source: Tutorials/Magnetic-II/Magnetic-II.htm @ 3640

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412  <w:LsdException Locked="false" Priority="63" Name="Medium Shading 1 Accent 1"/>
413  <w:LsdException Locked="false" Priority="64" Name="Medium Shading 2 Accent 1"/>
414  <w:LsdException Locked="false" Priority="65" Name="Medium List 1 Accent 1"/>
415  <w:LsdException Locked="false" SemiHidden="true" Name="Revision"/>
416  <w:LsdException Locked="false" Priority="34" QFormat="true"
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419  <w:LsdException Locked="false" Priority="30" QFormat="true"
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423  <w:LsdException Locked="false" Priority="68" Name="Medium Grid 2 Accent 1"/>
424  <w:LsdException Locked="false" Priority="69" Name="Medium Grid 3 Accent 1"/>
425  <w:LsdException Locked="false" Priority="70" Name="Dark List Accent 1"/>
426  <w:LsdException Locked="false" Priority="71" Name="Colorful Shading Accent 1"/>
427  <w:LsdException Locked="false" Priority="72" Name="Colorful List Accent 1"/>
428  <w:LsdException Locked="false" Priority="73" Name="Colorful Grid Accent 1"/>
429  <w:LsdException Locked="false" Priority="60" Name="Light Shading Accent 2"/>
430  <w:LsdException Locked="false" Priority="61" Name="Light List Accent 2"/>
431  <w:LsdException Locked="false" Priority="62" Name="Light Grid Accent 2"/>
432  <w:LsdException Locked="false" Priority="63" Name="Medium Shading 1 Accent 2"/>
433  <w:LsdException Locked="false" Priority="64" Name="Medium Shading 2 Accent 2"/>
434  <w:LsdException Locked="false" Priority="65" Name="Medium List 1 Accent 2"/>
435  <w:LsdException Locked="false" Priority="66" Name="Medium List 2 Accent 2"/>
436  <w:LsdException Locked="false" Priority="67" Name="Medium Grid 1 Accent 2"/>
437  <w:LsdException Locked="false" Priority="68" Name="Medium Grid 2 Accent 2"/>
438  <w:LsdException Locked="false" Priority="69" Name="Medium Grid 3 Accent 2"/>
439  <w:LsdException Locked="false" Priority="70" Name="Dark List Accent 2"/>
440  <w:LsdException Locked="false" Priority="71" Name="Colorful Shading Accent 2"/>
441  <w:LsdException Locked="false" Priority="72" Name="Colorful List Accent 2"/>
442  <w:LsdException Locked="false" Priority="73" Name="Colorful Grid Accent 2"/>
443  <w:LsdException Locked="false" Priority="60" Name="Light Shading Accent 3"/>
444  <w:LsdException Locked="false" Priority="61" Name="Light List Accent 3"/>
445  <w:LsdException Locked="false" Priority="62" Name="Light Grid Accent 3"/>
446  <w:LsdException Locked="false" Priority="63" Name="Medium Shading 1 Accent 3"/>
447  <w:LsdException Locked="false" Priority="64" Name="Medium Shading 2 Accent 3"/>
448  <w:LsdException Locked="false" Priority="65" Name="Medium List 1 Accent 3"/>
449  <w:LsdException Locked="false" Priority="66" Name="Medium List 2 Accent 3"/>
450  <w:LsdException Locked="false" Priority="67" Name="Medium Grid 1 Accent 3"/>
451  <w:LsdException Locked="false" Priority="68" Name="Medium Grid 2 Accent 3"/>
452  <w:LsdException Locked="false" Priority="69" Name="Medium Grid 3 Accent 3"/>
453  <w:LsdException Locked="false" Priority="70" Name="Dark List Accent 3"/>
454  <w:LsdException Locked="false" Priority="71" Name="Colorful Shading Accent 3"/>
455  <w:LsdException Locked="false" Priority="72" Name="Colorful List Accent 3"/>
456  <w:LsdException Locked="false" Priority="73" Name="Colorful Grid Accent 3"/>
457  <w:LsdException Locked="false" Priority="60" Name="Light Shading Accent 4"/>
458  <w:LsdException Locked="false" Priority="61" Name="Light List Accent 4"/>
459  <w:LsdException Locked="false" Priority="62" Name="Light Grid Accent 4"/>
460  <w:LsdException Locked="false" Priority="63" Name="Medium Shading 1 Accent 4"/>
461  <w:LsdException Locked="false" Priority="64" Name="Medium Shading 2 Accent 4"/>
462  <w:LsdException Locked="false" Priority="65" Name="Medium List 1 Accent 4"/>
463  <w:LsdException Locked="false" Priority="66" Name="Medium List 2 Accent 4"/>
464  <w:LsdException Locked="false" Priority="67" Name="Medium Grid 1 Accent 4"/>
465  <w:LsdException Locked="false" Priority="68" Name="Medium Grid 2 Accent 4"/>
466  <w:LsdException Locked="false" Priority="69" Name="Medium Grid 3 Accent 4"/>
467  <w:LsdException Locked="false" Priority="70" Name="Dark List Accent 4"/>
468  <w:LsdException Locked="false" Priority="71" Name="Colorful Shading Accent 4"/>
469  <w:LsdException Locked="false" Priority="72" Name="Colorful List Accent 4"/>
470  <w:LsdException Locked="false" Priority="73" Name="Colorful Grid Accent 4"/>
471  <w:LsdException Locked="false" Priority="60" Name="Light Shading Accent 5"/>
472  <w:LsdException Locked="false" Priority="61" Name="Light List Accent 5"/>
473  <w:LsdException Locked="false" Priority="62" Name="Light Grid Accent 5"/>
474  <w:LsdException Locked="false" Priority="63" Name="Medium Shading 1 Accent 5"/>
475  <w:LsdException Locked="false" Priority="64" Name="Medium Shading 2 Accent 5"/>
476  <w:LsdException Locked="false" Priority="65" Name="Medium List 1 Accent 5"/>
477  <w:LsdException Locked="false" Priority="66" Name="Medium List 2 Accent 5"/>
478  <w:LsdException Locked="false" Priority="67" Name="Medium Grid 1 Accent 5"/>
479  <w:LsdException Locked="false" Priority="68" Name="Medium Grid 2 Accent 5"/>
480  <w:LsdException Locked="false" Priority="69" Name="Medium Grid 3 Accent 5"/>
481  <w:LsdException Locked="false" Priority="70" Name="Dark List Accent 5"/>
482  <w:LsdException Locked="false" Priority="71" Name="Colorful Shading Accent 5"/>
483  <w:LsdException Locked="false" Priority="72" Name="Colorful List Accent 5"/>
484  <w:LsdException Locked="false" Priority="73" Name="Colorful Grid Accent 5"/>
485  <w:LsdException Locked="false" Priority="60" Name="Light Shading Accent 6"/>
486  <w:LsdException Locked="false" Priority="61" Name="Light List Accent 6"/>
487  <w:LsdException Locked="false" Priority="62" Name="Light Grid Accent 6"/>
488  <w:LsdException Locked="false" Priority="63" Name="Medium Shading 1 Accent 6"/>
489  <w:LsdException Locked="false" Priority="64" Name="Medium Shading 2 Accent 6"/>
490  <w:LsdException Locked="false" Priority="65" Name="Medium List 1 Accent 6"/>
491  <w:LsdException Locked="false" Priority="66" Name="Medium List 2 Accent 6"/>
492  <w:LsdException Locked="false" Priority="67" Name="Medium Grid 1 Accent 6"/>
493  <w:LsdException Locked="false" Priority="68" Name="Medium Grid 2 Accent 6"/>
494  <w:LsdException Locked="false" Priority="69" Name="Medium Grid 3 Accent 6"/>
495  <w:LsdException Locked="false" Priority="70" Name="Dark List Accent 6"/>
496  <w:LsdException Locked="false" Priority="71" Name="Colorful Shading Accent 6"/>
497  <w:LsdException Locked="false" Priority="72" Name="Colorful List Accent 6"/>
498  <w:LsdException Locked="false" Priority="73" Name="Colorful Grid Accent 6"/>
499  <w:LsdException Locked="false" Priority="19" QFormat="true"
500   Name="Subtle Emphasis"/>
501  <w:LsdException Locked="false" Priority="21" QFormat="true"
502   Name="Intense Emphasis"/>
503  <w:LsdException Locked="false" Priority="31" QFormat="true"
504   Name="Subtle Reference"/>
505  <w:LsdException Locked="false" Priority="32" QFormat="true"
506   Name="Intense Reference"/>
507  <w:LsdException Locked="false" Priority="33" QFormat="true" Name="Book Title"/>
508  <w:LsdException Locked="false" Priority="37" SemiHidden="true"
509   UnhideWhenUsed="true" Name="Bibliography"/>
510  <w:LsdException Locked="false" Priority="39" SemiHidden="true"
511   UnhideWhenUsed="true" QFormat="true" Name="TOC Heading"/>
512  <w:LsdException Locked="false" Priority="41" Name="Plain Table 1"/>
513  <w:LsdException Locked="false" Priority="42" Name="Plain Table 2"/>
514  <w:LsdException Locked="false" Priority="43" Name="Plain Table 3"/>
515  <w:LsdException Locked="false" Priority="44" Name="Plain Table 4"/>
516  <w:LsdException Locked="false" Priority="45" Name="Plain Table 5"/>
517  <w:LsdException Locked="false" Priority="40" Name="Grid Table Light"/>
518  <w:LsdException Locked="false" Priority="46" Name="Grid Table 1 Light"/>
519  <w:LsdException Locked="false" Priority="47" Name="Grid Table 2"/>
520  <w:LsdException Locked="false" Priority="48" Name="Grid Table 3"/>
521  <w:LsdException Locked="false" Priority="49" Name="Grid Table 4"/>
522  <w:LsdException Locked="false" Priority="50" Name="Grid Table 5 Dark"/>
523  <w:LsdException Locked="false" Priority="51" Name="Grid Table 6 Colorful"/>
524  <w:LsdException Locked="false" Priority="52" Name="Grid Table 7 Colorful"/>
525  <w:LsdException Locked="false" Priority="46"
526   Name="Grid Table 1 Light Accent 1"/>
527  <w:LsdException Locked="false" Priority="47" Name="Grid Table 2 Accent 1"/>
528  <w:LsdException Locked="false" Priority="48" Name="Grid Table 3 Accent 1"/>
529  <w:LsdException Locked="false" Priority="49" Name="Grid Table 4 Accent 1"/>
530  <w:LsdException Locked="false" Priority="50" Name="Grid Table 5 Dark Accent 1"/>
531  <w:LsdException Locked="false" Priority="51"
532   Name="Grid Table 6 Colorful Accent 1"/>
533  <w:LsdException Locked="false" Priority="52"
534   Name="Grid Table 7 Colorful Accent 1"/>
535  <w:LsdException Locked="false" Priority="46"
536   Name="Grid Table 1 Light Accent 2"/>
537  <w:LsdException Locked="false" Priority="47" Name="Grid Table 2 Accent 2"/>
538  <w:LsdException Locked="false" Priority="48" Name="Grid Table 3 Accent 2"/>
539  <w:LsdException Locked="false" Priority="49" Name="Grid Table 4 Accent 2"/>
540  <w:LsdException Locked="false" Priority="50" Name="Grid Table 5 Dark Accent 2"/>
541  <w:LsdException Locked="false" Priority="51"
542   Name="Grid Table 6 Colorful Accent 2"/>
543  <w:LsdException Locked="false" Priority="52"
544   Name="Grid Table 7 Colorful Accent 2"/>
545  <w:LsdException Locked="false" Priority="46"
546   Name="Grid Table 1 Light Accent 3"/>
547  <w:LsdException Locked="false" Priority="47" Name="Grid Table 2 Accent 3"/>
548  <w:LsdException Locked="false" Priority="48" Name="Grid Table 3 Accent 3"/>
549  <w:LsdException Locked="false" Priority="49" Name="Grid Table 4 Accent 3"/>
550  <w:LsdException Locked="false" Priority="50" Name="Grid Table 5 Dark Accent 3"/>
551  <w:LsdException Locked="false" Priority="51"
552   Name="Grid Table 6 Colorful Accent 3"/>
553  <w:LsdException Locked="false" Priority="52"
554   Name="Grid Table 7 Colorful Accent 3"/>
555  <w:LsdException Locked="false" Priority="46"
556   Name="Grid Table 1 Light Accent 4"/>
557  <w:LsdException Locked="false" Priority="47" Name="Grid Table 2 Accent 4"/>
558  <w:LsdException Locked="false" Priority="48" Name="Grid Table 3 Accent 4"/>
559  <w:LsdException Locked="false" Priority="49" Name="Grid Table 4 Accent 4"/>
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562   Name="Grid Table 6 Colorful Accent 4"/>
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565  <w:LsdException Locked="false" Priority="46"
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567  <w:LsdException Locked="false" Priority="47" Name="Grid Table 2 Accent 5"/>
568  <w:LsdException Locked="false" Priority="48" Name="Grid Table 3 Accent 5"/>
569  <w:LsdException Locked="false" Priority="49" Name="Grid Table 4 Accent 5"/>
570  <w:LsdException Locked="false" Priority="50" Name="Grid Table 5 Dark Accent 5"/>
571  <w:LsdException Locked="false" Priority="51"
572   Name="Grid Table 6 Colorful Accent 5"/>
573  <w:LsdException Locked="false" Priority="52"
574   Name="Grid Table 7 Colorful Accent 5"/>
575  <w:LsdException Locked="false" Priority="46"
576   Name="Grid Table 1 Light Accent 6"/>
577  <w:LsdException Locked="false" Priority="47" Name="Grid Table 2 Accent 6"/>
578  <w:LsdException Locked="false" Priority="48" Name="Grid Table 3 Accent 6"/>
579  <w:LsdException Locked="false" Priority="49" Name="Grid Table 4 Accent 6"/>
580  <w:LsdException Locked="false" Priority="50" Name="Grid Table 5 Dark Accent 6"/>
581  <w:LsdException Locked="false" Priority="51"
582   Name="Grid Table 6 Colorful Accent 6"/>
583  <w:LsdException Locked="false" Priority="52"
584   Name="Grid Table 7 Colorful Accent 6"/>
585  <w:LsdException Locked="false" Priority="46" Name="List Table 1 Light"/>
586  <w:LsdException Locked="false" Priority="47" Name="List Table 2"/>
587  <w:LsdException Locked="false" Priority="48" Name="List Table 3"/>
588  <w:LsdException Locked="false" Priority="49" Name="List Table 4"/>
589  <w:LsdException Locked="false" Priority="50" Name="List Table 5 Dark"/>
590  <w:LsdException Locked="false" Priority="51" Name="List Table 6 Colorful"/>
591  <w:LsdException Locked="false" Priority="52" Name="List Table 7 Colorful"/>
