source: Tutorials/CWNeutron/Neutron CW Powder Data.htm @ 2388

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412  <w:LsdException Locked="false" Priority="62" Name="Light Grid Accent 1"/>
413  <w:LsdException Locked="false" Priority="63" Name="Medium Shading 1 Accent 1"/>
414  <w:LsdException Locked="false" Priority="64" Name="Medium Shading 2 Accent 1"/>
415  <w:LsdException Locked="false" Priority="65" Name="Medium List 1 Accent 1"/>
416  <w:LsdException Locked="false" SemiHidden="true" Name="Revision"/>
417  <w:LsdException Locked="false" Priority="34" QFormat="true"
418   Name="List Paragraph"/>
419  <w:LsdException Locked="false" Priority="29" QFormat="true" Name="Quote"/>
420  <w:LsdException Locked="false" Priority="30" QFormat="true"
421   Name="Intense Quote"/>
422  <w:LsdException Locked="false" Priority="66" Name="Medium List 2 Accent 1"/>
423  <w:LsdException Locked="false" Priority="67" Name="Medium Grid 1 Accent 1"/>
424  <w:LsdException Locked="false" Priority="68" Name="Medium Grid 2 Accent 1"/>
425  <w:LsdException Locked="false" Priority="69" Name="Medium Grid 3 Accent 1"/>
426  <w:LsdException Locked="false" Priority="70" Name="Dark List Accent 1"/>
427  <w:LsdException Locked="false" Priority="71" Name="Colorful Shading Accent 1"/>
428  <w:LsdException Locked="false" Priority="72" Name="Colorful List Accent 1"/>
429  <w:LsdException Locked="false" Priority="73" Name="Colorful Grid Accent 1"/>
430  <w:LsdException Locked="false" Priority="60" Name="Light Shading Accent 2"/>
431  <w:LsdException Locked="false" Priority="61" Name="Light List Accent 2"/>
432  <w:LsdException Locked="false" Priority="62" Name="Light Grid Accent 2"/>
433  <w:LsdException Locked="false" Priority="63" Name="Medium Shading 1 Accent 2"/>
434  <w:LsdException Locked="false" Priority="64" Name="Medium Shading 2 Accent 2"/>
435  <w:LsdException Locked="false" Priority="65" Name="Medium List 1 Accent 2"/>
436  <w:LsdException Locked="false" Priority="66" Name="Medium List 2 Accent 2"/>
437  <w:LsdException Locked="false" Priority="67" Name="Medium Grid 1 Accent 2"/>
438  <w:LsdException Locked="false" Priority="68" Name="Medium Grid 2 Accent 2"/>
439  <w:LsdException Locked="false" Priority="69" Name="Medium Grid 3 Accent 2"/>
440  <w:LsdException Locked="false" Priority="70" Name="Dark List Accent 2"/>
441  <w:LsdException Locked="false" Priority="71" Name="Colorful Shading Accent 2"/>
442  <w:LsdException Locked="false" Priority="72" Name="Colorful List Accent 2"/>
443  <w:LsdException Locked="false" Priority="73" Name="Colorful Grid Accent 2"/>
444  <w:LsdException Locked="false" Priority="60" Name="Light Shading Accent 3"/>
445  <w:LsdException Locked="false" Priority="61" Name="Light List Accent 3"/>
446  <w:LsdException Locked="false" Priority="62" Name="Light Grid Accent 3"/>
447  <w:LsdException Locked="false" Priority="63" Name="Medium Shading 1 Accent 3"/>
448  <w:LsdException Locked="false" Priority="64" Name="Medium Shading 2 Accent 3"/>
449  <w:LsdException Locked="false" Priority="65" Name="Medium List 1 Accent 3"/>
450  <w:LsdException Locked="false" Priority="66" Name="Medium List 2 Accent 3"/>
451  <w:LsdException Locked="false" Priority="67" Name="Medium Grid 1 Accent 3"/>
452  <w:LsdException Locked="false" Priority="68" Name="Medium Grid 2 Accent 3"/>
453  <w:LsdException Locked="false" Priority="69" Name="Medium Grid 3 Accent 3"/>
454  <w:LsdException Locked="false" Priority="70" Name="Dark List Accent 3"/>
455  <w:LsdException Locked="false" Priority="71" Name="Colorful Shading Accent 3"/>
456  <w:LsdException Locked="false" Priority="72" Name="Colorful List Accent 3"/>
457  <w:LsdException Locked="false" Priority="73" Name="Colorful Grid Accent 3"/>
458  <w:LsdException Locked="false" Priority="60" Name="Light Shading Accent 4"/>
