-font-weight:normal'><span
2765style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2766mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Save</span></b>
2767the project; we may look at it later for more refinement.</p>
2768
2769<h3 style='margin-left:.5in;text-indent:-.25in;mso-list:l6 level1 lfo14'><![if !supportLists]><span
2770style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>4.<span
2771style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Try
2772<span class=SpellE>Pbna</span> (#8)</h3>
2773
2774<p class=MsoNormal>To begin, be sure <b style='mso-bidi-font-weight:normal'><span
2775style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2776mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Mn3O4 10K.gpx</span></b>
2777is opened in your GSAS-II; we are going to repeat the above steps. Select the <b
2778style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2779mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2780minor-latin'>Mn3O4</span></b> phase and do <b style='mso-bidi-font-weight:normal'><span
2781style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2782mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Compute/Select
2783magnetic/subgroup phase</span></b>; a popup selection will appear</p>
2784
2785<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2786 id="Picture_x0020_59" o:spid="_x0000_i1034" type="#_x0000_t75" style='width:187.5pt;
2787 height:155.25pt;visibility:visible;mso-wrap-style:square'>
2788 <v:imagedata src="Magnetic-V_files/image044.png" o:title=""/>
2789</v:shape><![endif]--><![if !vml]><img border=0 width=250 height=207
2790src="Magnetic-V_files/image115.gif" v:shapes="Picture_x0020_59"><![endif]></span></p>
2791
2792<p class=MsoNormal>We’ve done the 1<sup>st</sup> three; now pick the <b
2793style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2794mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2795minor-latin'>last</span></b> one (#8) and press <b style='mso-bidi-font-weight:
2796normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2797minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>OK</span></b>.
2798A new popup will appear</p>
2799
2800<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2801 id="Picture_x0020_64" o:spid="_x0000_i1033" type="#_x0000_t75" style='width:265.5pt;
2802 height:139.5pt;visibility:visible;mso-wrap-style:square'>
2803 <v:imagedata src="Magnetic-V_files/image065.png" o:title=""/>
2804</v:shape><![endif]--><![if !vml]><img border=0 width=354 height=186
2805src="Magnetic-V_files/image116.gif" v:shapes="Picture_x0020_64"><![endif]></span></p>
2806
2807<p class=MsoNormal>Press <span class=GramE><b style='mso-bidi-font-weight:normal'><span
2808style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2809mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Yes</span></b></span>;
2810a new project will be created <b style='mso-bidi-font-weight:normal'><span
2811style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2812mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Mn3O4
2813mag_4.gpx</span></b> and you will be at the General tab for the new magnetic
2814phase</p>
2815
2816<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2817 id="Picture_x0020_65" o:spid="_x0000_i1032" type="#_x0000_t75" style='width:359.25pt;
2818 height:203.25pt;visibility:visible;mso-wrap-style:square'>
2819 <v:imagedata src="Magnetic-V_files/image067.png" o:title=""/>
2820</v:shape><![endif]--><![if !vml]><img border=0 width=479 height=271
2821src="Magnetic-V_files/image117.gif" v:shapes="Picture_x0020_65"><![endif]></span></p>
2822
2823<p class=MsoNormal>Select <b style='mso-bidi-font-weight:normal'><span
2824style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2825mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Atoms</span></b>
2826and enter <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2827mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2828minor-latin'>2</span></b> for every <span class=SpellE><b style='mso-bidi-font-weight:
2829normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2830minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Mx</span></b></span><b
2831style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2832mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2833minor-latin'> My <span class=SpellE>Mz</span></span></b> allowed for all 4
2834atoms; it should look like</p>
2835
2836<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2837 id="Picture_x0020_67" o:spid="_x0000_i1031" type="#_x0000_t75" style='width:356.25pt;