592  <w:LsdException Locked="false" Priority="46"
593   Name="List Table 1 Light Accent 1"/>
594  <w:LsdException Locked="false" Priority="47" Name="List Table 2 Accent 1"/>
595  <w:LsdException Locked="false" Priority="48" Name="List Table 3 Accent 1"/>
596  <w:LsdException Locked="false" Priority="49" Name="List Table 4 Accent 1"/>
597  <w:LsdException Locked="false" Priority="50" Name="List Table 5 Dark Accent 1"/>
598  <w:LsdException Locked="false" Priority="51"
599   Name="List Table 6 Colorful Accent 1"/>
600  <w:LsdException Locked="false" Priority="52"
601   Name="List Table 7 Colorful Accent 1"/>
602  <w:LsdException Locked="false" Priority="46"
603   Name="List Table 1 Light Accent 2"/>
604  <w:LsdException Locked="false" Priority="47" Name="List Table 2 Accent 2"/>
605  <w:LsdException Locked="false" Priority="48" Name="List Table 3 Accent 2"/>
606  <w:LsdException Locked="false" Priority="49" Name="List Table 4 Accent 2"/>
607  <w:LsdException Locked="false" Priority="50" Name="List Table 5 Dark Accent 2"/>
608  <w:LsdException Locked="false" Priority="51"
609   Name="List Table 6 Colorful Accent 2"/>
610  <w:LsdException Locked="false" Priority="52"
611   Name="List Table 7 Colorful Accent 2"/>
612  <w:LsdException Locked="false" Priority="46"
613   Name="List Table 1 Light Accent 3"/>
614  <w:LsdException Locked="false" Priority="47" Name="List Table 2 Accent 3"/>
615  <w:LsdException Locked="false" Priority="48" Name="List Table 3 Accent 3"/>
616  <w:LsdException Locked="false" Priority="49" Name="List Table 4 Accent 3"/>
617  <w:LsdException Locked="false" Priority="50" Name="List Table 5 Dark Accent 3"/>
618  <w:LsdException Locked="false" Priority="51"
619   Name="List Table 6 Colorful Accent 3"/>
620  <w:LsdException Locked="false" Priority="52"
621   Name="List Table 7 Colorful Accent 3"/>
622  <w:LsdException Locked="false" Priority="46"
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624  <w:LsdException Locked="false" Priority="47" Name="List Table 2 Accent 4"/>
625  <w:LsdException Locked="false" Priority="48" Name="List Table 3 Accent 4"/>
626  <w:LsdException Locked="false" Priority="49" Name="List Table 4 Accent 4"/>
627  <w:LsdException Locked="false" Priority="50" Name="List Table 5 Dark Accent 4"/>
628  <w:LsdException Locked="false" Priority="51"
629   Name="List Table 6 Colorful Accent 4"/>
630  <w:LsdException Locked="false" Priority="52"
631   Name="List Table 7 Colorful Accent 4"/>
632  <w:LsdException Locked="false" Priority="46"
633   Name="List Table 1 Light Accent 5"/>
634  <w:LsdException Locked="false" Priority="47" Name="List Table 2 Accent 5"/>
635  <w:LsdException Locked="false" Priority="48" Name="List Table 3 Accent 5"/>
636  <w:LsdException Locked="false" Priority="49" Name="List Table 4 Accent 5"/>
637  <w:LsdException Locked="false" Priority="50" Name="List Table 5 Dark Accent 5"/>
638  <w:LsdException Locked="false" Priority="51"
639   Name="List Table 6 Colorful Accent 5"/>
640  <w:LsdException Locked="false" Priority="52"
641   Name="List Table 7 Colorful Accent 5"/>
642  <w:LsdException Locked="false" Priority="46"
643   Name="List Table 1 Light Accent 6"/>
644  <w:LsdException Locked="false" Priority="47" Name="List Table 2 Accent 6"/>
645  <w:LsdException Locked="false" Priority="48" Name="List Table 3 Accent 6"/>
646  <w:LsdException Locked="false" Priority="49" Name="List Table 4 Accent 6"/>
647  <w:LsdException Locked="false" Priority="50" Name="List Table 5 Dark Accent 6"/>
648  <w:LsdException Locked="false" Priority="51"
649   Name="List Table 6 Colorful Accent 6"/>
650  <w:LsdException Locked="false" Priority="52"
651   Name="List Table 7 Colorful Accent 6"/>
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783        mso-style-priority:99;
784        color:#954F72;
785        mso-themecolor:followedhyperlink;
786        text-decoration:underline;
787        text-underline:single;}
788p.MsoListParagraph, li.MsoListParagraph, div.MsoListParagraph
789        {mso-style-priority:34;
790        mso-style-unhide:no;
791        mso-style-qformat:yes;
792        margin-top:0in;
793        margin-right:0in;
794        margin-bottom:0in;
795        margin-left:.5in;
796        margin-bottom:.0001pt;
797        mso-add-space:auto;
798        mso-pagination:widow-orphan;
799        font-size:12.0pt;
800        font-family:"Times New Roman",serif;
801        mso-fareast-font-family:"Times New Roman";
802        mso-fareast-theme-font:minor-fareast;}
803p.MsoListParagraphCxSpFirst, li.MsoListParagraphCxSpFirst, div.MsoListParagraphCxSpFirst
804        {mso-style-priority:34;
805        mso-style-unhide:no;
806        mso-style-qformat:yes;
807        mso-style-type:export-only;
808        margin-top:0in;
809        margin-right:0in;
810        margin-bottom:0in;
811        margin-left:.5in;
812        margin-bottom:.0001pt;
813        mso-add-space:auto;
814        mso-pagination:widow-orphan;
815        font-size:12.0pt;
816        font-family:"Times New Roman",serif;
817        mso-fareast-font-family:"Times New Roman";
818        mso-fareast-theme-font:minor-fareast;}
819p.MsoListParagraphCxSpMiddle, li.MsoListParagraphCxSpMiddle, div.MsoListParagraphCxSpMiddle
820        {mso-style-priority:34;
821        mso-style-unhide:no;
822        mso-style-qformat:yes;
823        mso-style-type:export-only;
824        margin-top:0in;
825        margin-right:0in;
826        margin-bottom:0in;
827        margin-left:.5in;
828        margin-bottom:.0001pt;
829        mso-add-space:auto;
830        mso-pagination:widow-orphan;
831        font-size:12.0pt;
832        font-family:"Times New Roman",serif;
833        mso-fareast-font-family:"Times New Roman";
834        mso-fareast-theme-font:minor-fareast;}
835p.MsoListParagraphCxSpLast, li.MsoListParagraphCxSpLast, div.MsoListParagraphCxSpLast
836        {mso-style-priority:34;
837        mso-style-unhide:no;
838        mso-style-qformat:yes;
839        mso-style-type:export-only;
840        margin-top:0in;
841        margin-right:0in;
842        margin-bottom:0in;
843        margin-left:.5in;
844        margin-bottom:.0001pt;
845        mso-add-space:auto;
846        mso-pagination:widow-orphan;
847        font-size:12.0pt;
848        font-family:"Times New Roman",serif;
849        mso-fareast-font-family:"Times New Roman";
850        mso-fareast-theme-font:minor-fareast;}
851span.Heading1Char
852        {mso-style-name:"Heading 1 Char";
853        mso-style-priority:9;
854        mso-style-unhide:no;
855        mso-style-locked:yes;
856        mso-style-link:"Heading 1";
857        mso-ansi-font-size:24.0pt;
858        mso-bidi-font-size:24.0pt;
859        font-family:"Times New Roman",serif;
860        mso-ascii-font-family:"Times New Roman";
861        mso-fareast-font-family:"Times New Roman";
862        mso-fareast-theme-font:minor-fareast;
863        mso-hansi-font-family:"Times New Roman";
864        mso-bidi-font-family:"Times New Roman";
865        mso-font-kerning:18.0pt;
866        font-weight:bold;}
867span.Heading2Char
868        {mso-style-name:"Heading 2 Char";
869        mso-style-priority:9;
870        mso-style-unhide:no;
871        mso-style-locked:yes;
872        mso-style-link:"Heading 2";
873        mso-ansi-font-size:18.0pt;
874        mso-bidi-font-size:18.0pt;
875        font-family:"Times New Roman",serif;
876        mso-ascii-font-family:"Times New Roman";
877        mso-fareast-font-family:"Times New Roman";
878        mso-fareast-theme-font:minor-fareast;
879        mso-hansi-font-family:"Times New Roman";
880        mso-bidi-font-family:"Times New Roman";
881        font-weight:bold;}
882span.Heading3Char
883        {mso-style-name:"Heading 3 Char";
884        mso-style-noshow:yes;
885        mso-style-priority:9;
886        mso-style-unhide:no;
887        mso-style-locked:yes;
888        mso-style-link:"Heading 3";
889        mso-ansi-font-size:12.0pt;
890        mso-bidi-font-size:12.0pt;
891        font-family:"Calibri Light",sans-serif;
892        mso-ascii-font-family:"Calibri Light";
893        mso-ascii-theme-font:major-latin;
894        mso-fareast-font-family:"Times New Roman";
895        mso-fareast-theme-font:major-fareast;
896        mso-hansi-font-family:"Calibri Light";
897        mso-hansi-theme-font:major-latin;
898        mso-bidi-font-family:"Times New Roman";
899        mso-bidi-theme-font:major-bidi;
900        color:#1F4D78;
901        mso-themecolor:accent1;
902        mso-themeshade:127;}
903span.Heading5Char
904        {mso-style-name:"Heading 5 Char";
905        mso-style-noshow:yes;
906        mso-style-priority:9;
907        mso-style-unhide:no;
908        mso-style-locked:yes;
909        mso-style-link:"Heading 5";
910        mso-ansi-font-size:12.0pt;
911        mso-bidi-font-size:12.0pt;
912        font-family:"Calibri Light",sans-serif;
913        mso-ascii-font-family:"Calibri Light";
914        mso-ascii-theme-font:major-latin;
915        mso-fareast-font-family:"Times New Roman";
916        mso-fareast-theme-font:major-fareast;
917        mso-hansi-font-family:"Calibri Light";
918        mso-hansi-theme-font:major-latin;
919        mso-bidi-font-family:"Times New Roman";
920        mso-bidi-theme-font:major-bidi;
921        color:#2E74B5;
922        mso-themecolor:accent1;
923        mso-themeshade:191;}
924p.msonormal0, li.msonormal0, div.msonormal0
925        {mso-style-name:msonormal;
926        mso-style-unhide:no;
927        mso-margin-top-alt:auto;
928        margin-right:0in;
929        mso-margin-bottom-alt:auto;
930        margin-left:0in;
931        mso-pagination:widow-orphan;
932        font-size:12.0pt;
933        font-family:"Times New Roman",serif;
934        mso-fareast-font-family:"Times New Roman";
935        mso-fareast-theme-font:minor-fareast;}
936span.SpellE
937        {mso-style-name:"";
938        mso-spl-e:yes;}
939span.GramE
940        {mso-style-name:"";
941        mso-gram-e:yes;}
942.MsoChpDefault
943        {mso-style-type:export-only;
944        mso-default-props:yes;
945        font-size:10.0pt;
946        mso-ansi-font-size:10.0pt;
947        mso-bidi-font-size:10.0pt;
948        font-family:"Calibri",sans-serif;
949        mso-ascii-font-family:Calibri;
950        mso-ascii-theme-font:minor-latin;
951        mso-fareast-font-family:Calibri;
952        mso-fareast-theme-font:minor-latin;
953        mso-hansi-font-family:Calibri;
954        mso-hansi-theme-font:minor-latin;
955        mso-bidi-font-family:"Times New Roman";
956        mso-bidi-theme-font:minor-bidi;}
957@page WordSection1
958        {size:8.5in 11.0in;
959        margin:1.0in 1.0in 1.0in 1.0in;
960        mso-header-margin:.5in;
961        mso-footer-margin:.5in;
962        mso-paper-source:0;}
963div.WordSection1
964        {page:WordSection1;}
965 /* List Definitions */
966 @list l0
967        {mso-list-id:202911215;
968        mso-list-type:hybrid;
969        mso-list-template-ids:-373133466 -1909277668 67698713 67698715 67698703 67698713 67698715 67698703 67698713 67698715;}
970@list l0:level1
971        {mso-level-tab-stop:none;
972        mso-level-number-position:left;
973        margin-left:.25in;
974        text-indent:-.25in;}
975@list l0:level2
976        {mso-level-number-format:alpha-lower;
977        mso-level-tab-stop:none;
978        mso-level-number-position:left;
979        margin-left:.75in;
980        text-indent:-.25in;}
981@list l0:level3
982        {mso-level-number-format:roman-lower;
983        mso-level-tab-stop:none;
984        mso-level-number-position:right;
985        margin-left:1.25in;
986        text-indent:-9.0pt;}
987@list l0:level4
988        {mso-level-tab-stop:none;
989        mso-level-number-position:left;
990        margin-left:1.75in;
991        text-indent:-.25in;}
992@list l0:level5
993        {mso-level-number-format:alpha-lower;
994        mso-level-tab-stop:none;
995        mso-level-number-position:left;
996        margin-left:2.25in;
997        text-indent:-.25in;}
998@list l0:level6
999        {mso-level-number-format:roman-lower;
1000        mso-level-tab-stop:none;
1001        mso-level-number-position:right;
1002        margin-left:2.75in;
1003        text-indent:-9.0pt;}
1004@list l0:level7
1005        {mso-level-tab-stop:none;
1006        mso-level-number-position:left;
1007        margin-left:3.25in;
1008        text-indent:-.25in;}
1009@list l0:level8
1010        {mso-level-number-format:alpha-lower;
1011        mso-level-tab-stop:none;
1012        mso-level-number-position:left;
1013        margin-left:3.75in;
1014        text-indent:-.25in;}
1015@list l0:level9
1016        {mso-level-number-format:roman-lower;
1017        mso-level-tab-stop:none;
