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

Last change on this file was 4624, checked in by toby, 3 years ago

improve rigid body stuff; finish tutorial
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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
2184menu; since there is only one phase available, it is selected, but if
2185more that one were present a Phase
2186selection box would appear to offer a choice.
2187Note that the <b style='mso-bidi-font-weight:
2188normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2189minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>
2190"Import Cell"</span></b>
2191menu item allows you to get lattice information from a phase in a file
2192(which can be in any of the formats that
2193GSAS-II can read).
2194The Indexing controls will change, as shown:<br>
2195<span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_13"
2196 o:spid="_x0000_i1057" type="#_x0000_t75" style='width:339.75pt;height:115.5pt;
2197 visibility:visible;mso-wrap-style:square'>
2198 <v:imagedata src="Magnetic-V_files/image024.png" o:title=""/>
2199</v:shape><![endif]--><![if !vml]><img border=0 width=453 height=154
2200src="Magnetic-V_files/image095.gif" v:shapes="Picture_x0020_13"><![endif]></span><br>
2201This shows the symmetry settings and
2202lattice 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 allowed with body centering,
2210but no other extinction conditions.<br>
2211<span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_14"
2212 o:spid="_x0000_i1056" type="#_x0000_t75" style='width:341.25pt;height:303pt;
2213 visibility:visible;mso-wrap-style:square'>
2214 <v:imagedata src="Magnetic-V_files/image026.png" o:title=""/>
2215</v:shape><![endif]--><![if !vml]><img border=0 width=455 height=404
2216src="Magnetic-V_files/image096.gif" v:shapes="Picture_x0020_14"><![endif]></span><br>
2217Notice that some lines are not indexed; perhaps we need to double one of the
2218axes to generate reflections for these. Add “<b style='mso-bidi-font-weight:
2219normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2220minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>*2</span></b>”
2221at the end of the a-axis; this will index some lines but remove it from others.
2222Try doing the same for the c-axis; doesn’t appear to help either. Bring both
2223back to the original values (add “<b style='mso-bidi-font-weight:normal'><span
2224style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2225mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>/2</span></b>”
2226as needed to each, or else just do <b style='mso-bidi-font-weight:normal'><span
2227style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2228mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Load Phase</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). Of the
2243first two, I’m going to
2244pick (0<span class=GramE>,1</span>/2,0) for the 1<sup>st</sup> one as that will
2245match what was originally used.</p>
2246
2247<h2>Step 4. Run k-SUBGROUPSMAG</h2>
2248
2249<p class=MsoNormal>In this next step, you will be accessing the Bilbao
2250crystallographic server so you must be connected to the internet.
2251First, reset to the initial I41/amd symmetry and cell parameters
2252for the Mn3O4 phase,
2253which can be done easily reusing the "Cell Index/Refine"/"Load Phase"
2254menu item again. Then, in the "Cell
2255Index/Refine" menu select <b style='mso-bidi-font-weight:normal'><span
2256style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2257mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>"Run
2258k-SUBGROUPSMAG"</span></b>; a small popup dialog will appear</p>
2259
2260<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2261 id="Picture_x0020_55" o:spid="_x0000_i1055" type="#_x0000_t75" style='width:207.75pt;
2262 height:225.75pt;visibility:visible;mso-wrap-style:square'>
2263 <v:imagedata src="Magnetic-V_files/image028.png" o:title=""/>
2264</v:shape><![endif]--><![if !vml]><img border=0 width=277 height=301
2265src="Magnetic-V_files/image097.gif" v:shapes="Picture_x0020_55"><![endif]></span></p>
2266
2267<p class=MsoNormal>To set the propagation vectors
2268to (0,1/2,0) and (0,0,0), set <b style='mso-bidi-font-weight:
2269normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2270minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>
2271y for k-vector 1</span></b>
2272to
2273<b style='mso-bidi-font-weight:
2274normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2275minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>
22761/2</span></b>
2277and <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2278mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2279minor-latin'>x, y &amp; z for k-vector 2 </span></b> to <b style='mso-bidi-font-weight:
2280normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2281minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>0,
22820, 0</span></b> (NB: don’t leave any blank – not the same as zero;
2283k-SUBGROUPSMAG will fail if you do). Select <span class=SpellE><b
2284style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2285mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2286minor-latin'>Mn</span></b></span> for the <b style='mso-bidi-font-weight:normal'><span
2287style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2288mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>mag atoms
2289test</span></b> and check the last box so we see solutions with all magnetic <span
2290class=SpellE>Mn</span> atoms marked as “Keep”. Press <b style='mso-bidi-font-weight:
2291normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2292minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Ok</span></b>;
2293a popup dialog will appear reminding you how to cite the Bilbao routine in any
2294paper you write using this facility.</p>
2295
2296<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2297 id="Picture_x0020_16" o:spid="_x0000_i1054" type="#_x0000_t75" style='width:357.75pt;
2298 height:123.75pt;visibility:visible;mso-wrap-style:square'>
2299 <v:imagedata src="Magnetic-V_files/image030.png" o:title=""/>
2300</v:shape><![endif]--><![if !vml]><img border=0 width=477 height=165
2301src="Magnetic-V_files/image098.gif" v:shapes="Picture_x0020_16"><![endif]></span></p>
2302
2303<p class=MsoNormal>Press <b style='mso-bidi-font-weight:normal'><span
2304style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2305mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Ok</span></b>,
2306the nag note will also appear on the console and after a pause, the console
2307will show “request OK” indicating that the Bilbao site has responded with some
2308results. GSAS-II will next display a File Dialog asking for a project name to
2309save this project; change the directory to a useful place for your work on this
2310tutorial and give the project a name; I used <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'>Mn3O4
231310K.<o:p></o:p></span></b></p>
2314
2315<p class=MsoNormal>The GSAS-II data window will display the 205(!) results from
2316k-SUBGROUPSMAG. (If k-SUBGROUPSMAG failed because you lack internet access,
2317this file is located in the same location as the powder data and <span
2318class=SpellE>cif</span> files used above were found. Do <b style='mso-bidi-font-weight:
2319normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2320minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>File/Open
2321Project</span></b> from the main menu to access it as “<b style='mso-bidi-font-weight:
2322normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2323minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Mn3O4
232410K.gpx</span></b>”, then do <b style='mso-bidi-font-weight:normal'><span
2325style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2326mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Save as</span></b>
2327to save it immediately in your working directory.).
