source: Tutorials/Magnetic-II/Magnetic-II.htm @ 4631

Last change on this file since 4631 was 4457, checked in by toby, 18 months ago

add data link to tutorials

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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"
417   Name="List Paragraph"/>
418  <w:LsdException Locked="false" Priority="29" QFormat="true" Name="Quote"/>
419  <w:LsdException Locked="false" Priority="30" QFormat="true"
420   Name="Intense Quote"/>
421  <w:LsdException Locked="false" Priority="66" Name="Medium List 2 Accent 1"/>
422  <w:LsdException Locked="false" Priority="67" Name="Medium Grid 1 Accent 1"/>
423  <w:LsdException Locked="false" Priority="68" Name="Medium Grid 2 Accent 1"/>
424  <w:LsdException Locked="false" Priority="69" Name="Medium Grid 3 Accent 1"/>
425  <w:LsdException Locked="false" Priority="70" Name="Dark List Accent 1"/>
426  <w:LsdException Locked="false" Priority="71" Name="Colorful Shading Accent 1"/>
427  <w:LsdException Locked="false" Priority="72" Name="Colorful List Accent 1"/>
428  <w:LsdException Locked="false" Priority="73" Name="Colorful Grid Accent 1"/>
429  <w:LsdException Locked="false" Priority="60" Name="Light Shading Accent 2"/>
430  <w:LsdException Locked="false" Priority="61" Name="Light List Accent 2"/>
431  <w:LsdException Locked="false" Priority="62" Name="Light Grid Accent 2"/>
432  <w:LsdException Locked="false" Priority="63" Name="Medium Shading 1 Accent 2"/>
433  <w:LsdException Locked="false" Priority="64" Name="Medium Shading 2 Accent 2"/>
434  <w:LsdException Locked="false" Priority="65" Name="Medium List 1 Accent 2"/>
435  <w:LsdException Locked="false" Priority="66" Name="Medium List 2 Accent 2"/>
436  <w:LsdException Locked="false" Priority="67" Name="Medium Grid 1 Accent 2"/>
437  <w:LsdException Locked="false" Priority="68" Name="Medium Grid 2 Accent 2"/>
438  <w:LsdException Locked="false" Priority="69" Name="Medium Grid 3 Accent 2"/>
439  <w:LsdException Locked="false" Priority="70" Name="Dark List Accent 2"/>
440  <w:LsdException Locked="false" Priority="71" Name="Colorful Shading Accent 2"/>
441  <w:LsdException Locked="false" Priority="72" Name="Colorful List Accent 2"/>
442  <w:LsdException Locked="false" Priority="73" Name="Colorful Grid Accent 2"/>
443  <w:LsdException Locked="false" Priority="60" Name="Light Shading Accent 3"/>
444  <w:LsdException Locked="false" Priority="61" Name="Light List Accent 3"/>
445  <w:LsdException Locked="false" Priority="62" Name="Light Grid Accent 3"/>
446  <w:LsdException Locked="false" Priority="63" Name="Medium Shading 1 Accent 3"/>
447  <w:LsdException Locked="false" Priority="64" Name="Medium Shading 2 Accent 3"/>
448  <w:LsdException Locked="false" Priority="65" Name="Medium List 1 Accent 3"/>
449  <w:LsdException Locked="false" Priority="66" Name="Medium List 2 Accent 3"/>
450  <w:LsdException Locked="false" Priority="67" Name="Medium Grid 1 Accent 3"/>
451  <w:LsdException Locked="false" Priority="68" Name="Medium Grid 2 Accent 3"/>
452  <w:LsdException Locked="false" Priority="69" Name="Medium Grid 3 Accent 3"/>
453  <w:LsdException Locked="false" Priority="70" Name="Dark List Accent 3"/>
454  <w:LsdException Locked="false" Priority="71" Name="Colorful Shading Accent 3"/>
455  <w:LsdException Locked="false" Priority="72" Name="Colorful List Accent 3"/>
456  <w:LsdException Locked="false" Priority="73" Name="Colorful Grid Accent 3"/>
457  <w:LsdException Locked="false" Priority="60" Name="Light Shading Accent 4"/>
458  <w:LsdException Locked="false" Priority="61" Name="Light List Accent 4"/>
459  <w:LsdException Locked="false" Priority="62" Name="Light Grid Accent 4"/>
460  <w:LsdException Locked="false" Priority="63" Name="Medium Shading 1 Accent 4"/>
461  <w:LsdException Locked="false" Priority="64" Name="Medium Shading 2 Accent 4"/>
462  <w:LsdException Locked="false" Priority="65" Name="Medium List 1 Accent 4"/>
463  <w:LsdException Locked="false" Priority="66" Name="Medium List 2 Accent 4"/>
464  <w:LsdException Locked="false" Priority="67" Name="Medium Grid 1 Accent 4"/>
465  <w:LsdException Locked="false" Priority="68" Name="Medium Grid 2 Accent 4"/>
466  <w:LsdException Locked="false" Priority="69" Name="Medium Grid 3 Accent 4"/>
467  <w:LsdException Locked="false" Priority="70" Name="Dark List Accent 4"/>
468  <w:LsdException Locked="false" Priority="71" Name="Colorful Shading Accent 4"/>
469  <w:LsdException Locked="false" Priority="72" Name="Colorful List Accent 4"/>
470  <w:LsdException Locked="false" Priority="73" Name="Colorful Grid Accent 4"/>
471  <w:LsdException Locked="false" Priority="60" Name="Light Shading Accent 5"/>
472  <w:LsdException Locked="false" Priority="61" Name="Light List Accent 5"/>
473  <w:LsdException Locked="false" Priority="62" Name="Light Grid Accent 5"/>
474  <w:LsdException Locked="false" Priority="63" Name="Medium Shading 1 Accent 5"/>
475  <w:LsdException Locked="false" Priority="64" Name="Medium Shading 2 Accent 5"/>
476  <w:LsdException Locked="false" Priority="65" Name="Medium List 1 Accent 5"/>
477  <w:LsdException Locked="false" Priority="66" Name="Medium List 2 Accent 5"/>
478  <w:LsdException Locked="false" Priority="67" Name="Medium Grid 1 Accent 5"/>
479  <w:LsdException Locked="false" Priority="68" Name="Medium Grid 2 Accent 5"/>
480  <w:LsdException Locked="false" Priority="69" Name="Medium Grid 3 Accent 5"/>
481  <w:LsdException Locked="false" Priority="70" Name="Dark List Accent 5"/>
482  <w:LsdException Locked="false" Priority="71" Name="Colorful Shading Accent 5"/>
483  <w:LsdException Locked="false" Priority="72" Name="Colorful List Accent 5"/>
484  <w:LsdException Locked="false" Priority="73" Name="Colorful Grid Accent 5"/>
485  <w:LsdException Locked="false" Priority="60" Name="Light Shading Accent 6"/>
486  <w:LsdException Locked="false" Priority="61" Name="Light List Accent 6"/>
487  <w:LsdException Locked="false" Priority="62" Name="Light Grid Accent 6"/>
488  <w:LsdException Locked="false" Priority="63" Name="Medium Shading 1 Accent 6"/>
489  <w:LsdException Locked="false" Priority="64" Name="Medium Shading 2 Accent 6"/>
490  <w:LsdException Locked="false" Priority="65" Name="Medium List 1 Accent 6"/>
491  <w:LsdException Locked="false" Priority="66" Name="Medium List 2 Accent 6"/>
492  <w:LsdException Locked="false" Priority="67" Name="Medium Grid 1 Accent 6"/>
493  <w:LsdException Locked="false" Priority="68" Name="Medium Grid 2 Accent 6"/>
494  <w:LsdException Locked="false" Priority="69" Name="Medium Grid 3 Accent 6"/>
495  <w:LsdException Locked="false" Priority="70" Name="Dark List Accent 6"/>
496  <w:LsdException Locked="false" Priority="71" Name="Colorful Shading Accent 6"/>
497  <w:LsdException Locked="false" Priority="72" Name="Colorful List Accent 6"/>
498  <w:LsdException Locked="false" Priority="73" Name="Colorful Grid Accent 6"/>
499  <w:LsdException Locked="false" Priority="19" QFormat="true"
500   Name="Subtle Emphasis"/>
501  <w:LsdException Locked="false" Priority="21" QFormat="true"
502   Name="Intense Emphasis"/>
503  <w:LsdException Locked="false" Priority="31" QFormat="true"
504   Name="Subtle Reference"/>
505  <w:LsdException Locked="false" Priority="32" QFormat="true"
506   Name="Intense Reference"/>
507  <w:LsdException Locked="false" Priority="33" QFormat="true" Name="Book Title"/>
508  <w:LsdException Locked="false" Priority="37" SemiHidden="true"
509   UnhideWhenUsed="true" Name="Bibliography"/>
510  <w:LsdException Locked="false" Priority="39" SemiHidden="true"
511   UnhideWhenUsed="true" QFormat="true" Name="TOC Heading"/>
512  <w:LsdException Locked="false" Priority="41" Name="Plain Table 1"/>
513  <w:LsdException Locked="false" Priority="42" Name="Plain Table 2"/>
514  <w:LsdException Locked="false" Priority="43" Name="Plain Table 3"/>
515  <w:LsdException Locked="false" Priority="44" Name="Plain Table 4"/>
516  <w:LsdException Locked="false" Priority="45" Name="Plain Table 5"/>
517  <w:LsdException Locked="false" Priority="40" Name="Grid Table Light"/>
518  <w:LsdException Locked="false" Priority="46" Name="Grid Table 1 Light"/>
519  <w:LsdException Locked="false" Priority="47" Name="Grid Table 2"/>
520  <w:LsdException Locked="false" Priority="48" Name="Grid Table 3"/>
521  <w:LsdException Locked="false" Priority="49" Name="Grid Table 4"/>
522  <w:LsdException Locked="false" Priority="50" Name="Grid Table 5 Dark"/>
523  <w:LsdException Locked="false" Priority="51" Name="Grid Table 6 Colorful"/>
524  <w:LsdException Locked="false" Priority="52" Name="Grid Table 7 Colorful"/>
525  <w:LsdException Locked="false" Priority="46"
526   Name="Grid Table 1 Light Accent 1"/>
527  <w:LsdException Locked="false" Priority="47" Name="Grid Table 2 Accent 1"/>
528  <w:LsdException Locked="false" Priority="48" Name="Grid Table 3 Accent 1"/>
529  <w:LsdException Locked="false" Priority="49" Name="Grid Table 4 Accent 1"/>
530  <w:LsdException Locked="false" Priority="50" Name="Grid Table 5 Dark Accent 1"/>
531  <w:LsdException Locked="false" Priority="51"
532   Name="Grid Table 6 Colorful Accent 1"/>
533  <w:LsdException Locked="false" Priority="52"
534   Name="Grid Table 7 Colorful Accent 1"/>
535  <w:LsdException Locked="false" Priority="46"
536   Name="Grid Table 1 Light Accent 2"/>
537  <w:LsdException Locked="false" Priority="47" Name="Grid Table 2 Accent 2"/>
538  <w:LsdException Locked="false" Priority="48" Name="Grid Table 3 Accent 2"/>
539  <w:LsdException Locked="false" Priority="49" Name="Grid Table 4 Accent 2"/>
540  <w:LsdException Locked="false" Priority="50" Name="Grid Table 5 Dark Accent 2"/>
541  <w:LsdException Locked="false" Priority="51"
542   Name="Grid Table 6 Colorful Accent 2"/>
543  <w:LsdException Locked="false" Priority="52"
544   Name="Grid Table 7 Colorful Accent 2"/>
545  <w:LsdException Locked="false" Priority="46"
546   Name="Grid Table 1 Light Accent 3"/>
547  <w:LsdException Locked="false" Priority="47" Name="Grid Table 2 Accent 3"/>
548  <w:LsdException Locked="false" Priority="48" Name="Grid Table 3 Accent 3"/>
549  <w:LsdException Locked="false" Priority="49" Name="Grid Table 4 Accent 3"/>
550  <w:LsdException Locked="false" Priority="50" Name="Grid Table 5 Dark Accent 3"/>
551  <w:LsdException Locked="false" Priority="51"
552   Name="Grid Table 6 Colorful Accent 3"/>
553  <w:LsdException Locked="false" Priority="52"
554   Name="Grid Table 7 Colorful Accent 3"/>
555  <w:LsdException Locked="false" Priority="46"
556   Name="Grid Table 1 Light Accent 4"/>
557  <w:LsdException Locked="false" Priority="47" Name="Grid Table 2 Accent 4"/>
558  <w:LsdException Locked="false" Priority="48" Name="Grid Table 3 Accent 4"/>
559  <w:LsdException Locked="false" Priority="49" Name="Grid Table 4 Accent 4"/>
560  <w:LsdException Locked="false" Priority="50" Name="Grid Table 5 Dark Accent 4"/>
561  <w:LsdException Locked="false" Priority="51"
562   Name="Grid Table 6 Colorful Accent 4"/>
563  <w:LsdException Locked="false" Priority="52"
564   Name="Grid Table 7 Colorful Accent 4"/>
565  <w:LsdException Locked="false" Priority="46"
566   Name="Grid Table 1 Light Accent 5"/>
567  <w:LsdException Locked="false" Priority="47" Name="Grid Table 2 Accent 5"/>
568  <w:LsdException Locked="false" Priority="48" Name="Grid Table 3 Accent 5"/>