1018        mso-level-number-position:right;
1019        margin-left:4.25in;
1020        text-indent:-9.0pt;}
1021@list l1
1022        {mso-list-id:479426291;
1023        mso-list-type:hybrid;
1024        mso-list-template-ids:-161832190 67698703 67698713 67698715 67698703 67698713 67698715 67698703 67698713 67698715;}
1025@list l1:level1
1026        {mso-level-tab-stop:none;
1027        mso-level-number-position:left;
1028        text-indent:-.25in;}
1029@list l1:level2
1030        {mso-level-number-format:alpha-lower;
1031        mso-level-tab-stop:none;
1032        mso-level-number-position:left;
1033        text-indent:-.25in;}
1034@list l1:level3
1035        {mso-level-number-format:roman-lower;
1036        mso-level-tab-stop:none;
1037        mso-level-number-position:right;
1038        text-indent:-9.0pt;}
1039@list l1:level4
1040        {mso-level-tab-stop:none;
1041        mso-level-number-position:left;
1042        text-indent:-.25in;}
1043@list l1:level5
1044        {mso-level-number-format:alpha-lower;
1045        mso-level-tab-stop:none;
1046        mso-level-number-position:left;
1047        text-indent:-.25in;}
1048@list l1:level6
1049        {mso-level-number-format:roman-lower;
1050        mso-level-tab-stop:none;
1051        mso-level-number-position:right;
1052        text-indent:-9.0pt;}
1053@list l1:level7
1054        {mso-level-tab-stop:none;
1055        mso-level-number-position:left;
1056        text-indent:-.25in;}
1057@list l1:level8
1058        {mso-level-number-format:alpha-lower;
1059        mso-level-tab-stop:none;
1060        mso-level-number-position:left;
1061        text-indent:-.25in;}
1062@list l1:level9
1063        {mso-level-number-format:roman-lower;
1064        mso-level-tab-stop:none;
1065        mso-level-number-position:right;
1066        text-indent:-9.0pt;}
1067@list l2
1068        {mso-list-id:608973138;
1069        mso-list-type:hybrid;
1070        mso-list-template-ids:-1449999034 67698703 67698713 67698715 67698703 67698713 67698715 67698703 67698713 67698715;}
1071@list l2:level1
1072        {mso-level-tab-stop:none;
1073        mso-level-number-position:left;
1074        margin-left:.25in;
1075        text-indent:-.25in;}
1076@list l2:level2
1077        {mso-level-number-format:alpha-lower;
1078        mso-level-tab-stop:none;
1079        mso-level-number-position:left;
1080        margin-left:.75in;
1081        text-indent:-.25in;}
1082@list l2:level3
1083        {mso-level-number-format:roman-lower;
1084        mso-level-tab-stop:none;
1085        mso-level-number-position:right;
1086        margin-left:1.25in;
1087        text-indent:-9.0pt;}
1088@list l2:level4
1089        {mso-level-tab-stop:none;
1090        mso-level-number-position:left;
1091        margin-left:1.75in;
1092        text-indent:-.25in;}
1093@list l2:level5
1094        {mso-level-number-format:alpha-lower;
1095        mso-level-tab-stop:none;
1096        mso-level-number-position:left;
1097        margin-left:2.25in;
1098        text-indent:-.25in;}
1099@list l2:level6
1100        {mso-level-number-format:roman-lower;
1101        mso-level-tab-stop:none;
1102        mso-level-number-position:right;
1103        margin-left:2.75in;
1104        text-indent:-9.0pt;}
1105@list l2:level7
1106        {mso-level-tab-stop:none;
1107        mso-level-number-position:left;
1108        margin-left:3.25in;
1109        text-indent:-.25in;}
1110@list l2:level8
1111        {mso-level-number-format:alpha-lower;
1112        mso-level-tab-stop:none;
1113        mso-level-number-position:left;
1114        margin-left:3.75in;
1115        text-indent:-.25in;}
1116@list l2:level9
1117        {mso-level-number-format:roman-lower;
1118        mso-level-tab-stop:none;
1119        mso-level-number-position:right;
1120        margin-left:4.25in;
1121        text-indent:-9.0pt;}
1122@list l3
1123        {mso-list-id:974749577;
1124        mso-list-type:hybrid;
1125        mso-list-template-ids:-1793575708 67698703 67698713 67698715 67698703 67698713 67698715 67698703 67698713 67698715;}
1126@list l3:level1
1127        {mso-level-tab-stop:none;
1128        mso-level-number-position:left;
1129        margin-left:.75in;
1130        text-indent:-.25in;}
1131@list l3:level2
1132        {mso-level-number-format:alpha-lower;
1133        mso-level-tab-stop:none;
1134        mso-level-number-position:left;
1135        margin-left:1.25in;
1136        text-indent:-.25in;}
1137@list l3:level3
1138        {mso-level-number-format:roman-lower;
1139        mso-level-tab-stop:none;
1140        mso-level-number-position:right;
1141        margin-left:1.75in;
1142        text-indent:-9.0pt;}
1143@list l3:level4
1144        {mso-level-tab-stop:none;
1145        mso-level-number-position:left;
1146        margin-left:2.25in;
1147        text-indent:-.25in;}
1148@list l3:level5
1149        {mso-level-number-format:alpha-lower;
1150        mso-level-tab-stop:none;
1151        mso-level-number-position:left;
1152        margin-left:2.75in;
1153        text-indent:-.25in;}
1154@list l3:level6
1155        {mso-level-number-format:roman-lower;
1156        mso-level-tab-stop:none;
1157        mso-level-number-position:right;
1158        margin-left:3.25in;
1159        text-indent:-9.0pt;}
1160@list l3:level7
1161        {mso-level-tab-stop:none;
1162        mso-level-number-position:left;
1163        margin-left:3.75in;
1164        text-indent:-.25in;}
1165@list l3:level8
1166        {mso-level-number-format:alpha-lower;
1167        mso-level-tab-stop:none;
1168        mso-level-number-position:left;
1169        margin-left:4.25in;
1170        text-indent:-.25in;}
1171@list l3:level9
1172        {mso-level-number-format:roman-lower;
1173        mso-level-tab-stop:none;
1174        mso-level-number-position:right;
1175        margin-left:4.75in;
1176        text-indent:-9.0pt;}
1177@list l4
1178        {mso-list-id:1048064912;
1179        mso-list-type:hybrid;
1180        mso-list-template-ids:114964210 -1909277668 67698713 67698715 67698703 67698713 67698715 67698703 67698713 67698715;}
1181@list l4:level1
1182        {mso-level-tab-stop:none;
1183        mso-level-number-position:left;
1184        text-indent:-.25in;}
1185@list l4:level2
1186        {mso-level-number-format:alpha-lower;
1187        mso-level-tab-stop:none;
1188        mso-level-number-position:left;
1189        text-indent:-.25in;}
1190@list l4:level3
1191        {mso-level-number-format:roman-lower;
1192        mso-level-tab-stop:none;
1193        mso-level-number-position:right;
1194        text-indent:-9.0pt;}
1195@list l4:level4
1196        {mso-level-tab-stop:none;
1197        mso-level-number-position:left;
1198        text-indent:-.25in;}
1199@list l4:level5
1200        {mso-level-number-format:alpha-lower;
1201        mso-level-tab-stop:none;
1202        mso-level-number-position:left;
1203        text-indent:-.25in;}
1204@list l4:level6
1205        {mso-level-number-format:roman-lower;
1206        mso-level-tab-stop:none;
1207        mso-level-number-position:right;
1208        text-indent:-9.0pt;}
1209@list l4:level7
1210        {mso-level-tab-stop:none;
1211        mso-level-number-position:left;
1212        text-indent:-.25in;}
1213@list l4:level8
1214        {mso-level-number-format:alpha-lower;
1215        mso-level-tab-stop:none;
1216        mso-level-number-position:left;
1217        text-indent:-.25in;}
1218@list l4:level9
1219        {mso-level-number-format:roman-lower;
1220        mso-level-tab-stop:none;
1221        mso-level-number-position:right;
1222        text-indent:-9.0pt;}
1223@list l5
1224        {mso-list-id:1907304903;
1225        mso-list-type:hybrid;
1226        mso-list-template-ids:-922946780 -32725316 67698713 67698715 67698703 67698713 67698715 67698703 67698713 67698715;}
1227@list l5:level1
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1229        mso-level-tab-stop:none;
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1305</head>
1306
1307<body lang=EN-US link=blue vlink="#954F72" style='tab-interval:.5in'>
1308
1309<div class=WordSection1>
1310
1311<h1>Magnetic Structures in GSAS-II – II</h1>
1312
1313<h2>Introduction</h2>
1314
1315<p class=MsoNormal>In this tutorials, we continue to show how GSAS-II makes use
1316of the Bilbao crystallographic server (<a href="http://www.cryst.ehu.es/">www.cryst.ehu.es/</a>)
1317<i style='mso-bidi-font-style:normal'>Magnetic Symmetry and Applications</i> routine
1318k-SUBGROUPSMAG (<a href="http://iopscience.iop.org/0953-8984/28/28/286001"><span
1319style='font-size:10.0pt;font-family:"Arial",sans-serif'>Perez-Mato, JM; <span
1320class=SpellE>Gallego</span>, SV; <span class=SpellE>Elcoro</span>, L; <span
1321class=SpellE>Tasci</span>, E and <span class=SpellE>Aroyo</span>, MI, <i>J. of
1322Phys.: <span class=SpellE>Condens</span> Matter</i> (2016), <b>28</b>:28601</span></a>)
1323to determine magnetic crystal structures. If you have not done so already, you
1324may wish to do the Simple Magnetic Structures tutorial first as it contains
1325some background information that will not be covered here as well as the
1326Magnetic Structures-I tutorial. To make this work, your computer must have an
1327internet connection for GSAS-II to access this site. (We will supply the
1328project file that results after k-SUBGROUPSMAG is called in case you lack
1329internet access)</p>
1330
1331<p class=MsoNormal><o:p>&nbsp;</o:p></p>
1332
1333<p class=MsoNormal>In this example, we will determine the magnetic structure
1334for Cr<sub>2</sub>WO<sub>6</sub> from neutron data taken on HB2A at the HIFR
1335Oak Ridge National Laboratory at 4K and &#955;=2.4067Å. The material begins to
1336order <span class=SpellE>antiferromagnetically</span> at ~90K and becomes
1337apparently fully ordered at ~30K. We also have a data set taken with the sample
1338at 150K which can be used to get a refinement of the chemical structure
1339beforehand. The chemical structure is P4<sub>2</sub>/<span class=SpellE>mnm</span>
1340with a=4.58328 Å and c=8.85289 Å. As we will see, in this case the magnetic
1341space group is a subgroup of the parent chemical one but is orthorhombic and
1342not tetragonal like the parent. We will use <span class=SpellE>k_SUBGROUPSMAG</span>
1343to help sort this out.</p>
1344
1345<p class=MsoNormal><o:p>&nbsp;</o:p></p>
1346
1347<p class=MsoNormal>If you have not done so already, start GSAS-II (make sure
1348about the internet connection!).</p>
1349
1350<p class=MsoNormal><o:p>&nbsp;</o:p></p>
1351
1352<h1>Refining the 150K structure</h1>
1353
1354<h2>Step 1. Read in the data file</h2>
1355
1356<p class=MsoListParagraph style='margin-left:.25in;mso-add-space:auto;
1357text-indent:-.25in;mso-list:l2 level1 lfo2'><![if !supportLists]><span
1358style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span
1359style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Use
1360the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1361mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1362minor-latin'>Import/Powder Data/from TOPAS <span class=SpellE>xye</span> or
1363Fit2D chi file</span></b> menu item to read the data file into the current
1364GSAS-II project. This read option is set to read the <span class=SpellE><b
1365style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1366mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1367minor-latin'>xye</span></b></span> format (angles in degrees) used by <span
1368class=SpellE>Topas</span>, etc.<span style='mso-spacerun:yes'>  </span>Because
1369you used <span style='mso-fareast-font-family:Calibri;mso-fareast-theme-font:
1370minor-latin'>the </span><b style='mso-bidi-font-weight:normal'><span
1371style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1372mso-fareast-font-family:Calibri;mso-fareast-theme-font:minor-latin;mso-hansi-theme-font:
1373minor-latin'>Help/Download tutorial</span></b><span style='mso-fareast-font-family:
1374Calibri;mso-fareast-theme-font:minor-latin'> menu entry to open this page and
1375downloaded the exercise files (recommended), then the </span><b
1376style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1377mso-ascii-theme-font:minor-latin;mso-fareast-font-family:Calibri;mso-fareast-theme-font:
1378minor-latin;mso-hansi-theme-font:minor-latin'>Magnetic-II/data/...</span></b><span
1379style='mso-fareast-font-family:Calibri;mso-fareast-theme-font:minor-latin'>
1380entry will bring you to the location where the files have been downloaded. (It
1381is also possible to download them manually from <a
1382href="https://subversion.xray.aps.anl.gov/pyGSAS/Tutorials/Magnetic-II/data/">https://subversion.xray.aps.anl.gov/pyGSAS/Tutorials/Magnetic-II/data/</a>.