2328</P><p class=MsoNormal>
2329The Unit Cells List window
2330will show the results<br>
2331<span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_17"
2332 o:spid="_x0000_i1053" type="#_x0000_t75" style='width:360.75pt;height:293.25pt;
2333 visibility:visible;mso-wrap-style:square'>
2334 <v:imagedata src="Magnetic-V_files/image032.png" o:title=""/>
2335</v:shape><![endif]--><![if !vml]><img border=0 width=481 height=391
2336src="Magnetic-V_files/image099.gif" v:shapes="Picture_x0020_17"><![endif]></span></p>
2337
2338<p class=MsoNormal>There are a lot of possible solutions; the lowest number of
2339unique positions is 4. Let’s change the filters to <span class=GramE>Keep</span>
2340only those. Double click the Keep column heading; a popup will appear</p>
2341
2342<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2343 id="Picture_x0020_47" o:spid="_x0000_i1052" type="#_x0000_t75" style='width:188.25pt;
2344 height:126pt;visibility:visible;mso-wrap-style:square'>
2345 <v:imagedata src="Magnetic-V_files/image034.png" o:title=""/>
2346</v:shape><![endif]--><![if !vml]><img border=0 width=251 height=168
2347src="Magnetic-V_files/image100.gif" v:shapes="Picture_x0020_47"><![endif]></span></p>
2348
2349<p class=MsoNormal>Set <b style='mso-bidi-font-weight:normal'><span
2350style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2351mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>max unique</span></b>
2352to <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2353mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2354minor-latin'>4</span></b>, the <b style='mso-bidi-font-weight:normal'><span
2355style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2356mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>test for mag
2357atoms</span></b> to <span class=SpellE><b style='mso-bidi-font-weight:normal'><span
2358style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2359mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Mn</span></b></span>,
2360the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2361mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2362minor-latin'>all have moment</span></b> box and press <b style='mso-bidi-font-weight:
2363normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2364minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>OK</span></b>.
2365That cleared away a lot of solutions</p>
2366
2367<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2368 id="Picture_x0020_48" o:spid="_x0000_i1051" type="#_x0000_t75" style='width:5in;
2369 height:292.5pt;visibility:visible;mso-wrap-style:square'>
2370 <v:imagedata src="Magnetic-V_files/image036.png" o:title=""/>
2371</v:shape><![endif]--><![if !vml]><img border=0 width=480 height=390
2372src="Magnetic-V_files/image101.gif" v:shapes="Picture_x0020_48"><![endif]></span></p>
2373
2374<p class=MsoNormal>In fact there are only 4 left from the initial 205 possible
2375space groups; we’ll have to look at each in turn. If you do <span class=GramE><b
2376style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2377mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2378minor-latin'>Try</span></b></span> on each, unfortunately there are no reflections
2379within our TOF frames that systematically change so we can discriminate between
2380them. If you then click on the number in the <span class=SpellE><b
2381style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2382mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2383minor-latin'>Uniq</span></b></span> column (<b style='mso-bidi-font-weight:
2384normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2385minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>4</span></b>
2386in each case), GSAS-II will show the unique magnetic atom positions and their
2387magnetic moment components. For #2 (<span class=SpellE>Pbn’a</span>’) we see</p>
2388
2389<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2390 id="Picture_x0020_23" o:spid="_x0000_i1050" type="#_x0000_t75" style='width:265.5pt;
2391 height:139.5pt;visibility:visible;mso-wrap-style:square'>
2392 <v:imagedata src="Magnetic-V_files/image038.png" o:title=""/>
2393</v:shape><![endif]--><![if !vml]><img border=0 width=354 height=186
2394src="Magnetic-V_files/image102.gif" v:shapes="Picture_x0020_23"><![endif]></span></p>
2395
2396<p class=MsoNormal>Press <b style='mso-bidi-font-weight:normal'><span
2397style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2398mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>OK</span></b>
2399&amp; try the next one (#3 <span class=SpellE>Pb’n’a</span>)</p>
2400
2401<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2402 id="Picture_x0020_24" o:spid="_x0000_i1049" type="#_x0000_t75" style='width:269.25pt;
2403 height:139.5pt;visibility:visible;mso-wrap-style:square'>
2404 <v:imagedata src="Magnetic-V_files/image040.png" o:title=""/>
2405</v:shape><![endif]--><![if !vml]><img border=0 width=359 height=186
2406src="Magnetic-V_files/image103.gif" v:shapes="Picture_x0020_24"><![endif]></span></p>
2407
2408<p class=MsoNormal>Again press <b style='mso-bidi-font-weight:normal'><span
2409style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2410mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>OK</span></b>
2411&amp; try the next (#4 <span class=SpellE>Pb’na</span>’)</p>
2412
2413<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2414 id="Picture_x0020_25" o:spid="_x0000_i1048" type="#_x0000_t75" style='width:269.25pt;
2415 height:139.5pt;visibility:visible;mso-wrap-style:square'>
2416 <v:imagedata src="Magnetic-V_files/image040.png" o:title=""/>
2417</v:shape><![endif]--><![if !vml]><img border=0 width=359 height=186
2418src="Magnetic-V_files/image103.gif" v:shapes="Picture_x0020_25"><![endif]></span></p>
2419
2420<p class=MsoNormal>Press <b style='mso-bidi-font-weight:normal'><span
2421style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2422mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>OK</span></b>
2423and finally the last one (#8 <span class=SpellE>Pbna</span>)</p>
2424
2425<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2426 id="Picture_x0020_26" o:spid="_x0000_i1047" type="#_x0000_t75" style='width:265.5pt;
2427 height:139.5pt;visibility:visible;mso-wrap-style:square'>
2428 <v:imagedata src="Magnetic-V_files/image042.png" o:title=""/>
2429</v:shape><![endif]--><![if !vml]><img border=0 width=354 height=186
2430src="Magnetic-V_files/image104.gif" v:shapes="Picture_x0020_26"><![endif]></span>.</p>
2431
2432<p class=MsoNormal>These seem to be in pairs two (#2 &amp; #8) with no <span
2433class=SpellE>My</span>, <span class=SpellE>Mz</span> component on one atom and
2434the other two (#3 &amp; #4) with no <span class=SpellE>Mx</span> component on
2435one atom; the other atoms are in general positions and have all three
2436components allowed. One other point for consideration is that the <span
2437class=SpellE>Mn</span> oxidation states are in the + 2 to +4 range so the high
2438spin magnetic moments could be large (4-5<span style='font-family:Symbol'>m</span><sub>B</sub>).