569  <w:LsdException Locked="false" Priority="49" Name="Grid Table 4 Accent 5"/>
570  <w:LsdException Locked="false" Priority="50" Name="Grid Table 5 Dark Accent 5"/>
571  <w:LsdException Locked="false" Priority="51"
572   Name="Grid Table 6 Colorful Accent 5"/>
573  <w:LsdException Locked="false" Priority="52"
574   Name="Grid Table 7 Colorful Accent 5"/>
575  <w:LsdException Locked="false" Priority="46"
576   Name="Grid Table 1 Light Accent 6"/>
577  <w:LsdException Locked="false" Priority="47" Name="Grid Table 2 Accent 6"/>
578  <w:LsdException Locked="false" Priority="48" Name="Grid Table 3 Accent 6"/>
579  <w:LsdException Locked="false" Priority="49" Name="Grid Table 4 Accent 6"/>
580  <w:LsdException Locked="false" Priority="50" Name="Grid Table 5 Dark Accent 6"/>
581  <w:LsdException Locked="false" Priority="51"
582   Name="Grid Table 6 Colorful Accent 6"/>
583  <w:LsdException Locked="false" Priority="52"
584   Name="Grid Table 7 Colorful Accent 6"/>
585  <w:LsdException Locked="false" Priority="46" Name="List Table 1 Light"/>
586  <w:LsdException Locked="false" Priority="47" Name="List Table 2"/>
587  <w:LsdException Locked="false" Priority="48" Name="List Table 3"/>
588  <w:LsdException Locked="false" Priority="49" Name="List Table 4"/>
589  <w:LsdException Locked="false" Priority="50" Name="List Table 5 Dark"/>
590  <w:LsdException Locked="false" Priority="51" Name="List Table 6 Colorful"/>
591  <w:LsdException Locked="false" Priority="52" Name="List Table 7 Colorful"/>
592  <w:LsdException Locked="false" Priority="46"
593   Name="List Table 1 Light Accent 1"/>
594  <w:LsdException Locked="false" Priority="47" Name="List Table 2 Accent 1"/>
595  <w:LsdException Locked="false" Priority="48" Name="List Table 3 Accent 1"/>
596  <w:LsdException Locked="false" Priority="49" Name="List Table 4 Accent 1"/>
597  <w:LsdException Locked="false" Priority="50" Name="List Table 5 Dark Accent 1"/>
598  <w:LsdException Locked="false" Priority="51"
599   Name="List Table 6 Colorful Accent 1"/>
600  <w:LsdException Locked="false" Priority="52"
601   Name="List Table 7 Colorful Accent 1"/>
602  <w:LsdException Locked="false" Priority="46"
603   Name="List Table 1 Light Accent 2"/>
604  <w:LsdException Locked="false" Priority="47" Name="List Table 2 Accent 2"/>
605  <w:LsdException Locked="false" Priority="48" Name="List Table 3 Accent 2"/>
606  <w:LsdException Locked="false" Priority="49" Name="List Table 4 Accent 2"/>
607  <w:LsdException Locked="false" Priority="50" Name="List Table 5 Dark Accent 2"/>
608  <w:LsdException Locked="false" Priority="51"
609   Name="List Table 6 Colorful Accent 2"/>
610  <w:LsdException Locked="false" Priority="52"
611   Name="List Table 7 Colorful Accent 2"/>
612  <w:LsdException Locked="false" Priority="46"
613   Name="List Table 1 Light Accent 3"/>
614  <w:LsdException Locked="false" Priority="47" Name="List Table 2 Accent 3"/>
615  <w:LsdException Locked="false" Priority="48" Name="List Table 3 Accent 3"/>
616  <w:LsdException Locked="false" Priority="49" Name="List Table 4 Accent 3"/>
617  <w:LsdException Locked="false" Priority="50" Name="List Table 5 Dark Accent 3"/>
618  <w:LsdException Locked="false" Priority="51"
619   Name="List Table 6 Colorful Accent 3"/>
620  <w:LsdException Locked="false" Priority="52"
621   Name="List Table 7 Colorful Accent 3"/>
622  <w:LsdException Locked="false" Priority="46"
623   Name="List Table 1 Light Accent 4"/>
624  <w:LsdException Locked="false" Priority="47" Name="List Table 2 Accent 4"/>
625  <w:LsdException Locked="false" Priority="48" Name="List Table 3 Accent 4"/>
626  <w:LsdException Locked="false" Priority="49" Name="List Table 4 Accent 4"/>
627  <w:LsdException Locked="false" Priority="50" Name="List Table 5 Dark Accent 4"/>
628  <w:LsdException Locked="false" Priority="51"
629   Name="List Table 6 Colorful Accent 4"/>
630  <w:LsdException Locked="false" Priority="52"
631   Name="List Table 7 Colorful Accent 4"/>
632  <w:LsdException Locked="false" Priority="46"
633   Name="List Table 1 Light Accent 5"/>
634  <w:LsdException Locked="false" Priority="47" Name="List Table 2 Accent 5"/>
635  <w:LsdException Locked="false" Priority="48" Name="List Table 3 Accent 5"/>
636  <w:LsdException Locked="false" Priority="49" Name="List Table 4 Accent 5"/>
637  <w:LsdException Locked="false" Priority="50" Name="List Table 5 Dark Accent 5"/>
638  <w:LsdException Locked="false" Priority="51"
639   Name="List Table 6 Colorful Accent 5"/>
640  <w:LsdException Locked="false" Priority="52"
641   Name="List Table 7 Colorful Accent 5"/>
642  <w:LsdException Locked="false" Priority="46"
643   Name="List Table 1 Light Accent 6"/>
644  <w:LsdException Locked="false" Priority="47" Name="List Table 2 Accent 6"/>
645  <w:LsdException Locked="false" Priority="48" Name="List Table 3 Accent 6"/>
646  <w:LsdException Locked="false" Priority="49" Name="List Table 4 Accent 6"/>
647  <w:LsdException Locked="false" Priority="50" Name="List Table 5 Dark Accent 6"/>
648  <w:LsdException Locked="false" Priority="51"
649   Name="List Table 6 Colorful Accent 6"/>
650  <w:LsdException Locked="false" Priority="52"
651   Name="List Table 7 Colorful Accent 6"/>
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783        {mso-style-noshow:yes;
784        mso-style-priority:99;
785        color:#954F72;
786        mso-themecolor:followedhyperlink;
787        text-decoration:underline;
788        text-underline:single;}
789p.MsoListParagraph, li.MsoListParagraph, div.MsoListParagraph
790        {mso-style-priority:34;
791        mso-style-unhide:no;
792        mso-style-qformat:yes;
793        margin-top:0in;
794        margin-right:0in;
795        margin-bottom:0in;
796        margin-left:.5in;
797        margin-bottom:.0001pt;
798        mso-add-space:auto;
799        mso-pagination:widow-orphan;
800        font-size:12.0pt;
801        font-family:"Times New Roman",serif;
802        mso-fareast-font-family:"Times New Roman";
803        mso-fareast-theme-font:minor-fareast;}
804p.MsoListParagraphCxSpFirst, li.MsoListParagraphCxSpFirst, div.MsoListParagraphCxSpFirst
805        {mso-style-priority:34;
806        mso-style-unhide:no;
807        mso-style-qformat:yes;
808        mso-style-type:export-only;
809        margin-top:0in;
810        margin-right:0in;
811        margin-bottom:0in;
812        margin-left:.5in;
813        margin-bottom:.0001pt;
814        mso-add-space:auto;
815        mso-pagination:widow-orphan;
816        font-size:12.0pt;
817        font-family:"Times New Roman",serif;
818        mso-fareast-font-family:"Times New Roman";
819        mso-fareast-theme-font:minor-fareast;}
820p.MsoListParagraphCxSpMiddle, li.MsoListParagraphCxSpMiddle, div.MsoListParagraphCxSpMiddle
821        {mso-style-priority:34;
822        mso-style-unhide:no;
823        mso-style-qformat:yes;
824        mso-style-type:export-only;
825        margin-top:0in;
826        margin-right:0in;
827        margin-bottom:0in;
828        margin-left:.5in;
829        margin-bottom:.0001pt;
830        mso-add-space:auto;
831        mso-pagination:widow-orphan;
832        font-size:12.0pt;
833        font-family:"Times New Roman",serif;
834        mso-fareast-font-family:"Times New Roman";
835        mso-fareast-theme-font:minor-fareast;}
836p.MsoListParagraphCxSpLast, li.MsoListParagraphCxSpLast, div.MsoListParagraphCxSpLast
837        {mso-style-priority:34;
838        mso-style-unhide:no;
839        mso-style-qformat:yes;
840        mso-style-type:export-only;
841        margin-top:0in;
842        margin-right:0in;
843        margin-bottom:0in;
844        margin-left:.5in;
845        margin-bottom:.0001pt;
846        mso-add-space:auto;
847        mso-pagination:widow-orphan;
848        font-size:12.0pt;
849        font-family:"Times New Roman",serif;
850        mso-fareast-font-family:"Times New Roman";
851        mso-fareast-theme-font:minor-fareast;}
852span.Heading1Char
853        {mso-style-name:"Heading 1 Char";
854        mso-style-priority:9;
855        mso-style-unhide:no;
856        mso-style-locked:yes;
857        mso-style-link:"Heading 1";
858        mso-ansi-font-size:24.0pt;
859        mso-bidi-font-size:24.0pt;
860        font-family:"Times New Roman",serif;
861        mso-ascii-font-family:"Times New Roman";
862        mso-fareast-font-family:"Times New Roman";
863        mso-fareast-theme-font:minor-fareast;
864        mso-hansi-font-family:"Times New Roman";
865        mso-bidi-font-family:"Times New Roman";
866        mso-font-kerning:18.0pt;
867        font-weight:bold;}
868span.Heading2Char
869        {mso-style-name:"Heading 2 Char";
870        mso-style-noshow:yes;
871        mso-style-priority:9;
872        mso-style-unhide:no;
873        mso-style-locked:yes;
874        mso-style-link:"Heading 2";
875        mso-ansi-font-size:18.0pt;
876        mso-bidi-font-size:18.0pt;
877        font-family:"Times New Roman",serif;
878        mso-ascii-font-family:"Times New Roman";
879        mso-fareast-font-family:"Times New Roman";
880        mso-fareast-theme-font:minor-fareast;
881        mso-hansi-font-family:"Times New Roman";
882        mso-bidi-font-family:"Times New Roman";
883        font-weight:bold;}
884span.Heading3Char
885        {mso-style-name:"Heading 3 Char";
886        mso-style-noshow:yes;
887        mso-style-priority:9;
888        mso-style-unhide:no;
889        mso-style-locked:yes;
890        mso-style-link:"Heading 3";
891        mso-ansi-font-size:12.0pt;
892        mso-bidi-font-size:12.0pt;
893        font-family:"Calibri Light",sans-serif;
894        mso-ascii-font-family:"Calibri Light";
895        mso-ascii-theme-font:major-latin;
896        mso-fareast-font-family:"Times New Roman";
897        mso-fareast-theme-font:major-fareast;
898        mso-hansi-font-family:"Calibri Light";
899        mso-hansi-theme-font:major-latin;
900        mso-bidi-font-family:"Times New Roman";
901        mso-bidi-theme-font:major-bidi;
902        color:#1F4D78;
903        mso-themecolor:accent1;
904        mso-themeshade:127;}
905span.Heading5Char
906        {mso-style-name:"Heading 5 Char";
907        mso-style-noshow:yes;
908        mso-style-priority:9;
909        mso-style-unhide:no;
910        mso-style-locked:yes;
911        mso-style-link:"Heading 5";
912        mso-ansi-font-size:12.0pt;
913        mso-bidi-font-size:12.0pt;
914        font-family:"Calibri Light",sans-serif;
915        mso-ascii-font-family:"Calibri Light";
916        mso-ascii-theme-font:major-latin;
917        mso-fareast-font-family:"Times New Roman";
918        mso-fareast-theme-font:major-fareast;
919        mso-hansi-font-family:"Calibri Light";
920        mso-hansi-theme-font:major-latin;
921        mso-bidi-font-family:"Times New Roman";
922        mso-bidi-theme-font:major-bidi;
923        color:#2E74B5;
924        mso-themecolor:accent1;
925        mso-themeshade:191;}
926p.msonormal0, li.msonormal0, div.msonormal0
927        {mso-style-name:msonormal;
928        mso-style-unhide:no;
929        mso-margin-top-alt:auto;
930        margin-right:0in;
931        mso-margin-bottom-alt:auto;
932        margin-left:0in;
933        mso-pagination:widow-orphan;
934        font-size:12.0pt;
935        font-family:"Times New Roman",serif;
936        mso-fareast-font-family:"Times New Roman";