1383In this case you will need to navigate to the download location manually.)<br>
1384For this tutorial you will not see the data file in the file browser, because
1385the extensions on data file is not the expected ones, you will need to change
1386the file type to </span><b style='mso-bidi-font-weight:normal'><span
1387style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1388mso-fareast-font-family:Calibri;mso-fareast-theme-font:minor-latin;mso-hansi-theme-font:
1389minor-latin;mso-bidi-theme-font:minor-latin'>All files (*.*)</span></b><span
1390style='mso-fareast-font-family:Calibri;mso-fareast-theme-font:minor-latin'> to
1391find the desired file.</span></p>
1392
1393<p class=MsoNormal><o:p>&nbsp;</o:p></p>
1394
1395<p class=MsoListParagraphCxSpFirst style='margin-left:.25in;mso-add-space:auto;
1396text-indent:-.25in;mso-list:l2 level1 lfo2'><![if !supportLists]><span
1397style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>2.<span
1398style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Select
1399the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1400mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1401minor-latin'>Cr2WO6_T150K.dat</span></b><span style='font-family:"Calibri",sans-serif;
1402mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1403minor-latin'> data</span> file in the first dialog and press <b
1404style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1405mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1406minor-latin'>Open</span></b>. There will be a Dialog box asking <span
1407class=GramE><b style='mso-bidi-font-weight:normal'><span style='font-family:
1408"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
1409minor-latin;mso-bidi-theme-font:minor-latin'>Is</span></b></span><b
1410style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1411mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1412minor-latin'> this the file you want?</span></b> Press <span class=GramE><b
1413style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1414mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1415minor-latin'>Yes</span></b></span> button to proceed.</p>
1416
1417<p class=MsoListParagraphCxSpMiddle style='margin-left:.25in;mso-add-space:
1418auto;text-indent:-.25in;mso-list:l2 level1 lfo2'><![if !supportLists]><span
1419style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>3.<span
1420style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Since
1421this data file does not define an instrument parameter file, a file dialog will
1422appear for you to select the correct instrument parameter file. Select <b
1423style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1424mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1425minor-latin'>Cr2WO6_T4K_dat.prm</span></b>; you may have to change the file
1426type in the file selection Dialog box to <b style='mso-bidi-font-weight:normal'><span
1427style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1428mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>GSAS <span
1429class=SpellE>iparm</span> file</span></b> to see it. At this point the <b
1430style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1431mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1432minor-latin'>GSAS-II data tree</span></b> window will have several entries </p>
1433
1434<p class=MsoListParagraphCxSpLast style='margin-left:.25in;mso-add-space:auto'><span
1435style='mso-no-proof:yes'><!--[if gte vml 1]><v:shapetype id="_x0000_t75"
1436 coordsize="21600,21600" o:spt="75" o:preferrelative="t" path="m@4@5l@4@11@9@11@9@5xe"
1437 filled="f" stroked="f">
1438 <v:stroke joinstyle="miter"/>
1439 <v:formulas>
1440  <v:f eqn="if lineDrawn pixelLineWidth 0"/>
1441  <v:f eqn="sum @0 1 0"/>
1442  <v:f eqn="sum 0 0 @1"/>
1443  <v:f eqn="prod @2 1 2"/>
1444  <v:f eqn="prod @3 21600 pixelWidth"/>
1445  <v:f eqn="prod @3 21600 pixelHeight"/>
1446  <v:f eqn="sum @0 0 1"/>
1447  <v:f eqn="prod @6 1 2"/>
1448  <v:f eqn="prod @7 21600 pixelWidth"/>
1449  <v:f eqn="sum @8 21600 0"/>
1450  <v:f eqn="prod @7 21600 pixelHeight"/>
1451  <v:f eqn="sum @10 21600 0"/>
1452 </v:formulas>
1453 <v:path o:extrusionok="f" gradientshapeok="t" o:connecttype="rect"/>
1454 <o:lock v:ext="edit" aspectratio="t"/>
1455</v:shapetype><v:shape id="Picture_x0020_1" o:spid="_x0000_i1063" type="#_x0000_t75"
1456 style='width:339.75pt;height:222.75pt;visibility:visible;mso-wrap-style:square'>
1457 <v:imagedata src="Magnetic-II_files/image001.png" o:title=""/>
1458</v:shape><![endif]--><![if !vml]><img border=0 width=453 height=297
1459src="Magnetic-II_files/image007.png" v:shapes="Picture_x0020_1"><![endif]></span></p>
1460
1461<p class=MsoNormal style='text-indent:.25in'><span class=GramE>and</span> the
1462plot window will show the powder pattern</p>
1463
1464<p class=MsoListParagraphCxSpFirst style='margin-left:.25in;mso-add-space:auto'><span
1465style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_2"
1466 o:spid="_x0000_i1062" type="#_x0000_t75" style='width:341.25pt;height:348.75pt;
1467 visibility:visible;mso-wrap-style:square'>
1468 <v:imagedata src="Magnetic-II_files/image003.png" o:title=""/>
1469</v:shape><![endif]--><![if !vml]><img border=0 width=455 height=465
1470src="Magnetic-II_files/image008.png" v:shapes="Picture_x0020_2"><![endif]></span></p>
1471
1472<p class=MsoListParagraphCxSpLast style='margin-left:.25in;mso-add-space:auto'>We
1473will leave the limits alone for this purpose.</p>
1474
1475<h2>Step 2. Read in the chemical structure for Cr<sub>2</sub>WO<sub>6</sub></h2>
1476
1477<p class=MsoListParagraphCxSpFirst style='margin-left:.25in;mso-add-space:auto;
1478text-indent:-.25in;mso-list:l3 level1 lfo4'><![if !supportLists]><span
1479style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span
1480style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Use
1481the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1482mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1483minor-latin'>Import/Phase/from CIF file</span></b> menu item to read the phase
1484information for Cr<sub>2</sub>WO<sub>6</sub> into the current GSAS-II project.
1485This read option is set to read Crystallographic Information Files (CIF). Other
1486submenu items will read phase information in other formats.<span
1487style='mso-spacerun:yes'>  </span>Because you used <span style='mso-fareast-font-family:
1488Calibri;mso-fareast-theme-font:minor-latin'>the </span><b style='mso-bidi-font-weight:
1489normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1490minor-latin;mso-fareast-font-family:Calibri;mso-fareast-theme-font:minor-latin;
1491mso-hansi-theme-font:minor-latin'>Help/Download tutorial</span></b><span
1492style='mso-fareast-font-family:Calibri;mso-fareast-theme-font:minor-latin'>
1493menu entry to open this page and downloaded the exercise files (recommended),
1494then the </span><b style='mso-bidi-font-weight:normal'><span style='font-family:
1495"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-fareast-font-family:
1496Calibri;mso-fareast-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Magnetic-II/data/...</span></b><span
1497style='mso-fareast-font-family:Calibri;mso-fareast-theme-font:minor-latin'>
1498entry will bring you to the location where the files have been downloaded. (It
1499is also possible to download them manually from <a
1500href="https://subversion.xray.aps.anl.gov/pyGSAS/Tutorials/Magnetic-II/data/">https://subversion.xray.aps.anl.gov/pyGSAS/Tutorials/Magnetic-II/data/</a>.
1501In this case you will need to navigate to the download location manually.)</span></p>
1502
1503<p class=MsoListParagraphCxSpMiddle style='margin-left:.25in;mso-add-space:
1504auto;text-indent:-.25in;mso-list:l3 level1 lfo4'><![if !supportLists]><span
1505style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>2.<span
1506style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Select
1507the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1508mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1509minor-latin'>Cr2WO6.cif</span></b><span style='font-family:"Calibri",sans-serif;
1510mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1511minor-latin'> data</span> file in the first dialog and press <b
1512style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1513mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1514minor-latin'>Open</span></b>. There will be a Dialog box asking <span
1515class=GramE><b style='mso-bidi-font-weight:normal'><span style='font-family:
1516"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
1517minor-latin;mso-bidi-theme-font:minor-latin'>Is</span></b></span><b
1518style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1519mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1520minor-latin'> this the file you want?</span></b> Press <span class=GramE><b
1521style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1522mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1523minor-latin'>Yes</span></b></span> button to proceed. You will get the
1524opportunity to change the phase name next (I took out the spaces!); press <b
1525style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1526mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1527minor-latin'>OK</span></b> to continue.</p>
1528
1529<p class=MsoListParagraphCxSpLast style='margin-left:.25in;mso-add-space:auto;
1530text-indent:-.25in;mso-list:l3 level1 lfo4'><![if !supportLists]><span
1531style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>3.<span
1532style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Next
1533is the histogram selection window; this connects the phase to the data so it
1534can be used in subsequent calculations.<span style='mso-no-proof:yes'> </span>Select
1535the histogram (or press <b style='mso-bidi-font-weight:normal'><span
1536style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1537mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Set All</span></b>)
1538and press <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1539mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1540minor-latin'>OK</span></b>. The General tab for the phase is shown next<br>
1541<span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_3"
1542 o:spid="_x0000_i1061" type="#_x0000_t75" style='width:342.75pt;height:177pt;
1543 visibility:visible;mso-wrap-style:square'>
1544 <v:imagedata src="Magnetic-II_files/image005.png" o:title=""/>
1545</v:shape><![endif]--><![if !vml]><img border=0 width=457 height=236
1546src="Magnetic-II_files/image009.png" v:shapes="Picture_x0020_3"><![endif]></span></p>
1547
1548<p class=MsoNormal><o:p>&nbsp;</o:p></p>
1549
1550<h2>Step 3. Structure refinement</h2>
1551
1552<p class=MsoNormal>We are now ready for initial refinement of scale and
1553background. Do <b style='mso-bidi-font-weight:normal'><span style='font-family:
1554"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
1555minor-latin;mso-bidi-theme-font:minor-latin'>Calculate/Refine</span></b> from
1556the main menu; a File Selection dialog will appear wanting a file name for your
1557project. I used <b style='mso-bidi-font-weight:normal'><span style='font-family:
1558"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
1559minor-latin;mso-bidi-theme-font:minor-latin'>Cr2WO6 150K</span></b>; the
1560refinement proceeded quickly. The fit is quite poor (<span class=SpellE>wR</span>
1561~46%), mostly from bad peak positions. This is a combination of lattice
1562parameters being smaller at 150K vs room temperature and sample placement on
1563the goniometer. Find the <b style='mso-bidi-font-weight:normal'><span
1564style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1565mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Sample
1566Parameters</span></b> entry in the tree change the goniometer radius to <b
1567style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1568mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1569minor-latin'>1000</span></b> and set the refinement boxes for <b
1570style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1571mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1572minor-latin'>Sample X &amp; <span class=SpellE>Ydispl</span>.</span></b> Then
1573go to the <b style='mso-bidi-font-weight:normal'>Cr2WO6</b> phase and set the
1574lattice parameter refinement. Do <b style='mso-bidi-font-weight:normal'><span
1575style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1576mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Calculate/Refine</span></b>;
1577the residual will be much improved (<span class=SpellE>wR</span>=12.9%).