459  <w:LsdException Locked="false" Priority="61" Name="Light List Accent 4"/>
460  <w:LsdException Locked="false" Priority="62" Name="Light Grid Accent 4"/>
461  <w:LsdException Locked="false" Priority="63" Name="Medium Shading 1 Accent 4"/>
462  <w:LsdException Locked="false" Priority="64" Name="Medium Shading 2 Accent 4"/>
463  <w:LsdException Locked="false" Priority="65" Name="Medium List 1 Accent 4"/>
464  <w:LsdException Locked="false" Priority="66" Name="Medium List 2 Accent 4"/>
465  <w:LsdException Locked="false" Priority="67" Name="Medium Grid 1 Accent 4"/>
466  <w:LsdException Locked="false" Priority="68" Name="Medium Grid 2 Accent 4"/>
467  <w:LsdException Locked="false" Priority="69" Name="Medium Grid 3 Accent 4"/>
468  <w:LsdException Locked="false" Priority="70" Name="Dark List Accent 4"/>
469  <w:LsdException Locked="false" Priority="71" Name="Colorful Shading Accent 4"/>
470  <w:LsdException Locked="false" Priority="72" Name="Colorful List Accent 4"/>
471  <w:LsdException Locked="false" Priority="73" Name="Colorful Grid Accent 4"/>
472  <w:LsdException Locked="false" Priority="60" Name="Light Shading Accent 5"/>
473  <w:LsdException Locked="false" Priority="61" Name="Light List Accent 5"/>
474  <w:LsdException Locked="false" Priority="62" Name="Light Grid Accent 5"/>
475  <w:LsdException Locked="false" Priority="63" Name="Medium Shading 1 Accent 5"/>
476  <w:LsdException Locked="false" Priority="64" Name="Medium Shading 2 Accent 5"/>
477  <w:LsdException Locked="false" Priority="65" Name="Medium List 1 Accent 5"/>
478  <w:LsdException Locked="false" Priority="66" Name="Medium List 2 Accent 5"/>
479  <w:LsdException Locked="false" Priority="67" Name="Medium Grid 1 Accent 5"/>
480  <w:LsdException Locked="false" Priority="68" Name="Medium Grid 2 Accent 5"/>
481  <w:LsdException Locked="false" Priority="69" Name="Medium Grid 3 Accent 5"/>
482  <w:LsdException Locked="false" Priority="70" Name="Dark List Accent 5"/>
483  <w:LsdException Locked="false" Priority="71" Name="Colorful Shading Accent 5"/>
484  <w:LsdException Locked="false" Priority="72" Name="Colorful List Accent 5"/>
485  <w:LsdException Locked="false" Priority="73" Name="Colorful Grid Accent 5"/>
486  <w:LsdException Locked="false" Priority="60" Name="Light Shading Accent 6"/>
487  <w:LsdException Locked="false" Priority="61" Name="Light List Accent 6"/>
488  <w:LsdException Locked="false" Priority="62" Name="Light Grid Accent 6"/>
489  <w:LsdException Locked="false" Priority="63" Name="Medium Shading 1 Accent 6"/>
490  <w:LsdException Locked="false" Priority="64" Name="Medium Shading 2 Accent 6"/>
491  <w:LsdException Locked="false" Priority="65" Name="Medium List 1 Accent 6"/>
492  <w:LsdException Locked="false" Priority="66" Name="Medium List 2 Accent 6"/>
493  <w:LsdException Locked="false" Priority="67" Name="Medium Grid 1 Accent 6"/>
494  <w:LsdException Locked="false" Priority="68" Name="Medium Grid 2 Accent 6"/>
495  <w:LsdException Locked="false" Priority="69" Name="Medium Grid 3 Accent 6"/>
496  <w:LsdException Locked="false" Priority="70" Name="Dark List Accent 6"/>
497  <w:LsdException Locked="false" Priority="71" Name="Colorful Shading Accent 6"/>
498  <w:LsdException Locked="false" Priority="72" Name="Colorful List Accent 6"/>
499  <w:LsdException Locked="false" Priority="73" Name="Colorful Grid Accent 6"/>
500  <w:LsdException Locked="false" Priority="19" QFormat="true"
501   Name="Subtle Emphasis"/>
502  <w:LsdException Locked="false" Priority="21" QFormat="true"
503   Name="Intense Emphasis"/>
504  <w:LsdException Locked="false" Priority="31" QFormat="true"
505   Name="Subtle Reference"/>
506  <w:LsdException Locked="false" Priority="32" QFormat="true"
507   Name="Intense Reference"/>
508  <w:LsdException Locked="false" Priority="33" QFormat="true" Name="Book Title"/>