937        mso-fareast-theme-font:minor-fareast;}
938span.SpellE
939        {mso-style-name:"";
940        mso-spl-e:yes;}
941span.GramE
942        {mso-style-name:"";
943        mso-gram-e:yes;}
944.MsoChpDefault
945        {mso-style-type:export-only;
946        mso-default-props:yes;
947        font-size:10.0pt;
948        mso-ansi-font-size:10.0pt;
949        mso-bidi-font-size:10.0pt;
950        font-family:"Calibri",sans-serif;
951        mso-ascii-font-family:Calibri;
952        mso-ascii-theme-font:minor-latin;
953        mso-fareast-font-family:Calibri;
954        mso-fareast-theme-font:minor-latin;
955        mso-hansi-font-family:Calibri;
956        mso-hansi-theme-font:minor-latin;
957        mso-bidi-font-family:"Times New Roman";
958        mso-bidi-theme-font:minor-bidi;}
959@page WordSection1
960        {size:8.5in 11.0in;
961        margin:1.0in 1.0in 1.0in 1.0in;
962        mso-header-margin:.5in;
963        mso-footer-margin:.5in;
964        mso-paper-source:0;}
965div.WordSection1
966        {page:WordSection1;}
967 /* List Definitions */
968 @list l0
969        {mso-list-id:202911215;
970        mso-list-type:hybrid;
971        mso-list-template-ids:-373133466 -1909277668 67698713 67698715 67698703 67698713 67698715 67698703 67698713 67698715;}
972@list l0:level1
973        {mso-level-tab-stop:none;
974        mso-level-number-position:left;
975        margin-left:.25in;
976        text-indent:-.25in;}
977@list l0:level2
978        {mso-level-number-format:alpha-lower;
979        mso-level-tab-stop:none;
980        mso-level-number-position:left;
981        margin-left:.75in;
982        text-indent:-.25in;}
983@list l0:level3
984        {mso-level-number-format:roman-lower;
985        mso-level-tab-stop:none;
986        mso-level-number-position:right;
987        margin-left:1.25in;
988        text-indent:-9.0pt;}
989@list l0:level4
990        {mso-level-tab-stop:none;
991        mso-level-number-position:left;
992        margin-left:1.75in;
993        text-indent:-.25in;}
994@list l0:level5
995        {mso-level-number-format:alpha-lower;
996        mso-level-tab-stop:none;
997        mso-level-number-position:left;
998        margin-left:2.25in;
999        text-indent:-.25in;}
1000@list l0:level6
1001        {mso-level-number-format:roman-lower;
1002        mso-level-tab-stop:none;
1003        mso-level-number-position:right;
1004        margin-left:2.75in;
1005        text-indent:-9.0pt;}
1006@list l0:level7
1007        {mso-level-tab-stop:none;
1008        mso-level-number-position:left;
1009        margin-left:3.25in;
1010        text-indent:-.25in;}
1011@list l0:level8
1012        {mso-level-number-format:alpha-lower;
1013        mso-level-tab-stop:none;
1014        mso-level-number-position:left;
1015        margin-left:3.75in;
1016        text-indent:-.25in;}
1017@list l0:level9
1018        {mso-level-number-format:roman-lower;
1019        mso-level-tab-stop:none;
1020        mso-level-number-position:right;
1021        margin-left:4.25in;
1022        text-indent:-9.0pt;}
1023@list l1
1024        {mso-list-id:479426291;
1025        mso-list-type:hybrid;
1026        mso-list-template-ids:-161832190 67698703 67698713 67698715 67698703 67698713 67698715 67698703 67698713 67698715;}
1027@list l1:level1
1028        {mso-level-tab-stop:none;
1029        mso-level-number-position:left;
1030        text-indent:-.25in;}
1031@list l1:level2
1032        {mso-level-number-format:alpha-lower;
1033        mso-level-tab-stop:none;
1034        mso-level-number-position:left;
1035        text-indent:-.25in;}
1036@list l1:level3
1037        {mso-level-number-format:roman-lower;
1038        mso-level-tab-stop:none;
1039        mso-level-number-position:right;
1040        text-indent:-9.0pt;}
1041@list l1:level4
1042        {mso-level-tab-stop:none;
1043        mso-level-number-position:left;
1044        text-indent:-.25in;}
1045@list l1:level5
1046        {mso-level-number-format:alpha-lower;
1047        mso-level-tab-stop:none;
1048        mso-level-number-position:left;
1049        text-indent:-.25in;}
1050@list l1:level6
1051        {mso-level-number-format:roman-lower;
1052        mso-level-tab-stop:none;
1053        mso-level-number-position:right;
1054        text-indent:-9.0pt;}
1055@list l1:level7
1056        {mso-level-tab-stop:none;
1057        mso-level-number-position:left;
1058        text-indent:-.25in;}
1059@list l1:level8
1060        {mso-level-number-format:alpha-lower;
1061        mso-level-tab-stop:none;
1062        mso-level-number-position:left;
1063        text-indent:-.25in;}
1064@list l1:level9
1065        {mso-level-number-format:roman-lower;
1066        mso-level-tab-stop:none;
1067        mso-level-number-position:right;
1068        text-indent:-9.0pt;}
1069@list l2
1070        {mso-list-id:608973138;
1071        mso-list-type:hybrid;
1072        mso-list-template-ids:-1449999034 67698703 67698713 67698715 67698703 67698713 67698715 67698703 67698713 67698715;}
1073@list l2:level1
1074        {mso-level-tab-stop:none;
1075        mso-level-number-position:left;
1076        margin-left:.25in;
1077        text-indent:-.25in;}
1078@list l2:level2
1079        {mso-level-number-format:alpha-lower;
1080        mso-level-tab-stop:none;
1081        mso-level-number-position:left;
1082        margin-left:.75in;
1083        text-indent:-.25in;}
1084@list l2:level3
1085        {mso-level-number-format:roman-lower;
1086        mso-level-tab-stop:none;
1087        mso-level-number-position:right;
1088        margin-left:1.25in;
1089        text-indent:-9.0pt;}
1090@list l2:level4
1091        {mso-level-tab-stop:none;
1092        mso-level-number-position:left;
1093        margin-left:1.75in;
1094        text-indent:-.25in;}
1095@list l2:level5
1096        {mso-level-number-format:alpha-lower;
1097        mso-level-tab-stop:none;
1098        mso-level-number-position:left;
1099        margin-left:2.25in;
1100        text-indent:-.25in;}
1101@list l2:level6
1102        {mso-level-number-format:roman-lower;
1103        mso-level-tab-stop:none;
1104        mso-level-number-position:right;
1105        margin-left:2.75in;
1106        text-indent:-9.0pt;}
1107@list l2:level7
1108        {mso-level-tab-stop:none;
1109        mso-level-number-position:left;
1110        margin-left:3.25in;
1111        text-indent:-.25in;}
1112@list l2:level8
1113        {mso-level-number-format:alpha-lower;
1114        mso-level-tab-stop:none;
1115        mso-level-number-position:left;
1116        margin-left:3.75in;
1117        text-indent:-.25in;}
1118@list l2:level9
1119        {mso-level-number-format:roman-lower;
1120        mso-level-tab-stop:none;
1121        mso-level-number-position:right;
1122        margin-left:4.25in;
1123        text-indent:-9.0pt;}
1124@list l3
1125        {mso-list-id:974749577;
1126        mso-list-type:hybrid;
1127        mso-list-template-ids:-1793575708 67698703 67698713 67698715 67698703 67698713 67698715 67698703 67698713 67698715;}
1128@list l3:level1
1129        {mso-level-tab-stop:none;
1130        mso-level-number-position:left;
1131        margin-left:.75in;
1132        text-indent:-.25in;}
1133@list l3:level2
1134        {mso-level-number-format:alpha-lower;
1135        mso-level-tab-stop:none;
1136        mso-level-number-position:left;
1137        margin-left:1.25in;
1138        text-indent:-.25in;}
1139@list l3:level3
1140        {mso-level-number-format:roman-lower;
1141        mso-level-tab-stop:none;
1142        mso-level-number-position:right;
1143        margin-left:1.75in;
1144        text-indent:-9.0pt;}
1145@list l3:level4
1146        {mso-level-tab-stop:none;
1147        mso-level-number-position:left;
1148        margin-left:2.25in;
1149        text-indent:-.25in;}
1150@list l3:level5
1151        {mso-level-number-format:alpha-lower;
1152        mso-level-tab-stop:none;
1153        mso-level-number-position:left;
1154        margin-left:2.75in;
1155        text-indent:-.25in;}
1156@list l3:level6
1157        {mso-level-number-format:roman-lower;
1158        mso-level-tab-stop:none;
1159        mso-level-number-position:right;
1160        margin-left:3.25in;
1161        text-indent:-9.0pt;}
1162@list l3:level7
1163        {mso-level-tab-stop:none;
1164        mso-level-number-position:left;
1165        margin-left:3.75in;
1166        text-indent:-.25in;}
1167@list l3:level8
1168        {mso-level-number-format:alpha-lower;
1169        mso-level-tab-stop:none;
1170        mso-level-number-position:left;
1171        margin-left:4.25in;
1172        text-indent:-.25in;}
1173@list l3:level9
1174        {mso-level-number-format:roman-lower;
1175        mso-level-tab-stop:none;
1176        mso-level-number-position:right;
1177        margin-left:4.75in;
1178        text-indent:-9.0pt;}
1179@list l4
1180        {mso-list-id:1048064912;
1181        mso-list-type:hybrid;
1182        mso-list-template-ids:114964210 -1909277668 67698713 67698715 67698703 67698713 67698715 67698703 67698713 67698715;}
1183@list l4:level1
1184        {mso-level-tab-stop:none;
1185        mso-level-number-position:left;
1186        text-indent:-.25in;}
1187@list l4:level2
1188        {mso-level-number-format:alpha-lower;
1189        mso-level-tab-stop:none;
1190        mso-level-number-position:left;
1191        text-indent:-.25in;}
1192@list l4:level3
1193        {mso-level-number-format:roman-lower;
1194        mso-level-tab-stop:none;
1195        mso-level-number-position:right;
1196        text-indent:-9.0pt;}
1197@list l4:level4
1198        {mso-level-tab-stop:none;
1199        mso-level-number-position:left;
1200        text-indent:-.25in;}
1201@list l4:level5
1202        {mso-level-number-format:alpha-lower;
1203        mso-level-tab-stop:none;
1204        mso-level-number-position:left;
1205        text-indent:-.25in;}
1206@list l4:level6
1207        {mso-level-number-format:roman-lower;
1208        mso-level-tab-stop:none;
1209        mso-level-number-position:right;
1210        text-indent:-9.0pt;}
1211@list l4:level7
1212        {mso-level-tab-stop:none;
1213        mso-level-number-position:left;
1214        text-indent:-.25in;}
1215@list l4:level8
1216        {mso-level-number-format:alpha-lower;
1217        mso-level-tab-stop:none;
1218        mso-level-number-position:left;
1219        text-indent:-.25in;}
1220@list l4:level9
1221        {mso-level-number-format:roman-lower;
1222        mso-level-tab-stop:none;
1223        mso-level-number-position:right;
1224        text-indent:-9.0pt;}
1225@list l5
1226        {mso-list-id:1907304903;
1227        mso-list-type:hybrid;
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1307</head>
1308
1309<body lang=EN-US link=blue vlink="#954F72" style='tab-interval:.5in'>
1310
1311<div class=WordSection1>
1312
1313<h1>Magnetic Structures in GSAS-II – Tutorial II</h1>
1314
1315<P><BL>
1316  <LI>Exercise files are found <A href="./data/" target="_blank">here</a>
1317</BL></P><P></P>
1318
1319<h2>Introduction</h2>
1320
1321<p class=MsoNormal>In this tutorials, we continue to show how GSAS-II makes use
1322of the Bilbao crystallographic server (<a href="http://www.cryst.ehu.es/">www.cryst.ehu.es/</a>)
1323<i style='mso-bidi-font-style:normal'>Magnetic Symmetry and Applications</i> routine
1324k-SUBGROUPSMAG (<a href="http://iopscience.iop.org/0953-8984/28/28/286001"><span