1578Interestingly, the sample position is displaced by ~ -5.9mm along the
1579X-direction &amp; ~ -1.8mm in the Y-direction. Finally, go to the <b
1580style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1581mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1582minor-latin'>Atoms</span></b> tab and set refinement flags X &amp; U for all
1583atoms. Do <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1584mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1585minor-latin'>Calculate/Refine</span></b>; the residual will be a bit better (<span
1586class=SpellE>wR</span> = 11.69%). We are done with this step; <span
1587class=GramE><b style='mso-bidi-font-weight:normal'><span style='font-family:
1588"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
1589minor-latin;mso-bidi-theme-font:minor-latin'>Save</span></b></span> the project
1590&amp; close GSAS-II; we will use this phase information for the magnetic
1591structure study.</p>
1592
1593<h1>The magnetic structure of Cr<sub>2</sub>WO<sub>6</sub></h1>
1594
1595<h2>Step 1. Read in the data file</h2>
1596
1597<p class=MsoListParagraphCxSpFirst style='text-indent:-.25in;mso-list:l1 level1 lfo6'><![if !supportLists]><span
1598style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span
1599style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><i
1600style='mso-bidi-font-style:normal'>Use the </i><b style='mso-bidi-font-weight:
1601normal'><i style='mso-bidi-font-style:normal'><span style='font-family:"Calibri",sans-serif;
1602mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1603minor-latin'>Import/Powder Data/from TOPAS <span class=SpellE>xye</span> or
1604Fit2D chi file</span></i></b><i style='mso-bidi-font-style:normal'> menu item
1605to read the</i> data file into the current GSAS-II project. This read option is
1606set to read the powder data format used by <span class=SpellE>Topas</span>,
1607etc.<span style='mso-spacerun:yes'>  </span>Because you used <span
1608style='mso-fareast-font-family:Calibri;mso-fareast-theme-font:minor-latin'>the </span><b
1609style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1610mso-ascii-theme-font:minor-latin;mso-fareast-font-family:Calibri;mso-fareast-theme-font:
1611minor-latin;mso-hansi-theme-font:minor-latin'>Help/Download tutorial</span></b><span
1612style='mso-fareast-font-family:Calibri;mso-fareast-theme-font:minor-latin'>
1613menu entry to open this page and downloaded the exercise files (recommended),
1614then the </span><b style='mso-bidi-font-weight:normal'><span style='font-family:
1615"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-fareast-font-family:
1616Calibri;mso-fareast-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Magnetic-II/data/...</span></b><span
1617style='mso-fareast-font-family:Calibri;mso-fareast-theme-font:minor-latin'>
1618entry will bring you to the location where the files have been downloaded. (It
1619is also possible to download them manually from <a
1620href="https://subversion.xray.aps.anl.gov/pyGSAS/Tutorials/Magnetic-II/data/">https://subversion.xray.aps.anl.gov/pyGSAS/Tutorials/Magnetic-II/data/</a>.
1621In this case you will need to navigate to the download location manually.)<br>
1622For this tutorial you will not see the data file in the file browser, because
1623the extensions on data files are not the expected ones, you will need to change
1624the file type to </span><b style='mso-bidi-font-weight:normal'><span
1625style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1626mso-fareast-font-family:Calibri;mso-fareast-theme-font:minor-latin;mso-hansi-theme-font:
1627minor-latin;mso-bidi-theme-font:minor-latin'>All files (*.*)</span></b><span
1628style='mso-fareast-font-family:Calibri;mso-fareast-theme-font:minor-latin'> to
1629find the desired file.</span></p>
1630
1631<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l1 level1 lfo6'><![if !supportLists]><span
1632style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>2.<span
1633style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Select
1634the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1635mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1636minor-latin'>Cr2WO6_T4K.dat</span></b><span style='font-family:"Calibri",sans-serif;
1637mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1638minor-latin'> data</span> file in the first dialog and press <b
1639style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1640mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1641minor-latin'>Open</span></b>. There will be a Dialog box asking <span
1642class=GramE><b style='mso-bidi-font-weight:normal'><span style='font-family:
1643"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
1644minor-latin;mso-bidi-theme-font:minor-latin'>Is</span></b></span><b
1645style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1646mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1647minor-latin'> this the file you want?</span></b> Press <span class=GramE><b
1648style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1649mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1650minor-latin'>Yes</span></b></span> button to proceed.</p>
1651
1652<p class=MsoListParagraphCxSpLast style='text-indent:-.25in;mso-list:l1 level1 lfo6'><![if !supportLists]><span
1653style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>3.<span
1654style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Since
1655this data file does not define an instrument parameter file, a file dialog will
1656appear for you to select the correct instrument parameter file. Select <b
1657style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1658mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1659minor-latin'>Cr2WO6_T4K_dat.prm</span></b>; you may have to change the file
1660type in the file selection Dialog box to <b style='mso-bidi-font-weight:normal'><span
1661style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1662mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>GSAS <span
1663class=SpellE>iparm</span> file</span></b> to see it. At this point the <b
1664style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1665mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1666minor-latin'>GSAS-II data tree</span></b> window will have several entries<br>
1667<span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_4"
1668 o:spid="_x0000_i1060" type="#_x0000_t75" style='width:324.75pt;height:204.75pt;
1669 visibility:visible;mso-wrap-style:square'>
1670 <v:imagedata src="Magnetic-II_files/image010.png" o:title=""/>
1671</v:shape><![endif]--><![if !vml]><img border=0 width=433 height=273
1672src="Magnetic-II_files/image011.png" v:shapes="Picture_x0020_4"><![endif]></span><br>
1673and the plot window will show the powder pattern<br>
1674<span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_5"
1675 o:spid="_x0000_i1059" type="#_x0000_t75" style='width:325.5pt;height:333pt;
1676 visibility:visible;mso-wrap-style:square'>
1677 <v:imagedata src="Magnetic-II_files/image012.png" o:title=""/>
1678</v:shape><![endif]--><![if !vml]><img border=0 width=434 height=444
1679src="Magnetic-II_files/image013.png" v:shapes="Picture_x0020_5"><![endif]></span><br>
1680<span class=GramE>We</span> will use the default limits.</p>
1681
1682<h2>Step 2. Read in the chemical structure for Cr<sub>2</sub>WO<sub>6</sub></h2>
1683
1684<p class=MsoListParagraphCxSpFirst style='margin-left:.25in;mso-add-space:auto;
1685text-indent:-.25in;mso-list:l0 level1 lfo8'><![if !supportLists]><span
1686style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span
1687style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Use
1688the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1689mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1690minor-latin'>Import/Phase/from GSAS-II <span class=SpellE>gpx</span> file</span></b>
1691menu item to read the phase information for Cr<sub>2</sub>WO<sub>6</sub> into
1692the current GSAS-II project. The file you want is the one from the 1<sup>st</sup>
1693part of this tutorial and should be in your current directory. This read option
1694is set to read from other GSAS-II project files. Other submenu items can read
1695phase information in other formats.<span style='mso-spacerun:yes'>  </span></p>
1696
1697<p class=MsoListParagraphCxSpLast style='margin-left:.25in;mso-add-space:auto;
1698text-indent:-.25in;mso-list:l0 level1 lfo8'><![if !supportLists]><span
1699style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>2.<span
1700style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Select
1701the <b style='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'>Cr2WO6 150K.gpx</span></b><span style='font-family:"Calibri",sans-serif;
1704mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1705minor-latin'> data</span> file in the first dialog and press <b
1706style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1707mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1708minor-latin'>Open</span></b>. There will be a Dialog box asking <span
1709class=GramE><b style='mso-bidi-font-weight:normal'><span style='font-family:
1710"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
1711minor-latin;mso-bidi-theme-font:minor-latin'>Is</span></b></span><b
1712style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1713mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1714minor-latin'> this the file you want?</span></b> Press <span class=GramE><b
1715style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1716mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1717minor-latin'>Yes</span></b></span> button to proceed. You will get the
1718opportunity to change the phase name next; press <b style='mso-bidi-font-weight:
1719normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1720minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>OK</span></b>
1721to continue.</p>
1722
1723<p class=MsoNormal style='margin-left:.25in'>Next is the histogram selection
1724window; this connects the phase to the data so it can be used in subsequent
1725calculations.<span style='mso-no-proof:yes'> </span>Select the histogram (or
1726press <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1727mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1728minor-latin'>Set All</span></b>) and press <b style='mso-bidi-font-weight:normal'><span
1729style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1730mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>OK</span></b>.
1731The General tab for the phase is shown next<br>
1732<span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_7"
1733 o:spid="_x0000_i1058" type="#_x0000_t75" style='width:342.75pt;height:3in;
1734 visibility:visible;mso-wrap-style:square'>
1735 <v:imagedata src="Magnetic-II_files/image014.png" o:title=""/>
1736</v:shape><![endif]--><![if !vml]><img border=0 width=457 height=288
1737src="Magnetic-II_files/image015.png" v:shapes="Picture_x0020_7"><![endif]></span></p>
1738
1739<h2>Step 3. Check powder pattern indexing</h2>
1740
1741<p class=MsoNormal>Here the objective is to determine how the reflection
1742positions generated from the chemical (“nuclear”) crystal structure lattice
1743match up with the peaks observed for this antiferromagnet. </p>
1744
1745<p class=MsoListParagraph style='margin-left:.25in;mso-add-space:auto;
1746text-indent:-.25in;mso-list:l4 level1 lfo10'><![if !supportLists]><span
1747style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span
1748style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Select
1749<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1750mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1751minor-latin'>Unit Cells List</span></b> from the tree entries under the
1752histogram (begins with PWDR); the Indexing controls will be shown<br>
1753<span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_8"
1754 o:spid="_x0000_i1057" type="#_x0000_t75" style='width:342.75pt;height:117.75pt;
1755 visibility:visible;mso-wrap-style:square'>
1756 <v:imagedata src="Magnetic-II_files/image016.png" o:title=""/>
1757</v:shape><![endif]--><![if !vml]><img border=0 width=457 height=157
1758src="Magnetic-II_files/image017.png" v:shapes="Picture_x0020_8"><![endif]></span></p>
1759
1760<p class=MsoNormal style='margin-left:.25in'>This can be use lattice parameters
1761&amp; space groups to generate expected reflection positions to check against
1762the peaks in the powder pattern. </p>
1763
1764<p class=MsoListParagraph style='margin-left:.25in;mso-add-space:auto;
1765text-indent:-.25in;mso-list:l5 level1 lfo12'><![if !supportLists]><span
1766style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>2.<span
1767style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>One
1768could then enter <span class=SpellE>Bravais</span> lattice, choose space group
1769&amp; enter lattice parameters by hand, but the easy way is to use the chemical
1770lattice directly. Do <b style='mso-bidi-font-weight:normal'><span
1771style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1772mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Cell
1773Index/Refine/Load Cell</span></b> from the menu; a Phase selection box will
1774appear with only one choice (<b style='mso-bidi-font-weight:normal'><span
1775style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1776mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Cr2WO6</span></b>).