2439We will still have to try each in turn. Before we start we should go to the <b
2440style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2441mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2442minor-latin'>Mn3O4</span></b> phase, clear the <b style='mso-bidi-font-weight:
2443normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2444minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Unit
2445cell refine</span></b> flag and then select <b style='mso-bidi-font-weight:
2446normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2447minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Atoms</span></b>
2448and clear the refine flags there; this will avoid problems for our first
2449refinements. <b style='mso-bidi-font-weight:normal'><span style='font-family:
2450"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
2451minor-latin;mso-bidi-theme-font:minor-latin'>Save</span></b> the project.</p>
2452
2453<h2>Step 5. Trial magnetic structures for Mn<sub>3</sub>O<sub>4<o:p></o:p></sub></h2>
2454
2455<h3><span class=SpellE>Intoduction</span></h3>
2456
2457<p class=MsoNormal>In this section we will be doing the same thing using each
2458of the 4 possible magnetic solutions with the minimum number (4) of magnetic
2459atoms. For each one we have opened the initial one phase project containing the
2460k-SUBGROUPSMAG table of possible magnetic space groups. We then select one,
2461assign values to the magnetic components and then do sufficient refinements to
2462be able to compare them.</p>
2463
2464<h3 style='margin-left:.5in;text-indent:-.25in;mso-list:l5 level1 lfo12'><![if !supportLists]><span
2465style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span
2466style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Try
2467<span class=SpellE>Pbn’a</span>’ (#2)</h3>
2468
2469<p class=MsoNormal>To begin, be sure <b style='mso-bidi-font-weight:normal'><span
2470style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2471mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Mn3O4 10K.gpx</span></b>
2472is opened in your GSAS-II. Select the <b style='mso-bidi-font-weight:normal'><span
2473style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2474mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Mn3O4</span></b>
2475phase and do <b style='mso-bidi-font-weight:normal'><span style='font-family:
2476"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
2477minor-latin;mso-bidi-theme-font:minor-latin'>Compute/Select magnetic/subgroup
2478phase</span></b>; a popup selection will appear</p>
2479
2480<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2481 id="Picture_x0020_40" o:spid="_x0000_i1046" type="#_x0000_t75" style='width:187.5pt;
2482 height:155.25pt;visibility:visible;mso-wrap-style:square'>
2483 <v:imagedata src="Magnetic-V_files/image044.png" o:title=""/>
2484</v:shape><![endif]--><![if !vml]><img border=0 width=250 height=207
2485src="Magnetic-V_files/image105.gif" v:shapes="Picture_x0020_40"><![endif]></span></p>
2486
2487<p class=MsoNormal>Select the <b style='mso-bidi-font-weight:normal'><span
2488style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2489mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>1<sup>st</sup></span></b>
2490one and press <b style='mso-bidi-font-weight:normal'><span style='font-family:
2491"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
2492minor-latin;mso-bidi-theme-font:minor-latin'>OK</span></b>; a new popup will
2493appear</p>
2494
2495<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2496 id="Picture_x0020_27" o:spid="_x0000_i1045" type="#_x0000_t75" style='width:265.5pt;
2497 height:139.5pt;visibility:visible;mso-wrap-style:square'>
2498 <v:imagedata src="Magnetic-V_files/image046.png" o:title=""/>
2499</v:shape><![endif]--><![if !vml]><img border=0 width=354 height=186
2500src="Magnetic-V_files/image106.gif" v:shapes="Picture_x0020_27"><![endif]></span></p>
2501
2502<p class=MsoNormal>Press <span class=GramE><b style='mso-bidi-font-weight:normal'><span
2503style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2504mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Yes</span></b></span>;
2505a new project will be created <b style='mso-bidi-font-weight:normal'><span
2506style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2507mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Mn3O4 mag_2.gpx</span></b>
2508and you will be at the General tab for the new magnetic phase</p>
2509
2510<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2511 id="Picture_x0020_28" o:spid="_x0000_i1044" type="#_x0000_t75" style='width:359.25pt;
2512 height:201pt;visibility:visible;mso-wrap-style:square'>
2513 <v:imagedata src="Magnetic-V_files/image048.png" o:title=""/>
2514</v:shape><![endif]--><![if !vml]><img border=0 width=479 height=268
2515src="Magnetic-V_files/image107.gif" v:shapes="Picture_x0020_28"><![endif]></span></p>
2516
2517<p class=MsoNormal>Select <b style='mso-bidi-font-weight:normal'><span
2518style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2519mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Atoms</span></b>