1325style='font-size:10.0pt;font-family:"Arial",sans-serif'>Perez-Mato, JM; <span
1326class=SpellE>Gallego</span>, SV; <span class=SpellE>Elcoro</span>, L; <span
1327class=SpellE>Tasci</span>, E and <span class=SpellE>Aroyo</span>, MI, <i>J. of
1328Phys.: <span class=SpellE>Condens</span> Matter</i> (2016), <b>28</b>:28601</span></a>)
1329to determine magnetic crystal structures. If you have not done so already, you
1330may wish to do the Simple Magnetic Structures tutorial first as it contains
1331some background information that will not be covered here as well as the
1332Magnetic Structures-I tutorial. To make this work, your computer must have an
1333internet connection for GSAS-II to access this site. (We will supply the
1334project file that results after k-SUBGROUPSMAG is called in case you lack
1335internet access)</p>
1336
1337<p class=MsoNormal><o:p>&nbsp;</o:p></p>
1338
1339<p class=MsoNormal>In this example, we will determine the magnetic structure
1340for Cr<sub>2</sub>WO<sub>6</sub> from neutron data taken on HB2A at the HIFR
1341Oak Ridge National Laboratory at 4K and &#955;=2.4067Å. The material begins to
1342order <span class=SpellE>antiferromagnetically</span> at ~90K and becomes
1343apparently fully ordered at ~30K. We also have a data set taken with the sample
1344at 150K which can be used to get a refinement of the chemical structure
1345beforehand. The chemical structure is P4<sub>2</sub>/<span class=SpellE>mnm</span>
1346with a=4.58328 Å and c=8.85289 Å. As we will see, in this case the magnetic
1347space group is a subgroup of the parent chemical one but is orthorhombic and
1348not tetragonal like the parent. We will use <span class=SpellE>k_SUBGROUPSMAG</span>
1349to help sort this out.</p>
1350
1351<p class=MsoNormal><o:p>&nbsp;</o:p></p>
1352
1353<p class=MsoNormal>If you have not done so already, start GSAS-II (make sure
1354about the internet connection!).</p>
1355
1356<p class=MsoNormal><o:p>&nbsp;</o:p></p>
1357
1358<h1>Refining the 150K structure</h1>
1359
1360<h2>Step 1. Read in the data file</h2>
1361
1362<p class=MsoListParagraph style='margin-left:.25in;mso-add-space:auto;
1363text-indent:-.25in;mso-list:l2 level1 lfo2'><![if !supportLists]><span
1364style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span
1365style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Use
1366the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1367mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1368minor-latin'>Import/Powder Data/from TOPAS <span class=SpellE>xye</span> or Fit2D
1369chi file</span></b> menu item to read the data file into the current GSAS-II
1370project. This read option is set to read the <span class=SpellE><b
1371style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1372mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1373minor-latin'>xye</span></b></span> format (angles in degrees) used by <span
1374class=SpellE>Topas</span>, etc.<span style='mso-spacerun:yes'>  </span>Because
1375you used <span style='mso-fareast-font-family:Calibri;mso-fareast-theme-font:
1376minor-latin'>the </span><b style='mso-bidi-font-weight:normal'><span
1377style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1378mso-fareast-font-family:Calibri;mso-fareast-theme-font:minor-latin;mso-hansi-theme-font:
1379minor-latin'>Help/Download tutorial</span></b><span style='mso-fareast-font-family:
1380Calibri;mso-fareast-theme-font:minor-latin'> menu entry to open this page and
1381downloaded the exercise files (recommended), then the </span><b
1382style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1383mso-ascii-theme-font:minor-latin;mso-fareast-font-family:Calibri;mso-fareast-theme-font:
1384minor-latin;mso-hansi-theme-font:minor-latin'>Magnetic-II/data/...</span></b><span
1385style='mso-fareast-font-family:Calibri;mso-fareast-theme-font:minor-latin'>
1386entry will bring you to the location where the files have been downloaded. (It
1387is also possible to download them manually from <a
1388href="https://subversion.xray.aps.anl.gov/pyGSAS/Tutorials/Magnetic-II/data/">https://subversion.xray.aps.anl.gov/pyGSAS/Tutorials/Magnetic-II/data/</a>.
1389In this case you will need to navigate to the download location manually.)<br>
1390For this tutorial you will not see the data file in the file browser, because
1391the extensions on data file is not the expected ones, you will need to change
1392the file type to </span><b style='mso-bidi-font-weight:normal'><span
1393style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1394mso-fareast-font-family:Calibri;mso-fareast-theme-font:minor-latin;mso-hansi-theme-font:
1395minor-latin;mso-bidi-theme-font:minor-latin'>All files (*.*)</span></b><span
1396style='mso-fareast-font-family:Calibri;mso-fareast-theme-font:minor-latin'> to
1397find the desired file.</span></p>
1398
1399<p class=MsoNormal><o:p>&nbsp;</o:p></p>
1400
1401<p class=MsoListParagraphCxSpFirst style='margin-left:.25in;mso-add-space:auto;
1402text-indent:-.25in;mso-list:l2 level1 lfo2'><![if !supportLists]><span
1403style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>2.<span
1404style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Select
1405the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1406mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1407minor-latin'>Cr2WO6_T150K.dat</span></b><span style='font-family:"Calibri",sans-serif;
1408mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1409minor-latin'> data</span> file in the first dialog and press <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'>Open</span></b>. There will be a Dialog box asking <span
1413class=GramE><b style='mso-bidi-font-weight:normal'><span style='font-family:
1414"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
1415minor-latin;mso-bidi-theme-font:minor-latin'>Is</span></b></span><b
1416style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1417mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1418minor-latin'> this the file you want?</span></b> Press <span class=GramE><b
1419style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1420mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1421minor-latin'>Yes</span></b></span> button to proceed.</p>
1422
1423<p class=MsoListParagraphCxSpMiddle style='margin-left:.25in;mso-add-space:
1424auto;text-indent:-.25in;mso-list:l2 level1 lfo2'><![if !supportLists]><span
1425style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>3.<span
1426style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Since
1427this data file does not define an instrument parameter file, a file dialog will
1428appear for you to select the correct instrument parameter file. Select <b
1429style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1430mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1431minor-latin'>Cr2WO6_T4K_dat.prm</span></b>; you may have to change the file
1432type in the file selection Dialog box to <b style='mso-bidi-font-weight:normal'><span
1433style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1434mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>GSAS <span
1435class=SpellE>iparm</span> file</span></b> to see it. At this point the <b
1436style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1437mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1438minor-latin'>GSAS-II data tree</span></b> window will have several entries </p>
1439
1440<p class=MsoListParagraphCxSpLast style='margin-left:.25in;mso-add-space:auto'><span
1441style='mso-no-proof:yes'><!--[if gte vml 1]><v:shapetype id="_x0000_t75"
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1450  <v:f eqn="prod @3 21600 pixelWidth"/>
1451  <v:f eqn="prod @3 21600 pixelHeight"/>
1452  <v:f eqn="sum @0 0 1"/>
1453  <v:f eqn="prod @6 1 2"/>
1454  <v:f eqn="prod @7 21600 pixelWidth"/>
1455  <v:f eqn="sum @8 21600 0"/>
1456  <v:f eqn="prod @7 21600 pixelHeight"/>
1457  <v:f eqn="sum @10 21600 0"/>
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1460 <o:lock v:ext="edit" aspectratio="t"/>
1461</v:shapetype><v:shape id="Picture_x0020_1" o:spid="_x0000_i1060" type="#_x0000_t75"
1462 style='width:339.75pt;height:222.75pt;visibility:visible;mso-wrap-style:square'>
1463 <v:imagedata src="Magnetic-II_files/image001.png" o:title=""/>
1464</v:shape><![endif]--><![if !vml]><img border=0 width=453 height=297
1465src="Magnetic-II_files/image007.png" v:shapes="Picture_x0020_1"><![endif]></span></p>
1466
1467<p class=MsoNormal style='text-indent:.25in'><span class=GramE>and</span> the
1468plot window will show the powder pattern</p>
1469
1470<p class=MsoListParagraphCxSpFirst style='margin-left:.25in;mso-add-space:auto'><span
1471style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_2"
1472 o:spid="_x0000_i1059" type="#_x0000_t75" style='width:341.25pt;height:348.75pt;
1473 visibility:visible;mso-wrap-style:square'>
1474 <v:imagedata src="Magnetic-II_files/image003.png" o:title=""/>
1475</v:shape><![endif]--><![if !vml]><img border=0 width=455 height=465
1476src="Magnetic-II_files/image008.png" v:shapes="Picture_x0020_2"><![endif]></span></p>
1477
1478<p class=MsoListParagraphCxSpLast style='margin-left:.25in;mso-add-space:auto'>We
1479will leave the limits alone for this purpose.</p>
1480
1481<h2>Step 2. Read in the chemical structure for Cr<sub>2</sub>WO<sub>6</sub></h2>
1482
1483<p class=MsoListParagraphCxSpFirst style='margin-left:.25in;mso-add-space:auto;
1484text-indent:-.25in;mso-list:l3 level1 lfo4'><![if !supportLists]><span
1485style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span
1486style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Use
1487the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1488mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1489minor-latin'>Import/Phase/from CIF file</span></b> menu item to read the phase
1490information for Cr<sub>2</sub>WO<sub>6</sub> into the current GSAS-II project.
1491This read option is set to read Crystallographic Information Files (CIF). Other
1492submenu items will read phase information in other formats.<span
1493style='mso-spacerun:yes'>  </span>Because you used <span style='mso-fareast-font-family:
1494Calibri;mso-fareast-theme-font:minor-latin'>the </span><b style='mso-bidi-font-weight:
1495normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1496minor-latin;mso-fareast-font-family:Calibri;mso-fareast-theme-font:minor-latin;
1497mso-hansi-theme-font:minor-latin'>Help/Download tutorial</span></b><span
1498style='mso-fareast-font-family:Calibri;mso-fareast-theme-font:minor-latin'>
1499menu entry to open this page and downloaded the exercise files (recommended),
1500then the </span><b style='mso-bidi-font-weight:normal'><span style='font-family:
1501"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-fareast-font-family:
1502Calibri;mso-fareast-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Magnetic-II/data/...</span></b><span
1503style='mso-fareast-font-family:Calibri;mso-fareast-theme-font:minor-latin'>
1504entry will bring you to the location where the files have been downloaded. (It
1505is also possible to download them manually from <a
1506href="https://subversion.xray.aps.anl.gov/pyGSAS/Tutorials/Magnetic-II/data/">https://subversion.xray.aps.anl.gov/pyGSAS/Tutorials/Magnetic-II/data/</a>.