1777This was taken from the Phases present in this project; there could be more
1778than one depending on what you loaded/created earlier. The <b style='mso-bidi-font-weight:
1779normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1780minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Import</span></b>
1781menu item allows you to get lattice information from any one of the other phase
1782containing files known to GSAS-II. Press <b style='mso-bidi-font-weight:normal'><span
1783style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1784mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>OK</span></b>
1785and the Indexing controls will be change<br>
1786<span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_9"
1787 o:spid="_x0000_i1056" type="#_x0000_t75" style='width:342pt;height:116.25pt;
1788 visibility:visible;mso-wrap-style:square'>
1789 <v:imagedata src="Magnetic-II_files/image018.png" o:title=""/>
1790</v:shape><![endif]--><![if !vml]><img border=0 width=456 height=155
1791src="Magnetic-II_files/image019.png" v:shapes="Picture_x0020_9"><![endif]></span></p>
1792
1793<p class=MsoNormal style='margin-left:.25in'><span class=GramE>showing</span>
1794the lattice constants for Cr<sub>2</sub>WO<sub>6</sub> you had obtained from
1795the <span class=SpellE>gpx</span> file and the powder pattern will change
1796showing the lines for P 4<sub>2</sub>/m n m and the LaMnO<sub>3</sub> lattice
1797parameters. Change the space group to <b style='mso-bidi-font-weight:normal'><span
1798style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1799mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>P 4/m <span
1800class=SpellE>m</span> <span class=SpellE>m</span></span></b>; the plot will
1801change showing the new lines.</p>
1802
1803<p class=MsoNormal style='margin-left:.25in'><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1804 id="Picture_x0020_10" o:spid="_x0000_i1055" type="#_x0000_t75" style='width:340.5pt;
1805 height:348.75pt;visibility:visible;mso-wrap-style:square'>
1806 <v:imagedata src="Magnetic-II_files/image020.png" o:title=""/>
1807</v:shape><![endif]--><![if !vml]><img border=0 width=454 height=465
1808src="Magnetic-II_files/image021.png" v:shapes="Picture_x0020_10"><![endif]></span></p>
1809
1810<p class=MsoNormal style='margin-left:.25in'>Notice that every peak (apart from
1811some junk!) is indexed, especially the intense lowest angle peak. Put the
1812cursor on it to identify it (001) as that will be useful in selecting possible
1813magnetic structures. In this case ones with only <span class=SpellE>mz</span>
1814allowed by symmetry are not the correct ones. No doubling of the unit cell
1815along any axes is needed, this makes the magnetic propagation vector, <span
1816class=SpellE>kx</span> <span class=SpellE>ky</span> <span class=SpellE>kz</span>
1817= 0<span class=GramE>,0,0</span>; this will be needed in the next step.</p>
1818
1819<p class=MsoListParagraph style='margin-left:.25in;mso-add-space:auto;
1820text-indent:-.25in;mso-list:l5 level1 lfo12'><![if !supportLists]><span
1821style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>3.<span
1822style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Reset
1823the space group back to <b style='mso-bidi-font-weight:normal'><span
1824style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1825mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>P 42/m n m</span></b>
1826<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1827mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1828minor-latin'>(VERY IMPORTANT!)</span></b> you may do a <b style='mso-bidi-font-weight:
1829normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1830minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Load
1831Cell</span></b> again if you wish).</p>
1832
1833<h2>Step 4. Run k-SUBGROUPSMAG</h2>
1834
1835<p class=MsoNormal>In this next step, you will be accessing the Bilbao crystallographic
1836server so you must be connected to the internet. In the Cell Index/Refine menu
1837select <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'>Run k-SUBGROUPSMAG</span></b>; a small popup dialog will appear</p>
1840
1841<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1842 id="_x0000_i1054" type="#_x0000_t75" style='width:182.25pt;height:299.25pt;
1843 visibility:visible;mso-wrap-style:square'>
1844 <v:imagedata src="Magnetic-II_files/image024.png" o:title=""/>
1845</v:shape><![endif]--><![if !vml]><img border=0 width=243 height=399
1846src="Magnetic-II_files/image024.png" v:shapes="_x0000_i1054"><![endif]></span></p>
1847
1848<p class=MsoNormal>These are the controls for running the Bilbao routine. The
1849space group is taken from the Space Group entry on the Unit Cells window. Since
1850we did not discover any cell doubling, leave the <span class=SpellE>kx</span> <span
1851class=SpellE><span class=GramE>ky</span></span> <span class=SpellE>kz</span>
1852entries as they are. Do select <b style='mso-bidi-font-weight:normal'><span
1853style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1854mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Cr+3</span></b>
1855from the <b style='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'>test for mag. atoms</span></b> pulldown as that will restrict the
1858models to those with a nonzero magnetic moment on the Cr atoms. We will discuss
1859the other options in another tutorial. Press <b style='mso-bidi-font-weight:
1860normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1861minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Ok</span></b>.
1862A popup dialog will appear reminding you how to cite the Bilbao routine in any
1863paper you write using this facility.</p>
1864
1865<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1866 id="Picture_x0020_11" o:spid="_x0000_i1053" type="#_x0000_t75" style='width:357.75pt;
1867 height:123.75pt;visibility:visible;mso-wrap-style:square'>
1868 <v:imagedata src="Magnetic-II_files/image023.png" o:title=""/>
1869</v:shape><![endif]--><![if !vml]><img border=0 width=477 height=165
1870src="Magnetic-II_files/image026.png" v:shapes="Picture_x0020_11"><![endif]></span></p>
1871
1872<p class=MsoNormal>Press <b style='mso-bidi-font-weight:normal'><span
1873style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1874mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Ok</span></b>,
1875the nag note will also appear on the console and after a pause, the console
1876will show “request OK” indicating that the Bilbao site has responded with some
1877results. GSAS-II will next display a File Dialog asking for a project name to
1878save this project; change the directory to a useful place for your work on this
1879tutorial and give the project a name; I used <b style='mso-bidi-font-weight:
1880normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1881minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Cr2WO6
18824K.<o:p></o:p></span></b></p>
1883
1884<p class=MsoNormal>The GSAS-II data window will display the results from
1885k-SUBGROUPSMAG. (If k-SUBGROUPSMAG failed because you lack internet access,
1886this file is located in the same location as the powder data and <span
1887class=SpellE>cif</span> files used above were found. Do <b style='mso-bidi-font-weight:
1888normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1889minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>File/Open
1890Project</span></b> from the main menu to access it as “<b style='mso-bidi-font-weight:
1891normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1892minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Cr2WO6
18934K.gpx</span></b>”).</p>
1894
1895<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1896 id="_x0000_i1052" type="#_x0000_t75" style='width:359.25pt;height:319.5pt;
1897 visibility:visible;mso-wrap-style:square'>
1898 <v:imagedata src="Magnetic-II_files/image028.png" o:title=""/>
1899</v:shape><![endif]--><![if !vml]><img border=0 width=479 height=426
1900src="Magnetic-II_files/image030.png" v:shapes="_x0000_i1052"><![endif]></span></p>
1901
1902<p class=MsoNormal>The table shows all the magnetic space groups that are
1903possible starting with P 4<sub>2</sub>/m n m and zero propagation vector; this
1904is noted in the table heading. Notice that it goes all the way to a triclinic
1905P1 magnetic space group; you probably will never need to go that far to find a
1906suitable magnetic space group. The ones marked ‘Keep’ have a possibly magnetic
1907Cr atom based on the magnetic site symmetries of the transformed atom positions
1908(there may be more than one – see the <span class=SpellE>Uniq</span> column for
1909how many there are). Each entry also shows the transformation matrix in
1910symbolic form and the necessary origin shift so that the new structure is
1911properly positioned to satisfy the new space group. There are almost 90 entries
1912in this table; one of them is the correct one so we have some searching to do.</p>
1913
1914<h2>Step 5. Checking indexing</h2>
1915
1916<p class=MsoNormal>The process here is simple (if a bit tedious); simply select
1917<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1918mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1919minor-latin'>Try</span></b> for any row marked Keep. If the calculated pattern
1920doesn’t index the peaks (especially the 1<sup>st</sup> one), <span
1921class=SpellE>unKeep</span> it and try the next one. Go at least as far as the
192262<sup>th</sup> row which covers the tetragonal and orthorhombic space groups.
1923Alternatively, one could change the filters on the space groups to be <span
1924class=SpellE><b style='mso-bidi-font-weight:normal'><span style='font-family:
1925"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
1926minor-latin;mso-bidi-theme-font:minor-latin'>Keep</span></b>ed</span> by only
1927choosing those with just one magnetic Cr (see the <span class=SpellE>Uniq</span>
1928column for these). Double <span class=SpellE>ckick</span> the Keep column
1929heading; a small popup dialog will appear</p>
1930
1931<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1932 id="Picture_x0020_41" o:spid="_x0000_i1051" type="#_x0000_t75" style='width:168pt;
1933 height:110.25pt;visibility:visible;mso-wrap-style:square'>
1934 <v:imagedata src="Magnetic-II_files/image061.png" o:title=""/>
1935</v:shape><![endif]--><![if !vml]><img border=0 width=224 height=147
1936src="Magnetic-II_files/image061.png" v:shapes="Picture_x0020_41"><![endif]></span></p>
1937
1938<p class=MsoNormal>Select Cr+3 from the test for mag atoms item and enter 1 for
1939max unique (don’t forget to press Enter for this one; then press Ok. The Unit
1940Cell List will be redrawn</p>
1941
1942<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1943 id="Picture_x0020_43" o:spid="_x0000_i1050" type="#_x0000_t75" style='width:358.5pt;
1944 height:318.75pt;visibility:visible;mso-wrap-style:square'>
1945 <v:imagedata src="Magnetic-II_files/image062.png" o:title=""/>
1946</v:shape><![endif]--><![if !vml]><img border=0 width=478 height=425
1947src="Magnetic-II_files/image063.png" v:shapes="Picture_x0020_43"><![endif]></span></p>
1948
1949<p class=MsoNormal>Now do the Try of each one marked Keep; there are fewer than
1950before since only those with 1 <span class=SpellE>Uniq</span> are marked Keep.</p>
1951
1952<p class=MsoNormal>There are no tetragonal ones and only 4 orthorhombic ones.
1953Most likely, the correct one will have only one Cr atom position with m<sub>x</sub>
1954and/or m<sub>y</sub> moments allowed; no solutions with just <span
1955class=SpellE>m<sub>z</sub></span> are permitted because the 001 reflection is
1956strong. To find the correct one we have to try to create magnetic phases for
1957each examining the Cr atom moments with this criteria.</p>
1958
1959<h2>Step 6. Select 1<sup>st</sup> magnetic structure</h2>
1960
1961<p class=MsoNormal><span style='mso-spacerun:yes'> </span>Select the <b
1962style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1963mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1964minor-latin'>Cr2WO6</span></b> phase from the GSAS-II data tree (under Phases).
1965The General tab is shown for this nuclear phase.</p>
1966
1967<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1968 id="Picture_x0020_15" o:spid="_x0000_i1049" type="#_x0000_t75" style='width:357.75pt;
1969 height:226.5pt;visibility:visible;mso-wrap-style:square'>
1970 <v:imagedata src="Magnetic-II_files/image029.png" o:title=""/>
1971</v:shape><![endif]--><![if !vml]><img border=0 width=477 height=302
1972src="Magnetic-II_files/image064.png" v:shapes="Picture_x0020_15"><![endif]></span></p>
1973
1974<p class=MsoNormal>Do <b style='mso-bidi-font-weight:normal'><span
1975style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1976mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Compute/Select
1977magnetic phase</span></b>; that will make a small popup dialog</p>
1978
1979<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1980 id="Picture_x0020_44" o:spid="_x0000_i1048" type="#_x0000_t75" style='width:195pt;
1981 height:200.25pt;visibility:visible;mso-wrap-style:square'>
1982 <v:imagedata src="Magnetic-II_files/image065.png" o:title=""/>
1983</v:shape><![endif]--><![if !vml]><img border=0 width=260 height=267
1984src="Magnetic-II_files/image065.png" v:shapes="Picture_x0020_44"><![endif]></span></p>
1985
1986<p class=MsoNormal>This shows all magnetic phases that were marked Keep in the
1987Unit Cells List; for each you see the transformation and vector (occasionally
1988two results will have the same space group but are different translations).