509  <w:LsdException Locked="false" Priority="37" SemiHidden="true"
510   UnhideWhenUsed="true" Name="Bibliography"/>
511  <w:LsdException Locked="false" Priority="39" SemiHidden="true"
512   UnhideWhenUsed="true" QFormat="true" Name="TOC Heading"/>
513  <w:LsdException Locked="false" Priority="41" Name="Plain Table 1"/>
514  <w:LsdException Locked="false" Priority="42" Name="Plain Table 2"/>
515  <w:LsdException Locked="false" Priority="43" Name="Plain Table 3"/>
516  <w:LsdException Locked="false" Priority="44" Name="Plain Table 4"/>
517  <w:LsdException Locked="false" Priority="45" Name="Plain Table 5"/>
518  <w:LsdException Locked="false" Priority="40" Name="Grid Table Light"/>
519  <w:LsdException Locked="false" Priority="46" Name="Grid Table 1 Light"/>
520  <w:LsdException Locked="false" Priority="47" Name="Grid Table 2"/>
521  <w:LsdException Locked="false" Priority="48" Name="Grid Table 3"/>
522  <w:LsdException Locked="false" Priority="49" Name="Grid Table 4"/>
523  <w:LsdException Locked="false" Priority="50" Name="Grid Table 5 Dark"/>
524  <w:LsdException Locked="false" Priority="51" Name="Grid Table 6 Colorful"/>
525  <w:LsdException Locked="false" Priority="52" Name="Grid Table 7 Colorful"/>
526  <w:LsdException Locked="false" Priority="46"
527   Name="Grid Table 1 Light Accent 1"/>
528  <w:LsdException Locked="false" Priority="47" Name="Grid Table 2 Accent 1"/>
529  <w:LsdException Locked="false" Priority="48" Name="Grid Table 3 Accent 1"/>
530  <w:LsdException Locked="false" Priority="49" Name="Grid Table 4 Accent 1"/>
531  <w:LsdException Locked="false" Priority="50" Name="Grid Table 5 Dark Accent 1"/>
532  <w:LsdException Locked="false" Priority="51"
533   Name="Grid Table 6 Colorful Accent 1"/>
534  <w:LsdException Locked="false" Priority="52"
535   Name="Grid Table 7 Colorful Accent 1"/>
536  <w:LsdException Locked="false" Priority="46"
537   Name="Grid Table 1 Light Accent 2"/>
538  <w:LsdException Locked="false" Priority="47" Name="Grid Table 2 Accent 2"/>
539  <w:LsdException Locked="false" Priority="48" Name="Grid Table 3 Accent 2"/>
540  <w:LsdException Locked="false" Priority="49" Name="Grid Table 4 Accent 2"/>
541  <w:LsdException Locked="false" Priority="50" Name="Grid Table 5 Dark Accent 2"/>
542  <w:LsdException Locked="false" Priority="51"
543   Name="Grid Table 6 Colorful Accent 2"/>
544  <w:LsdException Locked="false" Priority="52"
545   Name="Grid Table 7 Colorful Accent 2"/>
546  <w:LsdException Locked="false" Priority="46"
547   Name="Grid Table 1 Light Accent 3"/>
548  <w:LsdException Locked="false" Priority="47" Name="Grid Table 2 Accent 3"/>
549  <w:LsdException Locked="false" Priority="48" Name="Grid Table 3 Accent 3"/>
550  <w:LsdException Locked="false" Priority="49" Name="Grid Table 4 Accent 3"/>
551  <w:LsdException Locked="false" Priority="50" Name="Grid Table 5 Dark Accent 3"/>
552  <w:LsdException Locked="false" Priority="51"
553   Name="Grid Table 6 Colorful Accent 3"/>
554  <w:LsdException Locked="false" Priority="52"
555   Name="Grid Table 7 Colorful Accent 3"/>
556  <w:LsdException Locked="false" Priority="46"
557   Name="Grid Table 1 Light Accent 4"/>
558  <w:LsdException Locked="false" Priority="47" Name="Grid Table 2 Accent 4"/>
559  <w:LsdException Locked="false" Priority="48" Name="Grid Table 3 Accent 4"/>
560  <w:LsdException Locked="false" Priority="49" Name="Grid Table 4 Accent 4"/>
561  <w:LsdException Locked="false" Priority="50" Name="Grid Table 5 Dark Accent 4"/>
562  <w:LsdException Locked="false" Priority="51"
563   Name="Grid Table 6 Colorful Accent 4"/>
564  <w:LsdException Locked="false" Priority="52"
565   Name="Grid Table 7 Colorful Accent 4"/>
566  <w:LsdException Locked="false" Priority="46"
567   Name="Grid Table 1 Light Accent 5"/>