1507In this case you will need to navigate to the download location manually.)</span></p>
1508
1509<p class=MsoListParagraphCxSpMiddle style='margin-left:.25in;mso-add-space:
1510auto;text-indent:-.25in;mso-list:l3 level1 lfo4'><![if !supportLists]><span
1511style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>2.<span
1512style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Select
1513the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1514mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1515minor-latin'>Cr2WO6.cif</span></b><span style='font-family:"Calibri",sans-serif;
1516mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1517minor-latin'> data</span> file in the first dialog and press <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'>Open</span></b>. There will be a Dialog box asking <span
1521class=GramE><b style='mso-bidi-font-weight:normal'><span style='font-family:
1522"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
1523minor-latin;mso-bidi-theme-font:minor-latin'>Is</span></b></span><b
1524style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1525mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1526minor-latin'> this the file you want?</span></b> Press <span class=GramE><b
1527style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1528mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1529minor-latin'>Yes</span></b></span> button to proceed. You will get the
1530opportunity to change the phase name next (I changed it to Cr2WO6!); press <b
1531style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1532mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1533minor-latin'>OK</span></b> to continue.</p>
1534
1535<p class=MsoListParagraphCxSpLast style='margin-left:.25in;mso-add-space:auto;
1536text-indent:-.25in;mso-list:l3 level1 lfo4'><![if !supportLists]><span
1537style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>3.<span
1538style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Next
1539is the histogram selection window; this connects the phase to the data so it
1540can be used in subsequent calculations.<span style='mso-no-proof:yes'> </span>Select
1541the histogram (or press <b style='mso-bidi-font-weight:normal'><span
1542style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1543mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Set All</span></b>)
1544and press <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1545mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1546minor-latin'>OK</span></b>. The General tab for the phase is shown next<br>
1547<span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_3"
1548 o:spid="_x0000_i1058" type="#_x0000_t75" style='width:342.75pt;height:177pt;
1549 visibility:visible;mso-wrap-style:square'>
1550 <v:imagedata src="Magnetic-II_files/image005.png" o:title=""/>
1551</v:shape><![endif]--><![if !vml]><img border=0 width=457 height=236
1552src="Magnetic-II_files/image009.png" v:shapes="Picture_x0020_3"><![endif]></span></p>
1553
1554<p class=MsoNormal><o:p>&nbsp;</o:p></p>
1555
1556<h2>Step 3. Structure refinement</h2>
1557
1558<p class=MsoNormal>We are now ready for initial refinement of scale and
1559background. Do <b style='mso-bidi-font-weight:normal'><span style='font-family:
1560"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
1561minor-latin;mso-bidi-theme-font:minor-latin'>Calculate/Refine</span></b> from
1562the main menu; a File Selection dialog will appear wanting a file name for your
1563project. I used <b style='mso-bidi-font-weight:normal'><span style='font-family:
1564"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
1565minor-latin;mso-bidi-theme-font:minor-latin'>Cr2WO6 150K</span></b>; the
1566refinement proceeded quickly. The fit is quite poor (<span class=SpellE>wR</span>
1567~46%), mostly from bad peak positions. This is a combination of lattice
1568parameters being smaller at 150K vs room temperature and sample placement on
1569the goniometer. Find the <b style='mso-bidi-font-weight:normal'><span
1570style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1571mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Sample
1572Parameters</span></b> entry in the tree change the goniometer radius to <b
1573style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1574mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1575minor-latin'>1000</span></b> and set the refinement boxes for <b
1576style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1577mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1578minor-latin'>Sample X &amp; <span class=SpellE>Ydispl</span>.</span></b> Then
1579go to the <b style='mso-bidi-font-weight:normal'>Cr2WO6</b> phase and set the
1580lattice parameter refinement. Do <b style='mso-bidi-font-weight:normal'><span
1581style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1582mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Calculate/Refine</span></b>;
1583the residual will be much improved (<span class=SpellE>wR</span>=12.9%).
1584Interestingly, the sample position is displaced by ~ -5.9mm along the
1585X-direction &amp; ~ -1.8mm in the Y-direction. Finally, go to the <b
1586style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1587mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1588minor-latin'>Atoms</span></b> tab and set refinement flags X &amp; U for all
1589atoms. Do <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1590mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1591minor-latin'>Calculate/Refine</span></b>; the residual will be a bit better (<span
1592class=SpellE>wR</span> = 11.69%). We are done with this step; <span
1593class=GramE><b style='mso-bidi-font-weight:normal'><span style='font-family:
1594"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
1595minor-latin;mso-bidi-theme-font:minor-latin'>Save</span></b></span> the project
1596&amp; close GSAS-II; we will use this phase information for the magnetic
1597structure study.</p>
1598
1599<h1>The magnetic structure of Cr<sub>2</sub>WO<sub>6</sub></h1>
1600
1601<h2>Step 1. Read in the data file</h2>
1602
1603<p class=MsoListParagraphCxSpFirst style='text-indent:-.25in;mso-list:l1 level1 lfo6'><![if !supportLists]><span
1604style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span
1605style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><i
1606style='mso-bidi-font-style:normal'>Use the </i><b style='mso-bidi-font-weight:
1607normal'><i style='mso-bidi-font-style:normal'><span style='font-family:"Calibri",sans-serif;
1608mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1609minor-latin'>Import/Powder Data/from TOPAS <span class=SpellE>xye</span> or
1610Fit2D chi file</span></i></b><i style='mso-bidi-font-style:normal'> menu item
1611to read the</i> data file into the current GSAS-II project. This read option is
1612set to read the powder data format used by <span class=SpellE>Topas</span>,
1613etc.<span style='mso-spacerun:yes'>  </span>Because you used <span
1614style='mso-fareast-font-family:Calibri;mso-fareast-theme-font:minor-latin'>the </span><b
1615style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1616mso-ascii-theme-font:minor-latin;mso-fareast-font-family:Calibri;mso-fareast-theme-font:
1617minor-latin;mso-hansi-theme-font:minor-latin'>Help/Download tutorial</span></b><span
1618style='mso-fareast-font-family:Calibri;mso-fareast-theme-font:minor-latin'>
1619menu entry to open this page and downloaded the exercise files (recommended),
1620then the </span><b style='mso-bidi-font-weight:normal'><span style='font-family:
1621"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-fareast-font-family:
1622Calibri;mso-fareast-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Magnetic-II/data/...</span></b><span
1623style='mso-fareast-font-family:Calibri;mso-fareast-theme-font:minor-latin'>
1624entry will bring you to the location where the files have been downloaded. (It
1625is also possible to download them manually from <a
1626href="https://subversion.xray.aps.anl.gov/pyGSAS/Tutorials/Magnetic-II/data/">https://subversion.xray.aps.anl.gov/pyGSAS/Tutorials/Magnetic-II/data/</a>.
1627In this case you will need to navigate to the download location manually.)<br>
1628For this tutorial you will not see the data file in the file browser, because
1629the extensions on data files are not the expected ones, you will need to change
1630the file type to </span><b style='mso-bidi-font-weight:normal'><span
1631style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1632mso-fareast-font-family:Calibri;mso-fareast-theme-font:minor-latin;mso-hansi-theme-font:
1633minor-latin;mso-bidi-theme-font:minor-latin'>All files (*.*)</span></b><span
1634style='mso-fareast-font-family:Calibri;mso-fareast-theme-font:minor-latin'> to
1635find the desired file.</span></p>
1636
1637<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l1 level1 lfo6'><![if !supportLists]><span
1638style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>2.<span
1639style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Select
1640the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1641mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1642minor-latin'>Cr2WO6_T4K.dat</span></b><span style='font-family:"Calibri",sans-serif;
1643mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1644minor-latin'> data</span> file in the first dialog and press <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'>Open</span></b>. There will be a Dialog box asking <span
1648class=GramE><b style='mso-bidi-font-weight:normal'><span style='font-family:
1649"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
1650minor-latin;mso-bidi-theme-font:minor-latin'>Is</span></b></span><b
1651style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1652mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1653minor-latin'> this the file you want?</span></b> Press <span class=GramE><b
1654style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1655mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1656minor-latin'>Yes</span></b></span> button to proceed.</p>
1657
1658<p class=MsoListParagraphCxSpLast style='text-indent:-.25in;mso-list:l1 level1 lfo6'><![if !supportLists]><span
1659style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>3.<span
1660style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Since
1661this data file does not define an instrument parameter file, a file dialog will
1662appear for you to select the correct instrument parameter file. Select <b
1663style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1664mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1665minor-latin'>Cr2WO6_T4K_dat.prm</span></b>; you may have to change the file
1666type in the file selection Dialog box to <b style='mso-bidi-font-weight:normal'><span
1667style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1668mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>GSAS <span
1669class=SpellE>iparm</span> file</span></b> to see it. At this point the <b
1670style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1671mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1672minor-latin'>GSAS-II data tree</span></b> window will have several entries<br>
1673<span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_4"
1674 o:spid="_x0000_i1057" type="#_x0000_t75" style='width:324.75pt;height:204.75pt;
1675 visibility:visible;mso-wrap-style:square'>
1676 <v:imagedata src="Magnetic-II_files/image010.png" o:title=""/>
1677</v:shape><![endif]--><![if !vml]><img border=0 width=433 height=273
1678src="Magnetic-II_files/image011.png" v:shapes="Picture_x0020_4"><![endif]></span><br>
1679and the plot window will show the powder pattern<br>
1680<span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_5"
1681 o:spid="_x0000_i1056" type="#_x0000_t75" style='width:325.5pt;height:333pt;
1682 visibility:visible;mso-wrap-style:square'>
1683 <v:imagedata src="Magnetic-II_files/image012.png" o:title=""/>
1684</v:shape><![endif]--><![if !vml]><img border=0 width=434 height=444
1685src="Magnetic-II_files/image013.png" v:shapes="Picture_x0020_5"><![endif]></span><br>
1686<span class=GramE>We</span> will use the default limits.</p>
1687
1688<h2>Step 2. Read in the chemical structure for Cr<sub>2</sub>WO<sub>6</sub></h2>
1689
1690<p class=MsoListParagraphCxSpFirst style='margin-left:.25in;mso-add-space:auto;
1691text-indent:-.25in;mso-list:l0 level1 lfo8'><![if !supportLists]><span
1692style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span
1693style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Use
1694the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1695mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1696minor-latin'>Import/Phase/from GSAS-II <span class=SpellE>gpx</span> file</span></b>
1697menu item to read the phase information for Cr<sub>2</sub>WO<sub>6</sub> into
1698the current GSAS-II project. The file you want is the one from the 1<sup>st</sup>
1699part of this tutorial and should be in your current directory. This read option
1700is set to read from other GSAS-II project files. Other submenu items can read
1701phase information in other formats.<span style='mso-spacerun:yes'>  </span></p>
1702
1703<p class=MsoListParagraphCxSpLast style='margin-left:.25in;mso-add-space:auto;
1704text-indent:-.25in;mso-list:l0 level1 lfo8'><![if !supportLists]><span
1705style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>2.<span
1706style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Select
1707the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1708mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1709minor-latin'>Cr2WO6 150K.gpx</span></b><span style='font-family:"Calibri",sans-serif;
1710mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1711minor-latin'> data</span> file in the first dialog and press <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'>Open</span></b>. There will be a Dialog box asking <span
1715class=GramE><b style='mso-bidi-font-weight:normal'><span style='font-family:
1716"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
1717minor-latin;mso-bidi-theme-font:minor-latin'>Is</span></b></span><b
1718style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1719mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1720minor-latin'> this the file you want?</span></b> Press <span class=GramE><b
1721style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1722mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1723minor-latin'>Yes</span></b></span> button to proceed. You will get the
1724opportunity to change the phase name next; press <b style='mso-bidi-font-weight:
1725normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1726minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>OK</span></b>
1727to continue.</p>
1728
1729<p class=MsoNormal style='margin-left:.25in'>Next is the histogram selection
1730window; this connects the phase to the data so it can be used in subsequent
1731calculations.<span style='mso-no-proof:yes'> </span>Select the histogram (or
1732press <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1733mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1734minor-latin'>Set All</span></b>) and press <b style='mso-bidi-font-weight:normal'><span
1735style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1736mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>OK</span></b>.