1989Select the 1<sup>st</sup> one and press <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'>OK</span></b>;
1992a new popup dialog will appear.</p>
1993
1994<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1995 id="Picture_x0020_45" o:spid="_x0000_i1047" type="#_x0000_t75" style='width:264.75pt;
1996 height:92.25pt;visibility:visible;mso-wrap-style:square'>
1997 <v:imagedata src="Magnetic-II_files/image066.png" o:title=""/>
1998</v:shape><![endif]--><![if !vml]><img border=0 width=353 height=123
1999src="Magnetic-II_files/image066.png" v:shapes="Picture_x0020_45"><![endif]></span></p>
2000
2001<p class=MsoNormal>This one, #40 P <span class=SpellE>n’nm</span>’, has <span
2002class=SpellE>Mx</span> &amp; My allowed moments on a single Cr atom. Press <b
2003style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2004mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2005minor-latin'>Yes</span></b>. The project will be saved first, then a file
2006dialog box will appear offering a project name for this magnetic structure. It
2007is named with the number from the space group list; press <b style='mso-bidi-font-weight:
2008normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2009minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Save.</span></b>
2010The new project will be opened to the General tab for <span class=SpellE>Pn’nm</span>’
2011magnetic phase just created.</p>
2012
2013<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2014 id="Picture_x0020_18" o:spid="_x0000_i1046" type="#_x0000_t75" style='width:362.25pt;
2015 height:228.75pt;visibility:visible;mso-wrap-style:square'>
2016 <v:imagedata src="Magnetic-II_files/image043.png" o:title=""/>
2017</v:shape><![endif]--><![if !vml]><img border=0 width=483 height=305
2018src="Magnetic-II_files/image067.png" v:shapes="Picture_x0020_18"><![endif]></span></p>
2019
2020<p class=MsoNormal>Now select the Atoms tab for the magnetic phase</p>
2021
2022<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2023 id="Picture_x0020_19" o:spid="_x0000_i1045" type="#_x0000_t75" style='width:362.25pt;
2024 height:75pt;visibility:visible;mso-wrap-style:square'>
2025 <v:imagedata src="Magnetic-II_files/image045.png" o:title=""/>
2026</v:shape><![endif]--><![if !vml]><img border=0 width=483 height=100
2027src="Magnetic-II_files/image068.png" v:shapes="Picture_x0020_19"><![endif]></span></p>
2028
2029<p class=MsoNormal>You’ll see that both <span class=SpellE><b style='mso-bidi-font-weight:
2030normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2031minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Mx</span></b></span>
2032and <span class=GramE><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'>My</span></b>
2035are</span> allowed; there is no easy clue from the diffraction data where the
2036moment lies so we’ll just have to try something. A useful thing to do is to try
2037individually <span class=SpellE>Mx</span>=1 &amp; <span class=GramE>My=</span>0
2038and vice versa each time drawing the unit cell contents. Select the <b
2039style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2040mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2041minor-latin'>Atoms</span></b> tab for the magnetic structure and change <span
2042class=SpellE><b style='mso-bidi-font-weight:normal'><span style='font-family:
2043"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
2044minor-latin;mso-bidi-theme-font:minor-latin'>Mx</span></b></span><b
2045style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2046mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2047minor-latin'>=1</span></b>, <span class=GramE><b style='mso-bidi-font-weight:
2048normal'><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'>My=</span></b></span><b
2050style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2051mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2052minor-latin'>0</span></b>. Then select the <b style='mso-bidi-font-weight:normal'><span
2053style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2054mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Draw Atoms</span></b>
2055tab</p>
2056
2057<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2058 id="Picture_x0020_20" o:spid="_x0000_i1044" type="#_x0000_t75" style='width:363pt;
2059 height:74.25pt;visibility:visible;mso-wrap-style:square'>
2060 <v:imagedata src="Magnetic-II_files/image047.png" o:title=""/>
2061</v:shape><![endif]--><![if !vml]><img border=0 width=484 height=99
2062src="Magnetic-II_files/image070.png" v:shapes="Picture_x0020_20"><![endif]></span></p>
2063
2064<p class=MsoNormal>Select the one atom and do <span class=GramE><b
2065style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2066mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2067minor-latin'>Edit</span></b></span><b style='mso-bidi-font-weight:normal'><span
2068style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2069mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'> Figure/Fill
2070unit cell</span></b>; the table will list 10 atom positions and the drawing
2071will show</p>
2072
2073<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2074 id="Picture_x0020_21" o:spid="_x0000_i1043" type="#_x0000_t75" style='width:5in;
2075 height:368.25pt;visibility:visible;mso-wrap-style:square'>
2076 <v:imagedata src="Magnetic-II_files/image049.png" o:title=""/>
2077</v:shape><![endif]--><![if !vml]><img border=0 width=480 height=491
2078src="Magnetic-II_files/image072.png" v:shapes="Picture_x0020_21"><![endif]></span></p>
2079
2080<p class=MsoNormal>This is an antiferromagnetic structure. Now select the Atoms
2081tab and change <span class=SpellE><b style='mso-bidi-font-weight:normal'><span
2082style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2083mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Mx</span></b></span><b
2084style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2085mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2086minor-latin'>=0</span></b>, <span class=GramE><b style='mso-bidi-font-weight:
2087normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2088minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>My=</span></b></span><b
2089style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2090mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2091minor-latin'>1</span></b>; the drawing will update the moments</p>
2092
2093<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2094 id="Picture_x0020_22" o:spid="_x0000_i1042" type="#_x0000_t75" style='width:5in;
2095 height:368.25pt;visibility:visible;mso-wrap-style:square'>
2096 <v:imagedata src="Magnetic-II_files/image051.png" o:title=""/>
2097</v:shape><![endif]--><![if !vml]><img border=0 width=480 height=491
2098src="Magnetic-II_files/image074.png" v:shapes="Picture_x0020_22"><![endif]></span></p>
2099
2100<p class=MsoNormal><span class=GramE>which</span> is now a ferromagnetic
2101structure. Clearly, this is not correct since we know the material is an
2102antiferromagnet. Therefore, in <span class=SpellE>Pn’nm</span>’ My=0 and <span
2103class=SpellE>Mx</span> &gt; 0. So we should try refining <span class=SpellE>Mx</span>
2104with <span class=GramE>My</span> fixed. Change <span class=SpellE><b
2105style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2106mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2107minor-latin'>Mx</span></b></span><b style='mso-bidi-font-weight:normal'><span
2108style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2109mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>=1</span></b>
2110and <span class=GramE><b style='mso-bidi-font-weight:normal'><span
2111style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2112mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>My=</span></b></span><b
2113style='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'>0</span></b> and select the <b style='mso-bidi-font-weight:normal'><span
2116style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2117mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>M</span></b>
2118refine flag. Then go to the <b style='mso-bidi-font-weight:normal'><span
2119style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2120mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Constraints</span></b>
2121entry<br>
2122<span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_23"
2123 o:spid="_x0000_i1041" type="#_x0000_t75" style='width:360.75pt;height:159pt;
2124 visibility:visible;mso-wrap-style:square'>
2125 <v:imagedata src="Magnetic-II_files/image053.png" o:title=""/>
2126</v:shape><![endif]--><![if !vml]><img border=0 width=481 height=212
2127src="Magnetic-II_files/image076.png" v:shapes="Picture_x0020_23"><![endif]></span></p>
2128
2129<p class=MsoNormal>Do <b style='mso-bidi-font-weight:normal'><span
2130style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2131mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Edit Constr<span
2132class=GramE>./</span>Add hold</span></b> for <b style='mso-bidi-font-weight:
2133normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2134minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>1::Amy:0</span></b>.
2135Now do <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2136mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2137minor-latin'>Calculate/Refine</span></b>. The residual is quite poor wR~39%)
2138and <span class=SpellE>Mx</span> did not change much. Even after including
2139refinement of the rather large sample displacements (recall the 150K
2140refinement) <span class=SpellE>wR</span> ~ 28%. Perhaps this isn’t the correct
2141structure, so let’s look for another. <b style='mso-bidi-font-weight:normal'><span
2142style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2143mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Save</span></b>
2144the project (it still might be useful).</p>
2145
2146<h2>Step 7. Select 2nd magnetic structure</h2>
2147
2148<p class=MsoNormal><o:p>&nbsp;</o:p></p>
2149
2150<p class=MsoNormal>To continue the selection process, we need to use the saved
2151project used for the first selection because it contains the table of possible
2152magnetic space groups generated by k-SUBGROUPSMAG. Do <b style='mso-bidi-font-weight:
2153normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2154minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Open
2155project</span></b> from the main menu and select <b style='mso-bidi-font-weight:
2156normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2157minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Cr2WO6.gpx</span></b>;
2158you’ll see a reminder to save the old project (we just did this) and select the
2159<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2160mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2161minor-latin'>Cr2WO6</span></b> phase (should be the only one); the General tab
2162will be shown</p>
2163
2164<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2165 id="Picture_x0020_24" o:spid="_x0000_i1040" type="#_x0000_t75" style='width:358.5pt;
2166 height:189.75pt;visibility:visible;mso-wrap-style:square'>
2167 <v:imagedata src="Magnetic-II_files/image055.png" o:title=""/>
2168</v:shape><![endif]--><![if !vml]><img border=0 width=478 height=253
2169src="Magnetic-II_files/image097.png" v:shapes="Picture_x0020_24"><![endif]></span></p>
2170
2171<p class=MsoNormal>Do <b style='mso-bidi-font-weight:normal'><span
2172style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2173mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Compute/Select
2174magnetic phase</span></b> from the menu; the popup should look like</p>
2175
2176<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2177 id="Picture_x0020_46" o:spid="_x0000_i1039" type="#_x0000_t75" style='width:195pt;
2178 height:200.25pt;visibility:visible;mso-wrap-style:square'>
2179 <v:imagedata src="Magnetic-II_files/image065.png" o:title=""/>
2180</v:shape><![endif]--><![if !vml]><img border=0 width=260 height=267
2181src="Magnetic-II_files/image065.png" v:shapes="Picture_x0020_46"><![endif]></span></p>
2182
2183<p class=MsoNormal>We have already tried #40 (<span class=SpellE>Pn’nm</span>’),
2184so let’s try <b style='mso-bidi-font-weight:normal'><span style='font-family:
2185"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
2186minor-latin;mso-bidi-theme-font:minor-latin'>(43) <span class=SpellE>Pnn’m</span></span></b>
2187next. Select it and press <b style='mso-bidi-font-weight:normal'><span
2188style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2189mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>OK</span></b>;
2190a popup will appear</p>
2191
2192<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2193 id="Picture_x0020_26" o:spid="_x0000_i1038" type="#_x0000_t75" style='width:264.75pt;
2194 height:92.25pt;visibility:visible;mso-wrap-style:square'>
2195 <v:imagedata src="Magnetic-II_files/image058.png" o:title=""/>
2196</v:shape><![endif]--><![if !vml]><img border=0 width=353 height=123
2197src="Magnetic-II_files/image058.png" v:shapes="Picture_x0020_26"><![endif]></span></p>
2198
2199<p class=MsoNormal>This is similar to #40; one magnetic Cr atom with allowed <span
2200class=SpellE>Mx</span> &amp; My moment components. Press <b style='mso-bidi-font-weight:
2201normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2202minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Yes</span></b>.