2520and enter <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2521mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2522minor-latin'>2.0</span></b> for every <span class=SpellE><b style='mso-bidi-font-weight:
2523normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2524minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Mx</span></b></span><b
2525style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2526mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2527minor-latin'> My <span class=SpellE>Mz</span></span></b> allowed for all 4
2528atoms; it should look like</p>
2529
2530<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2531 id="Picture_x0020_29" o:spid="_x0000_i1043" type="#_x0000_t75" style='width:5in;
2532 height:111pt;visibility:visible;mso-wrap-style:square'>
2533 <v:imagedata src="Magnetic-V_files/image050.png" o:title=""/>
2534</v:shape><![endif]--><![if !vml]><img border=0 width=480 height=148
2535src="Magnetic-V_files/image108.gif" v:shapes="Picture_x0020_29"><![endif]></span></p>
2536
2537<p class=MsoNormal>Do <b style='mso-bidi-font-weight:normal'><span
2538style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2539mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Calculate/Refine</span></b>
2540for Scale &amp; Background for 2 data sets (<span class=SpellE>wR</span> =
254127.6%). Set refine for all <span class=SpellE>Mn</span> atoms to <b
2542style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2543mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2544minor-latin'>M</span></b> and do <b style='mso-bidi-font-weight:normal'><span
2545style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2546mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Calculate/Refine</span></b>
25472-3 times to convergence (<span class=SpellE>wR</span>=20.6%).</p>
2548
2549<p class=MsoNormal>Next select the <b style='mso-bidi-font-weight:normal'><span
2550style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2551mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>General</span></b>
2552tab for each phase and check the <b style='mso-bidi-font-weight:normal'><span
2553style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2554mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Refine unit
2555cell</span></b> box for each. Now do <b style='mso-bidi-font-weight:normal'><span
2556style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2557mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Calculate/Refine</span></b>
2558until convergence (my <span class=SpellE>wR</span>=16.4% after several
2559refinements).</p>
2560
2561<p class=MsoNormal><b style='mso-bidi-font-weight:normal'><span
2562style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2563mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Save</span></b>
2564the project; we may look at it later for more refinement.</p>
2565
2566<p class=MsoListParagraph style='mso-margin-top-alt:auto;mso-margin-bottom-alt:
2567auto;mso-add-space:auto;text-indent:-.25in;mso-outline-level:3;mso-list:l6 level1 lfo14;
2568display:none'><![if !supportLists]><b><span style='font-size:13.5pt;mso-fareast-font-family:
2569"Times New Roman";display:none;mso-hide:all'><span style='mso-list:Ignore'>1.<span
2570style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span></b><![endif]><b><span
2571style='font-size:13.5pt;display:none;mso-hide:all'><o:p>&nbsp;</o:p></span></b></p>
2572
2573<h3 style='margin-left:.5in;text-indent:-.25in;mso-list:l6 level1 lfo14'><![if !supportLists]><span
2574style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>2.<span
2575style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Try
2576<span class=SpellE>Pb’n’a</span> (#3)</h3>
2577
2578<p class=MsoNormal>To begin, be sure <b style='mso-bidi-font-weight:normal'><span
2579style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2580mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Mn3O4 10K.gpx</span></b>
2581is opened in your GSAS-II; we are going to repeat the above steps. Select the <b
2582style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2583mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2584minor-latin'>Mn3O4</span></b> phase and do <b style='mso-bidi-font-weight:normal'><span
2585style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2586mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Compute/Select
2587magnetic/subgroup phase</span></b>; a popup selection will appear</p>
2588
2589<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2590 id="Picture_x0020_41" o:spid="_x0000_i1042" type="#_x0000_t75" style='width:187.5pt;
2591 height:155.25pt;visibility:visible;mso-wrap-style:square'>
2592 <v:imagedata src="Magnetic-V_files/image044.png" o:title=""/>
2593</v:shape><![endif]--><![if !vml]><img border=0 width=250 height=207
2594src="Magnetic-V_files/image105.gif" v:shapes="Picture_x0020_41"><![endif]></span></p>
2595
2596<p class=MsoNormal>We’ve done the 1<sup>st</sup> one; now pick the <b
2597style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2598mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2599minor-latin'>2<sup>nd</sup></span></b> and press <b style='mso-bidi-font-weight:
2600normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2601minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>OK</span></b>.