1737The General tab for the phase is shown next<br>
1738<span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_7"
1739 o:spid="_x0000_i1055" type="#_x0000_t75" style='width:342.75pt;height:3in;
1740 visibility:visible;mso-wrap-style:square'>
1741 <v:imagedata src="Magnetic-II_files/image014.png" o:title=""/>
1742</v:shape><![endif]--><![if !vml]><img border=0 width=457 height=288
1743src="Magnetic-II_files/image015.png" v:shapes="Picture_x0020_7"><![endif]></span></p>
1744
1745<h2>Step 3. Check powder pattern indexing</h2>
1746
1747<p class=MsoNormal>Here the objective is to determine how the reflection
1748positions generated from the chemical (“nuclear”) crystal structure lattice
1749match up with the peaks observed for this antiferromagnet. </p>
1750
1751<p class=MsoListParagraph style='margin-left:.25in;mso-add-space:auto;
1752text-indent:-.25in;mso-list:l4 level1 lfo10'><![if !supportLists]><span
1753style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span
1754style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Select
1755<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1756mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1757minor-latin'>Unit Cells List</span></b> from the tree entries under the
1758histogram (begins with PWDR); the Indexing controls will be shown<br>
1759<span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_8"
1760 o:spid="_x0000_i1054" type="#_x0000_t75" style='width:342.75pt;height:117.75pt;
1761 visibility:visible;mso-wrap-style:square'>
1762 <v:imagedata src="Magnetic-II_files/image016.png" o:title=""/>
1763</v:shape><![endif]--><![if !vml]><img border=0 width=457 height=157
1764src="Magnetic-II_files/image017.png" v:shapes="Picture_x0020_8"><![endif]></span></p>
1765
1766<p class=MsoNormal style='margin-left:.25in'>This can be use lattice parameters
1767&amp; space groups to generate expected reflection positions to check against
1768the peaks in the powder pattern. </p>
1769
1770<p class=MsoListParagraph style='margin-left:.25in;mso-add-space:auto;
1771text-indent:-.25in;mso-list:l5 level1 lfo12'><![if !supportLists]><span
1772style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>2.<span
1773style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>One
1774could then enter <span class=SpellE>Bravais</span> lattice, choose space group
1775&amp; enter lattice parameters by hand, but the easy way is to use the chemical
1776lattice directly. Do <b style='mso-bidi-font-weight:normal'><span
1777style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1778mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Cell
1779Index/Refine/Load Cell</span></b> from the menu; a Phase selection box will
1780appear with only one choice (<b style='mso-bidi-font-weight:normal'><span
1781style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1782mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Cr2WO6</span></b>).
1783This was taken from the Phases present in this project; there could be more
1784than one depending on what you loaded/created earlier. The <b style='mso-bidi-font-weight:
1785normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1786minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Import</span></b>
1787menu item allows you to get lattice information from any one of the other phase
1788containing files known to GSAS-II. Press <b style='mso-bidi-font-weight:normal'><span
1789style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1790mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>OK</span></b>
1791and the Indexing controls will be change<br>
1792<span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_9"
1793 o:spid="_x0000_i1053" type="#_x0000_t75" style='width:342pt;height:116.25pt;
1794 visibility:visible;mso-wrap-style:square'>
1795 <v:imagedata src="Magnetic-II_files/image018.png" o:title=""/>
1796</v:shape><![endif]--><![if !vml]><img border=0 width=456 height=155
1797src="Magnetic-II_files/image019.png" v:shapes="Picture_x0020_9"><![endif]></span></p>
1798
1799<p class=MsoNormal style='margin-left:.25in'><span class=GramE>showing</span>
1800the lattice constants for Cr<sub>2</sub>WO<sub>6</sub> you had obtained from
1801the <span class=SpellE>gpx</span> file and the powder pattern will change
1802showing the lines for P 4<sub>2</sub>/m n m and the LaMnO<sub>3</sub> lattice
1803parameters. Change the space group to <b style='mso-bidi-font-weight:normal'><span
1804style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1805mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>P 4/m <span
1806class=SpellE>m</span> <span class=SpellE>m</span></span></b>; the plot will
1807change showing the new lines.</p>
1808
1809<p class=MsoNormal style='margin-left:.25in'><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1810 id="_x0000_i1052" type="#_x0000_t75" style='width:340.5pt;height:348.75pt;
1811 visibility:visible;mso-wrap-style:square'>
1812 <v:imagedata src="Magnetic-II_files/image020.png" o:title=""/>
1813</v:shape><![endif]--><![if !vml]><img border=0 width=454 height=465
1814src="Magnetic-II_files/image021.png" v:shapes="_x0000_i1052"><![endif]></span></p>
1815
1816<p class=MsoNormal style='margin-left:.25in'>Notice that every peak (apart from
1817some junk!) is indexed, especially the intense lowest angle peak. Put the
1818cursor on it to identify it (001) as that will be useful in selecting possible
1819magnetic structures. In this case ones with only <span class=SpellE>mz</span>
1820allowed by symmetry are not the correct ones. No doubling of the unit cell
1821along any axes is needed, this makes the magnetic propagation vector, <span
1822class=SpellE>kx</span> <span class=SpellE>ky</span> <span class=SpellE>kz</span>
1823= 0<span class=GramE>,0,0</span>; this will be needed in the next step.</p>
1824
1825<p class=MsoListParagraph style='margin-left:.25in;mso-add-space:auto;
1826text-indent:-.25in;mso-list:l5 level1 lfo12'><![if !supportLists]><span
1827style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>3.<span
1828style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Reset
1829the space group back to <b style='mso-bidi-font-weight:normal'><span
1830style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1831mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>P 42/m n m</span></b>
1832<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1833mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1834minor-latin'>(VERY IMPORTANT!)</span></b> you may do a <b style='mso-bidi-font-weight:
1835normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1836minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Load
1837Cell</span></b> again if you wish).</p>
1838
1839<h2>Step 4. Run k-SUBGROUPSMAG</h2>
1840
1841<p class=MsoNormal>In this next step, you will be accessing the Bilbao
1842crystallographic server so you must be connected to the internet. In the Cell
1843Index/Refine menu select <b style='mso-bidi-font-weight:normal'><span
1844style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1845mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Run
1846k-SUBGROUPSMAG</span></b>; a small popup dialog will appear</p>
1847
1848<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1849 id="Picture_x0020_10" o:spid="_x0000_i1051" type="#_x0000_t75" style='width:207.75pt;
1850 height:225.75pt;visibility:visible;mso-wrap-style:square'>
1851 <v:imagedata src="Magnetic-II_files/image034.png" o:title=""/>
1852</v:shape><![endif]--><![if !vml]><img border=0 width=277 height=301
1853src="Magnetic-II_files/image034.png" v:shapes="Picture_x0020_10"><![endif]></span></p>
1854
1855<p class=MsoNormal>These are the controls for running the Bilbao routine. The
1856space group is taken from the Space Group entry on the Unit Cells window. Since
1857we did not discover any cell doubling, leave the <span class=SpellE>kx</span> <span
1858class=SpellE><span class=GramE>ky</span></span> <span class=SpellE>kz</span>
1859entries as they are. Do select <b style='mso-bidi-font-weight:normal'><span
1860style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1861mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Cr+3</span></b>
1862from the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1863mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1864minor-latin'>test for mag. atoms</span></b> pulldown as that will restrict the
1865models to those with a nonzero magnetic moment on the Cr atoms. We will discuss
1866the other options in another tutorial. Press <b style='mso-bidi-font-weight:
1867normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1868minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Ok</span></b>.
1869A popup dialog will appear reminding you how to cite the Bilbao routine in any
1870paper you write using this facility.</p>
1871
1872<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1873 id="Picture_x0020_11" o:spid="_x0000_i1050" type="#_x0000_t75" style='width:357.75pt;
1874 height:123.75pt;visibility:visible;mso-wrap-style:square'>
1875 <v:imagedata src="Magnetic-II_files/image023.png" o:title=""/>
1876</v:shape><![endif]--><![if !vml]><img border=0 width=477 height=165
1877src="Magnetic-II_files/image024.png" v:shapes="Picture_x0020_11"><![endif]></span></p>
1878
1879<p class=MsoNormal>Press <b style='mso-bidi-font-weight:normal'><span
1880style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1881mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Ok</span></b>,
1882the nag note will also appear on the console and after a pause, the console
1883will show “request OK” indicating that the Bilbao site has responded with some
1884results. GSAS-II will next display a File Dialog asking for a project name to
1885save this project; change the directory to a useful place for your work on this
1886tutorial and give the project a name; I used <b style='mso-bidi-font-weight:
1887normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1888minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Cr2WO6
18894K.<o:p></o:p></span></b></p>
1890
1891<p class=MsoNormal>The GSAS-II data window will display the results from
1892k-SUBGROUPSMAG. (If k-SUBGROUPSMAG failed because you lack internet access,
1893this file is located in the same location as the powder data and <span
1894class=SpellE>cif</span> files used above were found. Do <b style='mso-bidi-font-weight:
1895normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1896minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>File/Open
1897Project</span></b> from the main menu to access it as “<b style='mso-bidi-font-weight:
1898normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1899minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Cr2WO6
19004K.gpx</span></b>”).</p>
1901
1902<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1903 id="Picture_x0020_37" o:spid="_x0000_i1049" type="#_x0000_t75" style='width:357.75pt;
1904 height:312pt;visibility:visible;mso-wrap-style:square'>
1905 <v:imagedata src="Magnetic-II_files/image026.png" o:title=""/>
1906</v:shape><![endif]--><![if !vml]><img border=0 width=477 height=416
1907src="Magnetic-II_files/image030.png" v:shapes="Picture_x0020_37"><![endif]></span></p>
1908
1909<p class=MsoNormal>The table shows all the magnetic space groups that are
1910possible starting with P 4<sub>2</sub>/m n m and zero propagation vector; this
1911is noted in the table heading. Notice that it goes all the way to a triclinic
1912P1 magnetic space group; you probably will never need to go that far to find a
1913suitable magnetic space group. The ones marked ‘Keep’ have a possibly magnetic
1914Cr atom based on the magnetic site symmetries of the transformed atom positions
1915(there may be more than one – see the <span class=SpellE>Uniq</span> column for
1916how many there are). Each entry also shows the transformation matrix in
1917symbolic form and the necessary origin shift so that the new structure is
1918properly positioned to satisfy the new space group. There are ~90 entries in
1919this table; one of them is the correct one so we have some searching to do.</p>
1920
1921<h2>Step 5. Checking indexing</h2>
1922
1923<p class=MsoNormal>The process here is simple (if a bit tedious); simply select
1924<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1925mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1926minor-latin'>Try</span></b> for any row marked Keep. If the calculated pattern
1927doesn’t index the peaks (especially the 1<sup>st</sup> one), <span
1928class=SpellE>unKeep</span> it and try the next one. Go at least as far as the
192964<sup>th</sup> row which covers the tetragonal and orthorhombic space groups.
1930Alternatively, one could change the filters on the space groups to be <span
1931class=SpellE><b style='mso-bidi-font-weight:normal'><span style='font-family:
1932"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
1933minor-latin;mso-bidi-theme-font:minor-latin'>Keep</span></b>ed</span> by only
1934choosing those with just one magnetic Cr (see the <span class=SpellE>Uniq</span>
1935column for these). Double click the Keep column heading; a small popup dialog
1936will appear</p>
1937
1938<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1939 id="Picture_x0020_38" o:spid="_x0000_i1048" type="#_x0000_t75" style='width:188.25pt;
1940 height:126pt;visibility:visible;mso-wrap-style:square'>
1941 <v:imagedata src="Magnetic-II_files/image053.png" o:title=""/>
1942</v:shape><![endif]--><![if !vml]><img border=0 width=251 height=168
1943src="Magnetic-II_files/image053.png" v:shapes="Picture_x0020_38"><![endif]></span></p>
1944
1945<p class=MsoNormal>Enter <b style='mso-bidi-font-weight:normal'><span
1946style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1947mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>1</span></b>
1948for max unique and select <b style='mso-bidi-font-weight:normal'><span
1949style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1950mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Cr+3</span></b>
1951from the test for mag atoms item; then press <b style='mso-bidi-font-weight:
1952normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1953minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Ok</span></b>.
1954The Unit Cell List will be redrawn</p>
1955
1956<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1957 id="_x0000_i1047" type="#_x0000_t75" style='width:374.25pt;height:327pt;
1958 visibility:visible;mso-wrap-style:square'>
1959 <v:imagedata src="Magnetic-II_files/image061.png" o:title=""/>
1960</v:shape><![endif]--><![if !vml]><img border=0 width=499 height=436
1961src="Magnetic-II_files/image063.png" v:shapes="_x0000_i1047"><![endif]></span></p>
1962
1963<p class=MsoNormal>Now do the <b style='mso-bidi-font-weight:normal'><span
1964style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1965mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Try</span></b>
1966of each one marked Keep; there are fewer than before since only those with 1 <span
1967class=SpellE>Uniq</span> are marked Keep.</p>
1968
1969<p class=MsoNormal>There are no tetragonal ones and only 4 orthorhombic ones
1970that index the pattern. Most likely, the correct one will have only one Cr atom
1971position with m<sub>x</sub> and/or m<sub>y</sub> moments allowed; no solutions
1972with just <span class=SpellE>m<sub>z</sub></span> are permitted because the 001
1973reflection is strong. To find the correct one we have to try to create magnetic
1974phases for each examining the Cr atom moments with this criteria.</p>
1975
1976<h2>Step 6. Select 1<sup>st</sup> magnetic structure</h2>
1977
1978<p class=MsoNormal><span style='mso-spacerun:yes'> </span>Select the <b
1979style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1980mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1981minor-latin'>Cr2WO6</span></b> phase from the GSAS-II data tree (under Phases).