2838 height:90pt;visibility:visible;mso-wrap-style:square'>
2839 <v:imagedata src="Magnetic-V_files/image069.png" o:title=""/>
2840</v:shape><![endif]--><![if !vml]><img border=0 width=475 height=120
2841src="Magnetic-V_files/image118.gif" v:shapes="Picture_x0020_67"><![endif]></span></p>
2842
2843<p class=MsoNormal>Do <b style='mso-bidi-font-weight:normal'><span
2844style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2845mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Calculate/Refine</span></b>
2846for Scale &amp; Background for 2 data sets (<span class=SpellE>wR</span> =
284728.8%). Set refine for all <span class=SpellE>Mn</span> atoms to <b
2848style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2849mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2850minor-latin'>M</span></b> and do <b style='mso-bidi-font-weight:normal'><span
2851style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2852mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Calculate/Refine</span></b>
28532-3 times to convergence (<span class=SpellE>wR</span>=22.7%).</p>
2854
2855<p class=MsoNormal>Next select the <b style='mso-bidi-font-weight:normal'><span
2856style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2857mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>General</span></b>
2858tab for each phase and check the <b style='mso-bidi-font-weight:normal'><span
2859style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2860mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Refine unit
2861cell</span></b> box for each. Now do <b style='mso-bidi-font-weight:normal'><span
2862style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2863mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Calculate/Refine</span></b>
2864until convergence (my <span class=SpellE>wR</span>=19.4% after several
2865refinements).</p>
2866
2867<p class=MsoNormal>Save the project; we may look at it later for more
2868refinement.</p>
2869
2870<h3>Review results and complete refinement</h3>
2871
2872<p class=MsoNormal>Comparing the final <span class=SpellE>wR</span> values for
2873the 4 structures gives the following order: 1) <span class=SpellE>Pb’na</span>’
2874(#4) <span class=SpellE>wR</span>=15.8%, 2) <span class=SpellE>Pbn’a</span>’
2875(#2) <span class=SpellE>wR</span>= 16.4%, 3) <span class=SpellE>Pb’n’a</span>
2876(#3) <span class=SpellE>wR</span>=16.9% and 4) <span class=SpellE>Pbna</span>
2877(#8) <span class=SpellE>wR</span>=19.4%. Clearly, #8 is poorest and #4 is best
2878in terms of residuals. The pattern for the higher d-spacing frame shows the fit</p>
2879
2880<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2881 id="Picture_x0020_68" o:spid="_x0000_i1030" type="#_x0000_t75" style='width:5in;
2882 height:319.5pt;visibility:visible;mso-wrap-style:square'>
2883 <v:imagedata src="Magnetic-V_files/image071.png" o:title=""/>
2884</v:shape><![endif]--><![if !vml]><img border=0 width=480 height=426
2885src="Magnetic-V_files/image119.gif" v:shapes="Picture_x0020_68"><![endif]></span></p>
2886
2887<p class=MsoNormal>The principal problem seems to be peak positions; the
2888magnitudes seem ok which indicates that the magnetic structure is correct.</p>
2889
2890<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2891 id="Picture_x0020_69" o:spid="_x0000_i1029" type="#_x0000_t75" style='width:5in;
2892 height:94.5pt;visibility:visible;mso-wrap-style:square'>
2893 <v:imagedata src="Magnetic-V_files/image073.png" o:title=""/>
2894</v:shape><![endif]--><![if !vml]><img border=0 width=480 height=126
2895src="Magnetic-V_files/image120.gif" v:shapes="Picture_x0020_69"><![endif]></span></p>
2896
2897<p class=MsoNormal>Looking at the magnetic moment components, it appears that <span
2898class=SpellE>Mx</span> could be zero for all atoms. Let’s try this; set all <span
2899class=SpellE><b style='mso-bidi-font-weight:normal'><span style='font-family:
2900"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
2901minor-latin;mso-bidi-theme-font:minor-latin'>Mx</span></b></span><b
2902style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2903mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2904minor-latin'> = 0</span></b>. Now we have to add holds on these in Constraints
2905to keep them at zero (and avoid possible least-squares singularities). Go to <b
2906style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2907mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2908minor-latin'>Constraints</span></b> and do <b style='mso-bidi-font-weight:normal'><span