2602A new popup will appear</p>
2603
2604<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2605 id="Picture_x0020_42" o:spid="_x0000_i1041" type="#_x0000_t75" style='width:269.25pt;
2606 height:139.5pt;visibility:visible;mso-wrap-style:square'>
2607 <v:imagedata src="Magnetic-V_files/image052.png" o:title=""/>
2608</v:shape><![endif]--><![if !vml]><img border=0 width=359 height=186
2609src="Magnetic-V_files/image109.gif" v:shapes="Picture_x0020_42"><![endif]></span></p>
2610
2611<p class=MsoNormal>Press <span class=GramE><b style='mso-bidi-font-weight:normal'><span
2612style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2613mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Yes</span></b></span>;
2614a new project will be created <b style='mso-bidi-font-weight:normal'><span
2615style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2616mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Mn3O4
2617mag_3.gpx</span></b> and you will be at the General tab for the new magnetic
2618phase</p>
2619
2620<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2621 id="Picture_x0020_43" o:spid="_x0000_i1040" type="#_x0000_t75" style='width:366.75pt;
2622 height:207pt;visibility:visible;mso-wrap-style:square'>
2623 <v:imagedata src="Magnetic-V_files/image054.png" o:title=""/>
2624</v:shape><![endif]--><![if !vml]><img border=0 width=489 height=276
2625src="Magnetic-V_files/image110.gif" v:shapes="Picture_x0020_43"><![endif]></span></p>
2626
2627<p class=MsoNormal>Select <b style='mso-bidi-font-weight:normal'><span
2628style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2629mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Atoms</span></b>
2630and enter <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2631mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2632minor-latin'>2</span></b> for every <span class=SpellE><b style='mso-bidi-font-weight:
2633normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2634minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Mx</span></b></span><b
2635style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2636mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2637minor-latin'> My <span class=SpellE>Mz</span></span></b> allowed for all 4
2638atoms; it should look like</p>
2639
2640<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2641 id="Picture_x0020_44" o:spid="_x0000_i1039" type="#_x0000_t75" style='width:365.25pt;
2642 height:91.5pt;visibility:visible;mso-wrap-style:square'>
2643 <v:imagedata src="Magnetic-V_files/image056.png" o:title=""/>
2644</v:shape><![endif]--><![if !vml]><img border=0 width=487 height=122
2645src="Magnetic-V_files/image111.gif" v:shapes="Picture_x0020_44"><![endif]></span></p>
2646
2647<p class=MsoNormal>Do <b style='mso-bidi-font-weight:normal'><span
2648style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2649mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Calculate/Refine</span></b>
2650for Scale &amp; Background for 2 data sets (<span class=SpellE>wR</span> =
265125.1%). Set refine for all <span class=SpellE>Mn</span> atoms to <b
2652style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2653mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2654minor-latin'>M</span></b> and do <b style='mso-bidi-font-weight:normal'><span
2655style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2656mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Calculate/Refine</span></b>
26572-3 times to convergence (<span class=SpellE>wR</span>=20.9%).</p>
2658
2659<p class=MsoNormal>Next select the <b style='mso-bidi-font-weight:normal'><span
2660style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2661mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>General</span></b>
2662tab for each phase and check the <b style='mso-bidi-font-weight:normal'><span
2663style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2664mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Refine unit
2665cell</span></b> box for each. Now do <b style='mso-bidi-font-weight:normal'><span
2666style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2667mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Calculate/Refine</span></b>
2668until convergence (my <span class=SpellE>wR</span>=16.9% after several
2669refinements).</p>
2670
2671<p class=MsoNormal><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'>Save</span></b>
2674the project; we may look at it later for more refinement.</p>
2675
2676<h3 style='margin-left:.5in;text-indent:-.25in;mso-list:l6 level1 lfo14'><![if !supportLists]><span
2677style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>3.<span
2678style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Try
2679<span class=SpellE>Pb’na</span>’ (#4)</h3>
2680
2681<p class=MsoNormal>To begin, be sure <b style='mso-bidi-font-weight:normal'><span
2682style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2683mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Mn3O4 10K.gpx</span></b>
2684is opened in your GSAS-II; we are going to repeat the above steps. Select the <b
2685style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2686mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2687minor-latin'>Mn3O4</span></b> phase and do <b style='mso-bidi-font-weight:normal'><span
2688style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2689mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Compute/Select
2690magnetic/subgroup phase</span></b>; a popup selection will appear</p>
2691
2692<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2693 id="Picture_x0020_46" o:spid="_x0000_i1038" type="#_x0000_t75" style='width:187.5pt;
2694 height:155.25pt;visibility:visible;mso-wrap-style:square'>
2695 <v:imagedata src="Magnetic-V_files/image044.png" o:title=""/>
2696</v:shape><![endif]--><![if !vml]><img border=0 width=250 height=207
2697src="Magnetic-V_files/image105.gif" v:shapes="Picture_x0020_46"><![endif]></span></p>
2698
2699<p class=MsoNormal>We’ve done the 1<sup>st</sup> two; now pick the <b
2700style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2701mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2702minor-latin'>3rd</span></b> and press <b style='mso-bidi-font-weight:normal'><span
2703style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2704mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>OK</span></b>.