1982The General tab is shown for this nuclear phase.</p>
1983
1984<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1985 id="Picture_x0020_15" o:spid="_x0000_i1046" type="#_x0000_t75" style='width:357.75pt;
1986 height:226.5pt;visibility:visible;mso-wrap-style:square'>
1987 <v:imagedata src="Magnetic-II_files/image029.png" o:title=""/>
1988</v:shape><![endif]--><![if !vml]><img border=0 width=477 height=302
1989src="Magnetic-II_files/image064.png" v:shapes="Picture_x0020_15"><![endif]></span></p>
1990
1991<p class=MsoNormal>Do <b style='mso-bidi-font-weight:normal'><span
1992style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1993mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Compute/Select
1994magnetic/subgroup phase</span></b>; that will make a small popup dialog</p>
1995
1996<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1997 id="Picture_x0020_44" o:spid="_x0000_i1045" type="#_x0000_t75" style='width:195pt;
1998 height:200.25pt;visibility:visible;mso-wrap-style:square'>
1999 <v:imagedata src="Magnetic-II_files/image065.png" o:title=""/>
2000</v:shape><![endif]--><![if !vml]><img border=0 width=260 height=267
2001src="Magnetic-II_files/image065.png" v:shapes="Picture_x0020_44"><![endif]></span></p>
2002
2003<p class=MsoNormal>This shows all magnetic phases that were marked Keep in the
2004Unit Cells List; for each you see the transformation and vector (occasionally
2005two results will have the same space group but are different translations).
2006Select the 1<sup>st</sup> one and press <b style='mso-bidi-font-weight:normal'><span
2007style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2008mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>OK</span></b>;
2009a new popup dialog will appear.</p>
2010
2011<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2012 id="Picture_x0020_45" o:spid="_x0000_i1044" type="#_x0000_t75" style='width:264.75pt;
2013 height:92.25pt;visibility:visible;mso-wrap-style:square'>
2014 <v:imagedata src="Magnetic-II_files/image066.png" o:title=""/>
2015</v:shape><![endif]--><![if !vml]><img border=0 width=353 height=123
2016src="Magnetic-II_files/image066.png" v:shapes="Picture_x0020_45"><![endif]></span></p>
2017
2018<p class=MsoNormal>This one, #40 P <span class=SpellE>n’nm</span>’, has <span
2019class=SpellE>Mx</span> &amp; My allowed moments on a single Cr atom. Press <b
2020style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2021mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2022minor-latin'>Yes</span></b>. The project will be saved first, then a file dialog
2023box will appear offering a project name for this magnetic structure. It is
2024named with the number from the space group list; press <b style='mso-bidi-font-weight:
2025normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2026minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Save.</span></b>
2027The new project will be opened to the General tab for <span class=SpellE>Pn’nm</span>’
2028magnetic phase just created.</p>
2029
2030<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2031 id="Picture_x0020_18" o:spid="_x0000_i1043" type="#_x0000_t75" style='width:362.25pt;
2032 height:228.75pt;visibility:visible;mso-wrap-style:square'>
2033 <v:imagedata src="Magnetic-II_files/image043.png" o:title=""/>
2034</v:shape><![endif]--><![if !vml]><img border=0 width=483 height=305
2035src="Magnetic-II_files/image067.png" v:shapes="Picture_x0020_18"><![endif]></span></p>
2036
2037<p class=MsoNormal>Now select the Atoms tab for the magnetic phase</p>
2038
2039<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2040 id="Picture_x0020_19" o:spid="_x0000_i1042" type="#_x0000_t75" style='width:362.25pt;
2041 height:75pt;visibility:visible;mso-wrap-style:square'>
2042 <v:imagedata src="Magnetic-II_files/image045.png" o:title=""/>
2043</v:shape><![endif]--><![if !vml]><img border=0 width=483 height=100
2044src="Magnetic-II_files/image068.png" v:shapes="Picture_x0020_19"><![endif]></span></p>
2045
2046<p class=MsoNormal>You’ll see that both <span class=SpellE><b style='mso-bidi-font-weight:
2047normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2048minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Mx</span></b></span>
2049and <span class=GramE><b style='mso-bidi-font-weight:normal'><span
2050style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2051mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>My</span></b>
2052are</span> allowed; there is no easy clue from the diffraction data where the
2053moment lies so we’ll just have to try something. A useful thing to do is to try
2054individually <span class=SpellE>Mx</span>=1 &amp; <span class=GramE>My=</span>0
2055and vice versa each time drawing the unit cell contents. Select the <b
2056style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2057mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2058minor-latin'>Atoms</span></b> tab for the magnetic structure and change <span
2059class=SpellE><b style='mso-bidi-font-weight:normal'><span style='font-family:
2060"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
2061minor-latin;mso-bidi-theme-font:minor-latin'>Mx</span></b></span><b
2062style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2063mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2064minor-latin'>=1</span></b>, <span class=GramE><b style='mso-bidi-font-weight:
2065normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2066minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>My=</span></b></span><b
2067style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2068mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2069minor-latin'>0</span></b>. Then select the <b style='mso-bidi-font-weight:normal'><span
2070style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2071mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Draw Atoms</span></b>
2072tab</p>
2073
2074<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2075 id="Picture_x0020_20" o:spid="_x0000_i1041" type="#_x0000_t75" style='width:363pt;
2076 height:74.25pt;visibility:visible;mso-wrap-style:square'>
2077 <v:imagedata src="Magnetic-II_files/image047.png" o:title=""/>
2078</v:shape><![endif]--><![if !vml]><img border=0 width=484 height=99
2079src="Magnetic-II_files/image070.png" v:shapes="Picture_x0020_20"><![endif]></span></p>
2080
2081<p class=MsoNormal>Select the one atom and do <span class=GramE><b
2082style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2083mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2084minor-latin'>Edit</span></b></span><b style='mso-bidi-font-weight:normal'><span
2085style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2086mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'> Figure/Fill
2087unit cell</span></b>; the table will list 10 atom positions and the drawing
2088will show</p>
2089
2090<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2091 id="Picture_x0020_21" o:spid="_x0000_i1040" type="#_x0000_t75" style='width:5in;
2092 height:368.25pt;visibility:visible;mso-wrap-style:square'>
2093 <v:imagedata src="Magnetic-II_files/image049.png" o:title=""/>
2094</v:shape><![endif]--><![if !vml]><img border=0 width=480 height=491
2095src="Magnetic-II_files/image072.png" v:shapes="Picture_x0020_21"><![endif]></span></p>
2096
2097<p class=MsoNormal>This is an antiferromagnetic structure. Now select the Atoms
2098tab and change <span class=SpellE><b style='mso-bidi-font-weight:normal'><span
2099style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2100mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Mx</span></b></span><b
2101style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2102mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2103minor-latin'>=0</span></b>, <span class=GramE><b style='mso-bidi-font-weight:
2104normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2105minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>My=</span></b></span><b
2106style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2107mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2108minor-latin'>1</span></b>; the drawing will update the moments</p>
2109
2110<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2111 id="Picture_x0020_22" o:spid="_x0000_i1039" type="#_x0000_t75" style='width:5in;
2112 height:368.25pt;visibility:visible;mso-wrap-style:square'>
2113 <v:imagedata src="Magnetic-II_files/image051.png" o:title=""/>
2114</v:shape><![endif]--><![if !vml]><img border=0 width=480 height=491
2115src="Magnetic-II_files/image074.png" v:shapes="Picture_x0020_22"><![endif]></span></p>
2116
2117<p class=MsoNormal><span class=GramE>which</span> is now a ferromagnetic
2118structure. Clearly, this is not correct since we know the material is an
2119antiferromagnet. Therefore, in <span class=SpellE>Pn’nm</span>’ My=0 and <span
2120class=SpellE>Mx</span> &gt; 0. So we should try refining <span class=SpellE>Mx</span>
2121with <span class=GramE>My</span> fixed. Change <span class=SpellE><b
2122style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2123mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2124minor-latin'>Mx</span></b></span><b style='mso-bidi-font-weight:normal'><span
2125style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2126mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>=1</span></b>
2127and <span class=GramE><b style='mso-bidi-font-weight:normal'><span
2128style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2129mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>My=</span></b></span><b
2130style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2131mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2132minor-latin'>0</span></b> and select the <b style='mso-bidi-font-weight:normal'><span
2133style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2134mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>M</span></b>
2135refine flag. Then go to the <b style='mso-bidi-font-weight:normal'><span
2136style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2137mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Constraints</span></b>
2138entry<br>
2139<span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_42"
2140 o:spid="_x0000_i1038" type="#_x0000_t75" style='width:361.5pt;height:196.5pt;
2141 visibility:visible;mso-wrap-style:square'>
2142 <v:imagedata src="Magnetic-II_files/image048.png" o:title=""/>
2143</v:shape><![endif]--><![if !vml]><img border=0 width=482 height=262
2144src="Magnetic-II_files/image076.png" v:shapes="Picture_x0020_42"><![endif]></span></p>
2145
2146<p class=MsoNormal>Do <b style='mso-bidi-font-weight:normal'><span
2147style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2148mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Edit Constr<span
2149class=GramE>./</span>Add hold</span></b> for <b style='mso-bidi-font-weight:
2150normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2151minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>1::Amy:0</span></b>.
2152Now do <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2153mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2154minor-latin'>Calculate/Refine</span></b>. The residual is quite poor wR~39%)
2155and <span class=SpellE>Mx</span> did not change much. Even after including
2156refinement of the rather large sample displacements (recall the 150K
2157refinement) <span class=SpellE>wR</span> ~ 28%. Perhaps this isn’t the correct
2158structure, so let’s look for another. <b style='mso-bidi-font-weight:normal'><span
2159style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2160mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Save</span></b>
2161the project (it still might be useful).</p>
2162
2163<h2>Step 7. Select 2nd magnetic structure</h2>
2164
2165<p class=MsoNormal>To continue the selection process, we need to use the saved
2166project used for the first selection because it contains the table of possible
2167magnetic space groups generated by k-SUBGROUPSMAG. Do <b style='mso-bidi-font-weight:
2168normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2169minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Open
2170project</span></b> from the main menu and select <b style='mso-bidi-font-weight:
2171normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2172minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Cr2WO6.gpx</span></b>;
2173you’ll see a reminder to save the old project (we just did this) and select the
2174<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2175mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2176minor-latin'>Cr2WO6</span></b> phase (should be the only one); the General tab
2177will be shown</p>
2178
2179<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2180 id="Picture_x0020_24" o:spid="_x0000_i1037" type="#_x0000_t75" style='width:358.5pt;
2181 height:189.75pt;visibility:visible;mso-wrap-style:square'>
2182 <v:imagedata src="Magnetic-II_files/image055.png" o:title=""/>
2183</v:shape><![endif]--><![if !vml]><img border=0 width=478 height=253
2184src="Magnetic-II_files/image083.png" v:shapes="Picture_x0020_24"><![endif]></span></p>
2185
2186<p class=MsoNormal>Do <b style='mso-bidi-font-weight:normal'><span
2187style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2188mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Compute/Select
2189magnetic phase</span></b> from the menu; the popup should look like</p>
2190
2191<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2192 id="Picture_x0020_46" o:spid="_x0000_i1036" type="#_x0000_t75" style='width:195pt;
2193 height:200.25pt;visibility:visible;mso-wrap-style:square'>
2194 <v:imagedata src="Magnetic-II_files/image065.png" o:title=""/>
2195</v:shape><![endif]--><![if !vml]><img border=0 width=260 height=267
2196src="Magnetic-II_files/image065.png" v:shapes="Picture_x0020_46"><![endif]></span></p>
2197
2198<p class=MsoNormal>We have already tried #40 (<span class=SpellE>Pn’nm</span>’),
2199so let’s try <b style='mso-bidi-font-weight:normal'><span style='font-family:
2200"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
2201minor-latin;mso-bidi-theme-font:minor-latin'>(43) <span class=SpellE>Pnn’m</span></span></b>
2202next. Select it and press <b style='mso-bidi-font-weight:normal'><span
2203style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2204mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>OK</span></b>;
2205a popup will appear</p>
2206
2207<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2208 id="Picture_x0020_26" o:spid="_x0000_i1035" type="#_x0000_t75" style='width:264.75pt;
2209 height:92.25pt;visibility:visible;mso-wrap-style:square'>
2210 <v:imagedata src="Magnetic-II_files/image058.png" o:title=""/>
2211</v:shape><![endif]--><![if !vml]><img border=0 width=353 height=123
2212src="Magnetic-II_files/image058.png" v:shapes="Picture_x0020_26"><![endif]></span></p>
2213
2214<p class=MsoNormal>This is similar to #40; one magnetic Cr atom with allowed <span
2215class=SpellE>Mx</span> &amp; My moment components. Press <b style='mso-bidi-font-weight:
2216normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2217minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Yes</span></b>.