2909style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2910mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Edit Constr<span
2911class=GramE>./</span>Add hold</span></b>; a popup will appear</p>
2912
2913<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2914 id="Picture_x0020_70" o:spid="_x0000_i1028" type="#_x0000_t75" style='width:7in;
2915 height:252.75pt;visibility:visible;mso-wrap-style:square'>
2916 <v:imagedata src="Magnetic-V_files/image075.png" o:title=""/>
2917</v:shape><![endif]--><![if !vml]><img border=0 width=672 height=337
2918src="Magnetic-V_files/image121.gif" v:shapes="Picture_x0020_70"><![endif]></span></p>
2919
2920<p class=MsoNormal>Use <span class=SpellE><b style='mso-bidi-font-weight:normal'><span
2921style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2922mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Mx</span></b></span>
2923for the filter and select all that shows (it doesn’t matter that one is fixed
2924by symmetry). The Constraints list will show the holds at the bottom</p>
2925
2926<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2927 id="Picture_x0020_49" o:spid="_x0000_i1027" type="#_x0000_t75" style='width:440.25pt;
2928 height:476.25pt;visibility:visible;mso-wrap-style:square'>
2929 <v:imagedata src="Magnetic-V_files/image077.png" o:title=""/>
2930</v:shape><![endif]--><![if !vml]><img border=0 width=587 height=635
2931src="Magnetic-V_files/image122.gif" v:shapes="Picture_x0020_49"><![endif]></span></p>
2932
2933<p class=MsoNormal>Do <b style='mso-bidi-font-weight:normal'><span
2934style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2935mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Calculate/Refine</span></b>
2936until convergence (<span class=SpellE>wR</span>=15.8%); it is essentially
2937unchanged showing that <span class=SpellE>Mx</span>=0 is a valid assumption. In
2938addition it appears that <span class=SpellE>Mz</span>=0 for the 1<sup>st</sup> <span
2939class=SpellE>Mn</span> atom. Set <span class=SpellE><b style='mso-bidi-font-weight:
2940normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2941minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Mz</span></b></span><b
2942style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2943mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2944minor-latin'>=0</span></b> for it and add the appropriate hold for it to the
2945constraints list. Finally we can refine the remaining atom parameters; set <b
2946style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2947mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2948minor-latin'>U</span></b> for all atoms and <b style='mso-bidi-font-weight:
2949normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2950minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>XU</span></b>
2951for the O-atom in the chemical cell, and <b style='mso-bidi-font-weight:normal'><span
2952style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2953mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>UM</span></b>
2954for all <span class=SpellE>Mn</span> atoms in the magnetic cell. Whatever
2955constraints are needed to tie these together have already been entered in the
2956Constraints list. Do <b style='mso-bidi-font-weight:normal'><span
2957style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2958mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Calculate/Refine</span></b>
2959until convergence (<span class=SpellE>wR</span>=15.9%); the residual is
2960essentially unchanged. These parameters were already well determined from the
296160K data. We still see peak position errors especially for the magnetic peaks
2962at high d-spacing. This probably arises from a bit of magnetically induced
2963strain on the lattice. We can explore this by refining the <span class=SpellE>Dij</span>
2964coefficients for the magnetic phase. Go to the <b style='mso-bidi-font-weight:
2965normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2966minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Data</span></b>
2967tab for the magnetic phase</p>
2968
2969<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2970 id="Picture_x0020_72" o:spid="_x0000_i1026" type="#_x0000_t75" style='width:445.5pt;
2971 height:335.25pt;visibility:visible;mso-wrap-style:square'>
2972 <v:imagedata src="Magnetic-V_files/image079.png" o:title=""/>