2705A new popup will appear</p>
2706
2707<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2708 id="Picture_x0020_51" o:spid="_x0000_i1037" type="#_x0000_t75" style='width:269.25pt;
2709 height:139.5pt;visibility:visible;mso-wrap-style:square'>
2710 <v:imagedata src="Magnetic-V_files/image058.png" o:title=""/>
2711</v:shape><![endif]--><![if !vml]><img border=0 width=359 height=186
2712src="Magnetic-V_files/image112.gif" v:shapes="Picture_x0020_51"><![endif]></span></p>
2713
2714<p class=MsoNormal>Press <span class=GramE><b style='mso-bidi-font-weight:normal'><span
2715style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2716mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Yes</span></b></span>;
2717a new project will be created <b style='mso-bidi-font-weight:normal'><span
2718style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2719mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Mn3O4
2720mag_4.gpx</span></b> and you will be at the General tab for the new magnetic
2721phase</p>
2722
2723<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2724 id="Picture_x0020_52" o:spid="_x0000_i1036" type="#_x0000_t75" style='width:358.5pt;
2725 height:206.25pt;visibility:visible;mso-wrap-style:square'>
2726 <v:imagedata src="Magnetic-V_files/image060.png" o:title=""/>
2727</v:shape><![endif]--><![if !vml]><img border=0 width=478 height=275
2728src="Magnetic-V_files/image113.gif" v:shapes="Picture_x0020_52"><![endif]></span></p>
2729
2730<p class=MsoNormal>Select <b style='mso-bidi-font-weight:normal'><span
2731style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2732mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Atoms</span></b>
2733and enter <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2734mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2735minor-latin'>2</span></b> for every <span class=SpellE><b style='mso-bidi-font-weight:
2736normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2737minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Mx</span></b></span><b
2738style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2739mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2740minor-latin'> My <span class=SpellE>Mz</span></span></b> allowed for all 4
2741atoms; it should look like</p>
2742
2743<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2744 id="Picture_x0020_53" o:spid="_x0000_i1035" type="#_x0000_t75" style='width:355.5pt;
2745 height:94.5pt;visibility:visible;mso-wrap-style:square'>
2746 <v:imagedata src="Magnetic-V_files/image062.png" o:title=""/>
2747</v:shape><![endif]--><![if !vml]><img border=0 width=474 height=126
2748src="Magnetic-V_files/image114.gif" v:shapes="Picture_x0020_53"><![endif]></span></p>
2749
2750<p class=MsoNormal>Do <b style='mso-bidi-font-weight:normal'><span
2751style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2752mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Calculate/Refine</span></b>
2753for Scale &amp; Background for 2 data sets (<span class=SpellE>wR</span> =
275425.9%). Set refine for all <span class=SpellE>Mn</span> atoms to <b
2755style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2756mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2757minor-latin'>M</span></b> and do <b style='mso-bidi-font-weight:normal'><span
2758style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2759mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Calculate/Refine</span></b>
27602-3 times to convergence (<span class=SpellE>wR</span>=19.9%).</p>
2761
2762<p class=MsoNormal>Next select the <b style='mso-bidi-font-weight:normal'><span
2763style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2764mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>General</span></b>
2765tab for each phase and check the <b style='mso-bidi-font-weight:normal'><span
2766style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2767mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Refine unit
2768cell</span></b> box for each. Now do <b style='mso-bidi-font-weight:normal'><span
2769style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2770mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Calculate/Refine</span></b>
2771until convergence (my <span class=SpellE>wR</span>=15.8% after several
2772refinements).</p>
2773
2774<p class=MsoNormal><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'>Save</span></b>
2777the project; we may look at it later for more refinement.</p>
2778
2779<h3 style='margin-left:.5in;text-indent:-.25in;mso-list:l6 level1 lfo14'><![if !supportLists]><span
2780style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>4.<span
2781style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Try
2782<span class=SpellE>Pbna</span> (#8)</h3>
2783
2784<p class=MsoNormal>To begin, be sure <b style='mso-bidi-font-weight:normal'><span
2785style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2786mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Mn3O4 10K.gpx</span></b>
2787is opened in your GSAS-II; we are going to repeat the above steps. Select the <b
2788style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2789mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2790minor-latin'>Mn3O4</span></b> phase and do <b style='mso-bidi-font-weight:normal'><span
2791style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2792mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Compute/Select
2793magnetic/subgroup phase</span></b>; a popup selection will appear</p>
2794
2795<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2796 id="Picture_x0020_59" o:spid="_x0000_i1034" type="#_x0000_t75" style='width:187.5pt;
2797 height:155.25pt;visibility:visible;mso-wrap-style:square'>
2798 <v:imagedata src="Magnetic-V_files/image044.png" o:title=""/>
2799</v:shape><![endif]--><![if !vml]><img border=0 width=250 height=207
2800src="Magnetic-V_files/image115.gif" v:shapes="Picture_x0020_59"><![endif]></span></p>
2801
2802<p class=MsoNormal>We’ve done the 1<sup>st</sup> three; now pick the <b
2803style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2804mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2805minor-latin'>last</span></b> one (#8) and press <b style='mso-bidi-font-weight:
2806normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2807minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>OK</span></b>.
2808A new popup will appear</p>
2809
2810<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2811 id="Picture_x0020_64" o:spid="_x0000_i1033" type="#_x0000_t75" style='width:265.5pt;
2812 height:139.5pt;visibility:visible;mso-wrap-style:square'>
2813 <v:imagedata src="Magnetic-V_files/image065.png" o:title=""/>
2814</v:shape><![endif]--><![if !vml]><img border=0 width=354 height=186
2815src="Magnetic-V_files/image116.gif" v:shapes="Picture_x0020_64"><![endif]></span></p>
2816
2817<p class=MsoNormal>Press <span class=GramE><b style='mso-bidi-font-weight:normal'><span
2818style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2819mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Yes</span></b></span>;
2820a new project will be created <b style='mso-bidi-font-weight:normal'><span
2821style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2822mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Mn3O4
2823mag_4.gpx</span></b> and you will be at the General tab for the new magnetic
2824phase</p>
2825