2203The project will be saved and a new project <b style='mso-bidi-font-weight:
2204normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2205minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Cr2WO6
2206mag_43.gpx</span></b> will be created. The General tab for this new phase will
2207be shown</p>
2208
2209<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2210 id="Picture_x0020_27" o:spid="_x0000_i1037" type="#_x0000_t75" style='width:360.75pt;
2211 height:192.75pt;visibility:visible;mso-wrap-style:square'>
2212 <v:imagedata src="Magnetic-II_files/image059.png" o:title=""/>
2213</v:shape><![endif]--><![if !vml]><img border=0 width=481 height=257
2214src="Magnetic-II_files/image098.png" v:shapes="Picture_x0020_27"><![endif]></span></p>
2215
2216<p class=MsoNormal>Select the <b style='mso-bidi-font-weight:normal'><span
2217style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2218mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Atoms</span></b>
2219tab</p>
2220
2221<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2222 id="Picture_x0020_28" o:spid="_x0000_i1036" type="#_x0000_t75" style='width:360.75pt;
2223 height:1in;visibility:visible;mso-wrap-style:square'>
2224 <v:imagedata src="Magnetic-II_files/image069.png" o:title=""/>
2225</v:shape><![endif]--><![if !vml]><img border=0 width=481 height=96
2226src="Magnetic-II_files/image099.png" v:shapes="Picture_x0020_28"><![endif]></span></p>
2227
2228<p class=MsoNormal>Again <span class=SpellE>Mx</span> &amp; <span class=GramE>My
2229are</span> allowed moments but we don’t know what their values are. We can try
2230drawing each; set <span class=SpellE><b style='mso-bidi-font-weight:normal'><span
2231style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2232mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Mx</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'>=1</span></b> &amp; <span class=GramE><b style='mso-bidi-font-weight:
2236normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2237minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>My=</span></b></span><b
2238style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2239mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2240minor-latin'>0</span></b>. Select the <b style='mso-bidi-font-weight:normal'><span
2241style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2242mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Draw Ato</span></b>ms
2243tab, select the Cr atom and do <b style='mso-bidi-font-weight:normal'><span
2244style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2245mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Edit
2246Atoms/Fill unit cell</span></b>; the drawing will show</p>
2247
2248<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2249 id="Picture_x0020_29" o:spid="_x0000_i1035" type="#_x0000_t75" style='width:362.25pt;
2250 height:370.5pt;visibility:visible;mso-wrap-style:square'>
2251 <v:imagedata src="Magnetic-II_files/image071.png" o:title=""/>
2252</v:shape><![endif]--><![if !vml]><img border=0 width=483 height=494
2253src="Magnetic-II_files/image100.png" v:shapes="Picture_x0020_29"><![endif]></span></p>
2254
2255<p class=MsoNormal><span class=GramE>which</span> is an antiferromagnetic
2256structure. Now try <span class=SpellE><b style='mso-bidi-font-weight:normal'><span
2257style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2258mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Mx</span></b></span><b
2259style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2260mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2261minor-latin'>=0</span></b> and <span class=GramE><b style='mso-bidi-font-weight:
2262normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2263minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>My=</span></b></span><b
2264style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2265mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2266minor-latin'>1</span></b>; the structure will show</p>
2267
2268<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2269 id="Picture_x0020_30" o:spid="_x0000_i1034" type="#_x0000_t75" style='width:360.75pt;
2270 height:369.75pt;visibility:visible;mso-wrap-style:square'>
2271 <v:imagedata src="Magnetic-II_files/image073.png" o:title=""/>
2272</v:shape><![endif]--><![if !vml]><img border=0 width=481 height=493
2273src="Magnetic-II_files/image101.png" v:shapes="Picture_x0020_30"><![endif]></span></p>
2274
2275<p class=MsoNormal><span class=GramE>which</span> is yet another
2276antiferromagnetic structure. We can try each one or just set <span
2277class=SpellE>Mx</span>=1 and <span class=GramE>My=</span>1 and refine both to
2278see where it goes. Set <span class=SpellE><b style='mso-bidi-font-weight:normal'><span
2279style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2280mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Mx</span></b></span><b
2281style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2282mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2283minor-latin'>=1</span></b>, <span class=GramE><b style='mso-bidi-font-weight:
2284normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2285minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>My=</span></b></span><b
2286style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2287mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2288minor-latin'>1</span></b> and clear any refinement flags in both phases (see <b
2289style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2290mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2291minor-latin'>General</span></b> &amp; <b style='mso-bidi-font-weight:normal'><span
2292style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2293mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Atoms</span></b>
2294for both phases). Do <b style='mso-bidi-font-weight:normal'><span
2295style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2296mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Calculate/Refine</span></b>
2297from the main menu; <span class=SpellE>wR</span> is ~39%. Next, set the <b
2298style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2299mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2300minor-latin'>M</span></b> refinement flag for the magnetic Cr atom and repeat <b
2301style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2302mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2303minor-latin'>Calculate/Refine</span></b>; <span class=SpellE>wR</span> drops to
2304~37%. Most importantly, <span class=SpellE>Mx</span> is close to zero and <span
2305class=GramE>My</span> ~2.3. Add the sample displacement parameters (set radius
2306to <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2307mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2308minor-latin'>1000</span></b>) and refine again. <span class=SpellE><span
2309class=GramE>wR</span></span> drops to ~ 23% which is much better than a similar
2310refinement for #40 (~ 28%). </p>
2311
2312<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2313 id="Picture_x0020_31" o:spid="_x0000_i1033" type="#_x0000_t75" style='width:358.5pt;
2314 height:366.75pt;visibility:visible;mso-wrap-style:square'>
2315 <v:imagedata src="Magnetic-II_files/image075.png" o:title=""/>
2316</v:shape><![endif]--><![if !vml]><img border=0 width=478 height=489
2317src="Magnetic-II_files/image102.png" v:shapes="Picture_x0020_31"><![endif]></span></p>
2318
2319<p class=MsoNormal>Moreover, the 001 magnetic reflection has considerable
2320calculated intensity; the overall fit is pretty good (except for perhaps
2321lattice parameters). Next we will complete the refinement using this solution.</p>
2322
2323<h3>Step 8. Complete refinement of structure #43 (<span class=SpellE>Pnn’m</span>)
2324for Cr<sub>2</sub>WO<sub>6</sub></h3>
2325
2326<p class=MsoNormal>From what we noticed about the initial refinement for this
2327solution, <span class=SpellE>Mx</span>=0 and needs to be held there. So select
2328the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2329mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2330minor-latin'>Atoms</span></b> tab for the magnetic phase</p>
2331
2332<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2333 id="Picture_x0020_32" o:spid="_x0000_i1032" type="#_x0000_t75" style='width:468pt;
2334 height:90.75pt;visibility:visible;mso-wrap-style:square'>
2335 <v:imagedata src="Magnetic-II_files/image081.png" o:title=""/>
2336</v:shape><![endif]--><![if !vml]><img border=0 width=624 height=121
2337src="Magnetic-II_files/image103.png" v:shapes="Picture_x0020_32"><![endif]></span></p>
2338
2339<p class=MsoNormal>Set <span class=SpellE><b style='mso-bidi-font-weight:normal'><span
2340style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2341mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Mx</span></b></span><b
2342style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2343mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2344minor-latin'>=0</span></b>. Next, select the <b style='mso-bidi-font-weight:
2345normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2346minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>General</span></b>
2347tab for each phase and check the <b style='mso-bidi-font-weight:normal'><span
2348style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2349mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Refine unit
2350cell</span></b> box for each. Next, we have to set the hold on <span
2351class=SpellE>Mx</span>; select <b style='mso-bidi-font-weight:normal'><span
2352style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2353mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Constraints</span></b></p>
2354
2355<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2356 id="Picture_x0020_33" o:spid="_x0000_i1031" type="#_x0000_t75" style='width:362.25pt;
2357 height:132.75pt;visibility:visible;mso-wrap-style:square'>
2358 <v:imagedata src="Magnetic-II_files/image083.png" o:title=""/>
2359</v:shape><![endif]--><![if !vml]><img border=0 width=483 height=177
2360src="Magnetic-II_files/image104.png" v:shapes="Picture_x0020_33"><![endif]></span></p>
2361
2362<p class=MsoNormal>We see this error message. 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>
2365and view the constraints list</p>
2366
2367<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2368 id="Picture_x0020_35" o:spid="_x0000_i1030" type="#_x0000_t75" style='width:361.5pt;
2369 height:201pt;visibility:visible;mso-wrap-style:square'>
2370 <v:imagedata src="Magnetic-II_files/image085.png" o:title=""/>
2371</v:shape><![endif]--><![if !vml]><img border=0 width=482 height=268
2372src="Magnetic-II_files/image105.png" v:shapes="Picture_x0020_35"><![endif]></span></p>
2373
2374<p class=MsoNormal>The problem here is that the constraints generator doesn’t
2375recognize that the tetragonal A1 (= b*<sup>2</sup>) is not an independent
2376parameter and thus cannot be used to constrain its orthorhombic counterpart. To
2377fix this we have to delete the offending constraint and insert a new one tying
2378the two orthorhombic (A0 &amp; A1) together. First, <span class=GramE><b
2379style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2380mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2381minor-latin'>Delete</span></b></span> the one marked in yellow</p>
2382
2383<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2384 id="Picture_x0020_36" o:spid="_x0000_i1029" type="#_x0000_t75" style='width:356.25pt;
2385 height:198.75pt;visibility:visible;mso-wrap-style:square'>
2386 <v:imagedata src="Magnetic-II_files/image087.png" o:title=""/>
2387</v:shape><![endif]--><![if !vml]><img border=0 width=475 height=265
2388src="Magnetic-II_files/image106.png" v:shapes="Picture_x0020_36"><![endif]></span></p>
2389
2390<p class=MsoNormal>Next do <b style='mso-bidi-font-weight:normal'><span
2391style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2392mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Edit Constr<span
2393class=GramE>./</span>Add equivalence</span></b> and select <b style='mso-bidi-font-weight:
2394normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2395minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>1::A0</span></b>
2396in the 1<sup>st</sup> popup and then <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'>1::A1</span></b>
2399in the second (you may have to navigate away from Constraints and then back
2400before the Add – a known bug). If successful the Constraints should look like</p>
2401
2402<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2403 id="Picture_x0020_37" o:spid="_x0000_i1028" type="#_x0000_t75" style='width:359.25pt;
2404 height:172.5pt;visibility:visible;mso-wrap-style:square'>
2405 <v:imagedata src="Magnetic-II_files/image089.png" o:title=""/>
2406</v:shape><![endif]--><![if !vml]><img border=0 width=479 height=230
2407src="Magnetic-II_files/image107.png" v:shapes="Picture_x0020_37"><![endif]></span></p>
2408
2409<p class=MsoNormal>Notice the last constraint which ties the two normally
2410inequivalent orthorhombic metric tensor elements together. Now finally add the
2411hold on <span class=SpellE>Mx</span>; Do <b style='mso-bidi-font-weight:normal'><span
2412style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2413mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Edit Constr<span
2414class=GramE>./</span>Add hold</span></b>; select <b style='mso-bidi-font-weight:
2415normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2416minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>1::AMx:0</span></b>.
2417The constraints should look like</p>
2418
2419<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2420 id="Picture_x0020_38" o:spid="_x0000_i1027" type="#_x0000_t75" style='width:358.5pt;
2421 height:186.75pt;visibility:visible;mso-wrap-style:square'>
2422 <v:imagedata src="Magnetic-II_files/image091.png" o:title=""/>
2423</v:shape><![endif]--><![if !vml]><img border=0 width=478 height=249
2424src="Magnetic-II_files/image108.png" v:shapes="Picture_x0020_38"><![endif]></span></p>
2425
2426<p class=MsoNormal>Now do <b style='mso-bidi-font-weight:normal'><span
2427style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2428mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Calculate/Refine</span></b>;
2429the residual immediately drops to 12.2%. Finally, add refinement of atom
2430positions and <span class=SpellE>Uisos</span> to both phases and repeat <b
2431style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2432mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2433minor-latin'>Calculate/Refine</span></b>. My residual is 11.75% and the plot
2434shows a nice fit for this magnetic structure</p>
2435
2436<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2437 id="Picture_x0020_39" o:spid="_x0000_i1026" type="#_x0000_t75" style='width:358.5pt;
2438 height:369pt;visibility:visible;mso-wrap-style:square'>
2439 <v:imagedata src="Magnetic-II_files/image093.png" o:title=""/>
2440</v:shape><![endif]--><![if !vml]><img border=0 width=478 height=492
2441src="Magnetic-II_files/image109.png" v:shapes="Picture_x0020_39"><![endif]></span></p>
2442
2443<p class=MsoNormal>The remaining misfits are from some contaminating phase(s)
2444because they are not indexed by either the chemical or magnetic phases. A bit
2445more improvement can be made by using 6 background terms and including the <b
2446style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2447mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2448minor-latin'>U</span></b>, <b style='mso-bidi-font-weight:normal'><span
2449style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2450mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>V</span></b>,
2451<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2452mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2453minor-latin'>W</span></b> and <b style='mso-bidi-font-weight:normal'><span
2454style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2455mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>SH/L</span></b>
2456instrument parameter coefficients. My <span class=SpellE>wR</span> was ~11%.
2457The magnetic structure is</p>
2458
2459<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2460 id="Picture_x0020_40" o:spid="_x0000_i1025" type="#_x0000_t75" style='width:5in;
2461 height:370.5pt;visibility:visible;mso-wrap-style:square'>
2462 <v:imagedata src="Magnetic-II_files/image095.png" o:title=""/>
2463</v:shape><![endif]--><![if !vml]><img border=0 width=480 height=494
2464src="Magnetic-II_files/image110.png" v:shapes="Picture_x0020_40"><![endif]></span></p>
2465
2466<p class=MsoNormal>The Cr magnetic moment (m<sub>y</sub>) = 2.35(2) shown in <b
2467style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2468mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2469minor-latin'>Cr2WO6 mag_43.lst</span></b>. Notice that the chemical space group
2470is tetragonal; although the effect is very small, the magnetic ordering will reduce
2471the chemical cell symmetry to match the magnetic symmetry. The analysis
2472presented here gives the proper subgroup needed for this description, <span
2473class=SpellE>Pnnm</span>, along with the transformation (<span class=SpellE>a<span
2474class=GramE>,b,c</span></span>)+0,0,0. In the present description, our
2475constraints force the orthorhombic magnetic structure to have the same metrics
2476as a tetragonal description of the chemical cell. This concludes this tutorial;
2477you may wish to save the project.</p>
2478
2479</div>
2480
2481</body>
2482
2483</html>
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