2218The project will be saved and a new project <b style='mso-bidi-font-weight:
2219normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2220minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Cr2WO6
2221mag_43.gpx</span></b> will be created. The General tab for this new phase will
2222be shown</p>
2223
2224<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2225 id="Picture_x0020_27" o:spid="_x0000_i1034" type="#_x0000_t75" style='width:360.75pt;
2226 height:192.75pt;visibility:visible;mso-wrap-style:square'>
2227 <v:imagedata src="Magnetic-II_files/image059.png" o:title=""/>
2228</v:shape><![endif]--><![if !vml]><img border=0 width=481 height=257
2229src="Magnetic-II_files/image085.png" v:shapes="Picture_x0020_27"><![endif]></span></p>
2230
2231<p class=MsoNormal>Select the <b style='mso-bidi-font-weight:normal'><span
2232style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2233mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Atoms</span></b>
2234tab</p>
2235
2236<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2237 id="Picture_x0020_28" o:spid="_x0000_i1033" type="#_x0000_t75" style='width:360.75pt;
2238 height:1in;visibility:visible;mso-wrap-style:square'>
2239 <v:imagedata src="Magnetic-II_files/image069.png" o:title=""/>
2240</v:shape><![endif]--><![if !vml]><img border=0 width=481 height=96
2241src="Magnetic-II_files/image087.png" v:shapes="Picture_x0020_28"><![endif]></span></p>
2242
2243<p class=MsoNormal>Again <span class=SpellE>Mx</span> &amp; <span class=GramE>My
2244are</span> allowed moments but we don’t know what their values are. We can try
2245drawing each; set <span class=SpellE><b style='mso-bidi-font-weight:normal'><span
2246style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2247mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Mx</span></b></span><b
2248style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2249mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2250minor-latin'>=1</span></b> &amp; <span class=GramE><b style='mso-bidi-font-weight:
2251normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2252minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>My=</span></b></span><b
2253style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2254mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2255minor-latin'>0</span></b>. Select the <b style='mso-bidi-font-weight:normal'><span
2256style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2257mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Draw Ato</span></b>ms
2258tab, select the Cr atom and do <b style='mso-bidi-font-weight:normal'><span
2259style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2260mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Edit
2261Atoms/Fill unit cell</span></b>; the drawing will show</p>
2262
2263<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2264 id="Picture_x0020_29" o:spid="_x0000_i1032" type="#_x0000_t75" style='width:362.25pt;
2265 height:370.5pt;visibility:visible;mso-wrap-style:square'>
2266 <v:imagedata src="Magnetic-II_files/image071.png" o:title=""/>
2267</v:shape><![endif]--><![if !vml]><img border=0 width=483 height=494
2268src="Magnetic-II_files/image088.png" v:shapes="Picture_x0020_29"><![endif]></span></p>
2269
2270<p class=MsoNormal><span class=GramE>which</span> is an antiferromagnetic
2271structure. Now try <span class=SpellE><b style='mso-bidi-font-weight:normal'><span
2272style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2273mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Mx</span></b></span><b
2274style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2275mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2276minor-latin'>=0</span></b> and <span class=GramE><b style='mso-bidi-font-weight:
2277normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2278minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>My=</span></b></span><b
2279style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2280mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2281minor-latin'>1</span></b>; the structure will show</p>
2282
2283<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2284 id="Picture_x0020_30" o:spid="_x0000_i1031" type="#_x0000_t75" style='width:360.75pt;
2285 height:369.75pt;visibility:visible;mso-wrap-style:square'>
2286 <v:imagedata src="Magnetic-II_files/image073.png" o:title=""/>
2287</v:shape><![endif]--><![if !vml]><img border=0 width=481 height=493
2288src="Magnetic-II_files/image089.png" v:shapes="Picture_x0020_30"><![endif]></span></p>
2289
2290<p class=MsoNormal><span class=GramE>which</span> is yet another
2291antiferromagnetic structure. We can try each one or just set <span
2292class=SpellE>Mx</span>=1 and <span class=GramE>My=</span>1 and refine both to
2293see where it goes. Set <span class=SpellE><b style='mso-bidi-font-weight:normal'><span
2294style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2295mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Mx</span></b></span><b
2296style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2297mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2298minor-latin'>=1</span></b>, <span class=GramE><b style='mso-bidi-font-weight:
2299normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2300minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>My=</span></b></span><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'>1</span></b> and clear any refinement flags in both phases (see <b
2304style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2305mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2306minor-latin'>General</span></b> &amp; <b style='mso-bidi-font-weight:normal'><span
2307style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2308mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Atoms</span></b>
2309for both phases). Do <b style='mso-bidi-font-weight:normal'><span
2310style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2311mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Calculate/Refine</span></b>
2312from the main menu; <span class=SpellE>wR</span> is ~39%. Next, set the <b
2313style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2314mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2315minor-latin'>M</span></b> refinement flag for the magnetic Cr atom and repeat <b
2316style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2317mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2318minor-latin'>Calculate/Refine</span></b>; <span class=SpellE>wR</span> drops to
2319~37%. Most importantly, <span class=SpellE>Mx</span> is close to zero and <span
2320class=GramE>My</span> ~2.3. Add the sample displacement parameters (set radius
2321to <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2322mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2323minor-latin'>1000</span></b>) and refine again. <span class=SpellE><span
2324class=GramE>wR</span></span> drops to ~ 23% which is much better than a similar
2325refinement for #40 (~ 28%). </p>
2326
2327<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2328 id="Picture_x0020_31" o:spid="_x0000_i1030" type="#_x0000_t75" style='width:358.5pt;
2329 height:366.75pt;visibility:visible;mso-wrap-style:square'>
2330 <v:imagedata src="Magnetic-II_files/image075.png" o:title=""/>
2331</v:shape><![endif]--><![if !vml]><img border=0 width=478 height=489
2332src="Magnetic-II_files/image090.png" v:shapes="Picture_x0020_31"><![endif]></span></p>
2333
2334<p class=MsoNormal>Moreover, the 001 magnetic reflection has considerable
2335calculated intensity; the overall fit is pretty good (except for perhaps
2336lattice parameters). Next we will complete the refinement using this solution.</p>
2337
2338<h3>Step 8. Complete refinement of structure #43 (<span class=SpellE>Pnn’m</span>)
2339for Cr<sub>2</sub>WO<sub>6</sub></h3>
2340
2341<p class=MsoNormal>From what we noticed about the initial refinement for this
2342solution, <span class=SpellE>Mx</span>=0 and needs to be held there. So select
2343the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2344mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2345minor-latin'>Atoms</span></b> tab for the magnetic phase</p>
2346
2347<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2348 id="Picture_x0020_32" o:spid="_x0000_i1029" type="#_x0000_t75" style='width:5in;
2349 height:70.5pt;visibility:visible;mso-wrap-style:square'>
2350 <v:imagedata src="Magnetic-II_files/image081.png" o:title=""/>
2351</v:shape><![endif]--><![if !vml]><img border=0 width=480 height=94
2352src="Magnetic-II_files/image092.png" v:shapes="Picture_x0020_32"><![endif]></span></p>
2353
2354<p class=MsoNormal>Set <span class=SpellE><b style='mso-bidi-font-weight:normal'><span
2355style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2356mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Mx</span></b></span><b
2357style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2358mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2359minor-latin'>=0</span></b>. Next, select the <b style='mso-bidi-font-weight:
2360normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2361minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>General</span></b>
2362tab for each phase and check the <b style='mso-bidi-font-weight:normal'><span
2363style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2364mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Refine unit
2365cell</span></b> box for each. Next, we have to set the hold on <span
2366class=SpellE>Mx</span>; select <b style='mso-bidi-font-weight:normal'><span
2367style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2368mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Constraints</span></b></p>
2369
2370<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2371 id="_x0000_i1028" type="#_x0000_t75" style='width:359.25pt;height:152.25pt;
2372 visibility:visible;mso-wrap-style:square'>
2373 <v:imagedata src="Magnetic-II_files/image094.png" o:title=""/>
2374</v:shape><![endif]--><![if !vml]><img border=0 width=479 height=203
2375src="Magnetic-II_files/image096.png" v:shapes="_x0000_i1028"><![endif]></span></p>
2376
2377<p class=MsoNormal>Notice the two constraints which ties the two normally
2378inequivalent orthorhombic metric tensor elements to a single tetragonal one.
2379Now finally add the hold on <span class=SpellE>Mx</span>; Do <b
2380style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2381mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2382minor-latin'>Edit Constr<span class=GramE>./</span>Add hold</span></b>; select <b
2383style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2384mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2385minor-latin'>1::AMx:0</span></b>. The constraints should look like</p>
2386
2387<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2388 id="Picture_x0020_41" o:spid="_x0000_i1027" type="#_x0000_t75" style='width:358.5pt;
2389 height:152.25pt;visibility:visible;mso-wrap-style:square'>
2390 <v:imagedata src="Magnetic-II_files/image097.png" o:title=""/>
2391</v:shape><![endif]--><![if !vml]><img border=0 width=478 height=203
2392src="Magnetic-II_files/image098.png" v:shapes="Picture_x0020_41"><![endif]></span></p>
2393
2394<p class=MsoNormal>Now do <b style='mso-bidi-font-weight:normal'><span
2395style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2396mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Calculate/Refine</span></b>;
2397the residual immediately drops to 12.2%. Finally, add refinement of atom
2398positions and <span class=SpellE>Uisos</span> to both phases and repeat <b
2399style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2400mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2401minor-latin'>Calculate/Refine</span></b>. My residual is 11.75% and the plot
2402shows a nice fit for this magnetic structure</p>
2403
2404<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2405 id="Picture_x0020_39" o:spid="_x0000_i1026" type="#_x0000_t75" style='width:358.5pt;
2406 height:369pt;visibility:visible;mso-wrap-style:square'>
2407 <v:imagedata src="Magnetic-II_files/image093.png" o:title=""/>
2408</v:shape><![endif]--><![if !vml]><img border=0 width=478 height=492
2409src="Magnetic-II_files/image099.png" v:shapes="Picture_x0020_39"><![endif]></span></p>
2410
2411<p class=MsoNormal>The remaining misfits are from some contaminating phase(s)
2412because they are not indexed by either the chemical or magnetic phases. A bit
2413more improvement can be made by using 6 background terms and including the <b
2414style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2415mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2416minor-latin'>U</span></b>, <b style='mso-bidi-font-weight:normal'><span
2417style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2418mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>V</span></b>,
2419<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2420mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2421minor-latin'>W</span></b> and <b style='mso-bidi-font-weight:normal'><span
2422style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2423mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>SH/L</span></b>
2424instrument parameter coefficients. My <span class=SpellE>wR</span> was ~11%.
2425The magnetic structure is</p>
2426
2427<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2428 id="Picture_x0020_40" o:spid="_x0000_i1025" type="#_x0000_t75" style='width:5in;
2429 height:370.5pt;visibility:visible;mso-wrap-style:square'>
2430 <v:imagedata src="Magnetic-II_files/image095.png" o:title=""/>
2431</v:shape><![endif]--><![if !vml]><img border=0 width=480 height=494
2432src="Magnetic-II_files/image100.png" v:shapes="Picture_x0020_40"><![endif]></span></p>
2433
2434<p class=MsoNormal>The Cr magnetic moment (m<sub>y</sub>) = 2.35(2) shown in <b
2435style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2436mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2437minor-latin'>Cr2WO6 mag_43.lst</span></b>. Notice that the chemical space group
2438is tetragonal; although the effect is very small, the magnetic ordering will
2439reduce the chemical cell symmetry to match the magnetic symmetry. The analysis
2440presented here gives the proper subgroup needed for this description, <span
2441class=SpellE>Pnnm</span>, along with the transformation (<span class=SpellE>a<span
2442class=GramE>,b,c</span></span>)+0,0,0. This concludes this tutorial; you may
2443wish to save the project.</p>
2444
2445</div>
2446
2447</body>
2448
2449</html>
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