2826<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2827 id="Picture_x0020_65" o:spid="_x0000_i1032" type="#_x0000_t75" style='width:359.25pt;
2828 height:203.25pt;visibility:visible;mso-wrap-style:square'>
2829 <v:imagedata src="Magnetic-V_files/image067.png" o:title=""/>
2830</v:shape><![endif]--><![if !vml]><img border=0 width=479 height=271
2831src="Magnetic-V_files/image117.gif" v:shapes="Picture_x0020_65"><![endif]></span></p>
2832
2833<p class=MsoNormal>Select <b style='mso-bidi-font-weight:normal'><span
2834style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2835mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Atoms</span></b>
2836and enter <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2837mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2838minor-latin'>2</span></b> for every <span class=SpellE><b style='mso-bidi-font-weight:
2839normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2840minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Mx</span></b></span><b
2841style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2842mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2843minor-latin'> My <span class=SpellE>Mz</span></span></b> allowed for all 4
2844atoms; it should look like</p>
2845
2846<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2847 id="Picture_x0020_67" o:spid="_x0000_i1031" type="#_x0000_t75" style='width:356.25pt;
2848 height:90pt;visibility:visible;mso-wrap-style:square'>
2849 <v:imagedata src="Magnetic-V_files/image069.png" o:title=""/>
2850</v:shape><![endif]--><![if !vml]><img border=0 width=475 height=120
2851src="Magnetic-V_files/image118.gif" v:shapes="Picture_x0020_67"><![endif]></span></p>
2852
2853<p class=MsoNormal>Do <b style='mso-bidi-font-weight:normal'><span
2854style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2855mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Calculate/Refine</span></b>
2856for Scale &amp; Background for 2 data sets (<span class=SpellE>wR</span> =
285728.8%). Set refine for all <span class=SpellE>Mn</span> atoms to <b
2858style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2859mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2860minor-latin'>M</span></b> and do <b style='mso-bidi-font-weight:normal'><span
2861style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2862mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Calculate/Refine</span></b>
28632-3 times to convergence (<span class=SpellE>wR</span>=22.7%).</p>
2864
2865<p class=MsoNormal>Next select the <b style='mso-bidi-font-weight:normal'><span
2866style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2867mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>General</span></b>
2868tab for each phase and check the <b style='mso-bidi-font-weight:normal'><span
2869style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2870mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Refine unit
2871cell</span></b> box for each. Now do <b style='mso-bidi-font-weight:normal'><span
2872style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2873mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Calculate/Refine</span></b>
2874until convergence (my <span class=SpellE>wR</span>=19.4% after several
2875refinements).</p>
2876
2877<p class=MsoNormal>Save the project; we may look at it later for more
2878refinement.</p>
2879
2880<h3>Review results and complete refinement</h3>
2881
2882<p class=MsoNormal>Comparing the final <span class=SpellE>wR</span> values for
2883the 4 structures gives the following order: 1) <span class=SpellE>Pb’na</span>’
2884(#4) <span class=SpellE>wR</span>=15.8%, 2) <span class=SpellE>Pbn’a</span>’
2885(#2) <span class=SpellE>wR</span>= 16.4%, 3) <span class=SpellE>Pb’n’a</span>
2886(#3) <span class=SpellE>wR</span>=16.9% and 4) <span class=SpellE>Pbna</span>
2887(#8) <span class=SpellE>wR</span>=19.4%. Clearly, #8 is poorest and #4 is best
2888in terms of residuals. The pattern for the higher d-spacing frame shows the fit</p>
2889
2890<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2891 id="Picture_x0020_68" o:spid="_x0000_i1030" type="#_x0000_t75" style='width:5in;
2892 height:319.5pt;visibility:visible;mso-wrap-style:square'>
2893 <v:imagedata src="Magnetic-V_files/image071.png" o:title=""/>
2894</v:shape><![endif]--><![if !vml]><img border=0 width=480 height=426
2895src="Magnetic-V_files/image119.gif" v:shapes="Picture_x0020_68"><![endif]></span></p>
2896
2897<p class=MsoNormal>The principal problem seems to be peak positions; the
2898magnitudes seem ok which indicates that the magnetic structure is correct.</p>
2899
2900<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2901 id="Picture_x0020_69" o:spid="_x0000_i1029" type="#_x0000_t75" style='width:5in;
2902 height:94.5pt;visibility:visible;mso-wrap-style:square'>
2903 <v:imagedata src="Magnetic-V_files/image073.png" o:title=""/>
2904</v:shape><![endif]--><![if !vml]><img border=0 width=480 height=126
2905src="Magnetic-V_files/image120.gif" v:shapes="Picture_x0020_69"><![endif]></span></p>
2906
2907<p class=MsoNormal>Looking at the magnetic moment components, it appears that <span
2908class=SpellE>Mx</span> could be zero for all atoms. Let’s try this; set all <span
2909class=SpellE><b style='mso-bidi-font-weight:normal'><span style='font-family:
2910"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
2911minor-latin;mso-bidi-theme-font:minor-latin'>Mx</span></b></span><b
2912style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2913mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2914minor-latin'> = 0</span></b>. Now we have to add holds on these in Constraints
2915to keep them at zero (and avoid possible least-squares singularities). Go to <b
2916style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2917mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2918minor-latin'>Constraints</span></b> and do <b style='mso-bidi-font-weight:normal'><span
2919style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2920mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Edit Constr<span
2921class=GramE>./</span>Add hold</span></b>; a popup will appear</p>
2922
2923<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2924 id="Picture_x0020_70" o:spid="_x0000_i1028" type="#_x0000_t75" style='width:7in;
2925 height:252.75pt;visibility:visible;mso-wrap-style:square'>
2926 <v:imagedata src="Magnetic-V_files/image075.png" o:title=""/>
2927</v:shape><![endif]--><![if !vml]><img border=0 width=672 height=337
2928src="Magnetic-V_files/image121.gif" v:shapes="Picture_x0020_70"><![endif]></span></p>
2929
2930<p class=MsoNormal>Use <span class=SpellE><b style='mso-bidi-font-weight:normal'><span
2931style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2932mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Mx</span></b></span>
2933for the filter and select all that shows (it doesn’t matter that one is fixed
2934by symmetry). The Constraints list will show the holds at the bottom</p>
2935
2936<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2937 id="Picture_x0020_49" o:spid="_x0000_i1027" type="#_x0000_t75" style='width:440.25pt;
2938 height:476.25pt;visibility:visible;mso-wrap-style:square'>
2939 <v:imagedata src="Magnetic-V_files/image077.png" o:title=""/>
2940</v:shape><![endif]--><![if !vml]><img border=0 width=587 height=635
2941src="Magnetic-V_files/image122.gif" v:shapes="Picture_x0020_49"><![endif]></span></p>