2973</v:shape><![endif]--><![if !vml]><img border=0 width=594 height=447
2974src="Magnetic-V_files/image123.gif" v:shapes="Picture_x0020_72"><![endif]></span><br>
2975<span class=GramE>and</span> set the refine boxes for <b style='mso-bidi-font-weight:
2976normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2977minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>D11
2978D22</span></b> &amp; <b style='mso-bidi-font-weight:normal'><span
2979style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2980mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>D33</span></b>
2981for both histograms. (<span class=GramE>do</span> not be tempted to do the same
2982for the chemical phase – that will result in a singular matrix error because of
2983the coupling with the lattice parameters). Do <b style='mso-bidi-font-weight:
2984normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2985minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Calculate/Refine</span></b>
2986until convergence; my <span class=SpellE>wR</span>=15.2% is significantly
2987better showing that magnetic strain is a possibility. Since D11 &amp; D33 are
2988&lt; than D22, they could be reset to zero &amp; not refined. In that case <span
2989class=SpellE>wR</span>=15.2% again indicating that all the magnetic strain is
2990along the b-axis (the one that was doubled). This analysis is not strictly
2991correct because it does not allow the chemical cell to show the magnetic
2992strain. To do this one has to describe the chemical structure in the doubled
2993magnetic cell with the space group <span class=SpellE>Pbna</span> (probably
2994doubling or more the number of atom positions and having a very unstable
2995refinement to deal with). Next we examine our result.</p>
2996
2997<p class=MsoNormal>Go to the <b style='mso-bidi-font-weight:normal'><span
2998style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2999mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Draw Atoms</span></b>
3000tab for the magnetic phase. Then select all the atoms and do <span class=GramE><b
3001style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3002mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3003minor-latin'>Edit</span></b></span><b style='mso-bidi-font-weight:normal'><span
3004style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
3005mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'> Figure/Fill
3006unit cell</span></b>. The structure will be redrawn showing the complex
3007magnetic structure.</p>
3008
3009<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
3010 id="Picture_x0020_73" o:spid="_x0000_i1025" type="#_x0000_t75" style='width:361.5pt;
3011 height:321pt;visibility:visible;mso-wrap-style:square'>
3012 <v:imagedata src="Magnetic-V_files/image081.png" o:title=""/>
3013</v:shape><![endif]--><![if !vml]><img border=0 width=482 height=428
3014src="Magnetic-V_files/image124.gif" v:shapes="Picture_x0020_73"><![endif]></span></p>
3015
3016<p class=MsoNormal>I’ve colored the tetrahedral <span class=SpellE>Mn</span>
3017atoms as orange to distinguish them from the octahedral ones; you can do that
3018by selecting <b style='mso-bidi-font-weight:normal'><span style='font-family:
3019"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
3020minor-latin;mso-bidi-theme-font:minor-latin'>Mn1_0</span></b> from the <b
3021style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3022mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3023minor-latin'>Name</span></b> column (double click the heading and select from
3024the popup). Then do <b style='mso-bidi-font-weight:normal'><span
3025style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
3026mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Edit
3027Figure/Atom color</span></b>; select the color from the palette. The
3028tetrahedral ones are ordered aligned <span class=SpellE>ferromagnetically</span>
3029along the doubled b-axis while the rest are in two intersecting ferromagnetic
3030layers to give an overall antiferromagnetic structure. This arrangement is
3031essentially that of Jensen &amp; Nielsen but with a properly selected magnetic
3032space group, <span class=SpellE>Pb’na</span>’, as a subgroup of I4<sub>1</sub>/<span
3033class=SpellE>amd</span>, and associated set of unique magnetic <span
3034class=SpellE>Mn</span> atoms. This completes this tutorial, you can save the
3035project if you wish.</p>
3036
3037</div>
3038
3039</body>
3040
3041</html>
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