2942
2943<p class=MsoNormal>Do <b style='mso-bidi-font-weight:normal'><span
2944style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2945mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Calculate/Refine</span></b>
2946until convergence (<span class=SpellE>wR</span>=15.8%); it is essentially
2947unchanged showing that <span class=SpellE>Mx</span>=0 is a valid assumption. In
2948addition it appears that <span class=SpellE>Mz</span>=0 for the 1<sup>st</sup> <span
2949class=SpellE>Mn</span> atom. Set <span class=SpellE><b style='mso-bidi-font-weight:
2950normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2951minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Mz</span></b></span><b
2952style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2953mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2954minor-latin'>=0</span></b> for it and add the appropriate hold for it to the
2955constraints list. Finally we can refine the remaining atom parameters; set <b
2956style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2957mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2958minor-latin'>U</span></b> for all atoms and <b style='mso-bidi-font-weight:
2959normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2960minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>XU</span></b>
2961for the O-atom in the chemical cell, and <b style='mso-bidi-font-weight:normal'><span
2962style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2963mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>UM</span></b>
2964for all <span class=SpellE>Mn</span> atoms in the magnetic cell. Whatever
2965constraints are needed to tie these together have already been entered in the
2966Constraints list. Do <b style='mso-bidi-font-weight:normal'><span
2967style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2968mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Calculate/Refine</span></b>
2969until convergence (<span class=SpellE>wR</span>=15.9%); the residual is
2970essentially unchanged. These parameters were already well determined from the
297160K data. We still see peak position errors especially for the magnetic peaks
2972at high d-spacing. This probably arises from a bit of magnetically induced
2973strain on the lattice. We can explore this by refining the <span class=SpellE>Dij</span>
2974coefficients for the magnetic phase. Go to the <b style='mso-bidi-font-weight:
2975normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2976minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Data</span></b>
2977tab for the magnetic phase</p>
2978
2979<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2980 id="Picture_x0020_72" o:spid="_x0000_i1026" type="#_x0000_t75" style='width:445.5pt;
2981 height:335.25pt;visibility:visible;mso-wrap-style:square'>
2982 <v:imagedata src="Magnetic-V_files/image079.png" o:title=""/>
2983</v:shape><![endif]--><![if !vml]><img border=0 width=594 height=447
2984src="Magnetic-V_files/image123.gif" v:shapes="Picture_x0020_72"><![endif]></span><br>
2985<span class=GramE>and</span> set the refine boxes for <b style='mso-bidi-font-weight:
2986normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2987minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>D11
2988D22</span></b> &amp; <b style='mso-bidi-font-weight:normal'><span
2989style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2990mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>D33</span></b>
2991for both histograms. (<span class=GramE>do</span> not be tempted to do the same
2992for the chemical phase – that will result in a singular matrix error because of
2993the coupling with the lattice parameters). Do <b style='mso-bidi-font-weight:
2994normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2995minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Calculate/Refine</span></b>
2996until convergence; my <span class=SpellE>wR</span>=15.2% is significantly
2997better showing that magnetic strain is a possibility. Since D11 &amp; D33 are
2998&lt; than D22, they could be reset to zero &amp; not refined. In that case <span
2999class=SpellE>wR</span>=15.2% again indicating that all the magnetic strain is
3000along the b-axis (the one that was doubled). This analysis is not strictly
3001correct because it does not allow the chemical cell to show the magnetic
3002strain. To do this one has to describe the chemical structure in the doubled
3003magnetic cell with the space group <span class=SpellE>Pbna</span> (probably
3004doubling or more the number of atom positions and having a very unstable
3005refinement to deal with). Next we examine our result.</p>
3006
3007<p class=MsoNormal>Go to the <b style='mso-bidi-font-weight:normal'><span
3008style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
3009mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Draw Atoms</span></b>
3010tab for the magnetic phase. Then select all the atoms and do <span class=GramE><b
3011style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3012mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3013minor-latin'>Edit</span></b></span><b style='mso-bidi-font-weight:normal'><span
3014style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
3015mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'> Figure/Fill
3016unit cell</span></b>. The structure will be redrawn showing the complex
3017magnetic structure.</p>
3018
3019<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
3020 id="Picture_x0020_73" o:spid="_x0000_i1025" type="#_x0000_t75" style='width:361.5pt;
3021 height:321pt;visibility:visible;mso-wrap-style:square'>
3022 <v:imagedata src="Magnetic-V_files/image081.png" o:title=""/>
3023</v:shape><![endif]--><![if !vml]><img border=0 width=482 height=428
3024src="Magnetic-V_files/image124.gif" v:shapes="Picture_x0020_73"><![endif]></span></p>
3025
3026<p class=MsoNormal>I’ve colored the tetrahedral <span class=SpellE>Mn</span>
3027atoms as orange to distinguish them from the octahedral ones; you can do that
3028by selecting <b style='mso-bidi-font-weight:normal'><span style='font-family:
3029"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
3030minor-latin;mso-bidi-theme-font:minor-latin'>Mn1_0</span></b> from the <b
3031style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3032mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3033minor-latin'>Name</span></b> column (double click the heading and select from
3034the popup). Then do <b style='mso-bidi-font-weight:normal'><span
3035style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
3036mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Edit
3037Figure/Atom color</span></b>; select the color from the palette. The
3038tetrahedral ones are ordered aligned <span class=SpellE>ferromagnetically</span>
3039along the doubled b-axis while the rest are in two intersecting ferromagnetic
3040layers to give an overall antiferromagnetic structure. This arrangement is
3041essentially that of Jensen &amp; Nielsen but with a properly selected magnetic
3042space group, <span class=SpellE>Pb’na</span>’, as a subgroup of I4<sub>1</sub>/<span
3043class=SpellE>amd</span>, and associated set of unique magnetic <span
3044class=SpellE>Mn</span> atoms. This completes this tutorial, you can save the
3045project if you wish.</p>
3046
3047</div>
3048
3049</body>
3050
3051</html>
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