568  <w:LsdException Locked="false" Priority="47" Name="Grid Table 2 Accent 5"/>
569  <w:LsdException Locked="false" Priority="48" Name="Grid Table 3 Accent 5"/>
570  <w:LsdException Locked="false" Priority="49" Name="Grid Table 4 Accent 5"/>
571  <w:LsdException Locked="false" Priority="50" Name="Grid Table 5 Dark Accent 5"/>
572  <w:LsdException Locked="false" Priority="51"
573   Name="Grid Table 6 Colorful Accent 5"/>
574  <w:LsdException Locked="false" Priority="52"
575   Name="Grid Table 7 Colorful Accent 5"/>
576  <w:LsdException Locked="false" Priority="46"
577   Name="Grid Table 1 Light Accent 6"/>
578  <w:LsdException Locked="false" Priority="47" Name="Grid Table 2 Accent 6"/>
579  <w:LsdException Locked="false" Priority="48" Name="Grid Table 3 Accent 6"/>
580  <w:LsdException Locked="false" Priority="49" Name="Grid Table 4 Accent 6"/>
581  <w:LsdException Locked="false" Priority="50" Name="Grid Table 5 Dark Accent 6"/>
582  <w:LsdException Locked="false" Priority="51"
583   Name="Grid Table 6 Colorful Accent 6"/>
584  <w:LsdException Locked="false" Priority="52"
585   Name="Grid Table 7 Colorful Accent 6"/>
586  <w:LsdException Locked="false" Priority="46" Name="List Table 1 Light"/>
587  <w:LsdException Locked="false" Priority="47" Name="List Table 2"/>
588  <w:LsdException Locked="false" Priority="48" Name="List Table 3"/>
589  <w:LsdException Locked="false" Priority="49" Name="List Table 4"/>
590  <w:LsdException Locked="false" Priority="50" Name="List Table 5 Dark"/>
591  <w:LsdException Locked="false" Priority="51" Name="List Table 6 Colorful"/>
592  <w:LsdException Locked="false" Priority="52" Name="List Table 7 Colorful"/>
593  <w:LsdException Locked="false" Priority="46"
594   Name="List Table 1 Light Accent 1"/>
595  <w:LsdException Locked="false" Priority="47" Name="List Table 2 Accent 1"/>
596  <w:LsdException Locked="false" Priority="48" Name="List Table 3 Accent 1"/>
597  <w:LsdException Locked="false" Priority="49" Name="List Table 4 Accent 1"/>
598  <w:LsdException Locked="false" Priority="50" Name="List Table 5 Dark Accent 1"/>
599  <w:LsdException Locked="false" Priority="51"
600   Name="List Table 6 Colorful Accent 1"/>
601  <w:LsdException Locked="false" Priority="52"
602   Name="List Table 7 Colorful Accent 1"/>
603  <w:LsdException Locked="false" Priority="46"
604   Name="List Table 1 Light Accent 2"/>
605  <w:LsdException Locked="false" Priority="47" Name="List Table 2 Accent 2"/>
606  <w:LsdException Locked="false" Priority="48" Name="List Table 3 Accent 2"/>
607  <w:LsdException Locked="false" Priority="49" Name="List Table 4 Accent 2"/>
608  <w:LsdException Locked="false" Priority="50" Name="List Table 5 Dark Accent 2"/>
609  <w:LsdException Locked="false" Priority="51"
610   Name="List Table 6 Colorful Accent 2"/>
611  <w:LsdException Locked="false" Priority="52"
612   Name="List Table 7 Colorful Accent 2"/>
613  <w:LsdException Locked="false" Priority="46"
614   Name="List Table 1 Light Accent 3"/>
615  <w:LsdException Locked="false" Priority="47" Name="List Table 2 Accent 3"/>
616  <w:LsdException Locked="false" Priority="48" Name="List Table 3 Accent 3"/>
617  <w:LsdException Locked="false" Priority="49" Name="List Table 4 Accent 3"/>
618  <w:LsdException Locked="false" Priority="50" Name="List Table 5 Dark Accent 3"/>
619  <w:LsdException Locked="false" Priority="51"
620   Name="List Table 6 Colorful Accent 3"/>
621  <w:LsdException Locked="false" Priority="52"
622   Name="List Table 7 Colorful Accent 3"/>
623  <w:LsdException Locked="false" Priority="46"
624   Name="List Table 1 Light Accent 4"/>
625  <w:LsdException Locked="false" Priority="47" Name="List Table 2 Accent 4"/>
626  <w:LsdException Locked="false" Priority="48" Name="List Table 3 Accent 4"/>
627  <w:LsdException Locked="false" Priority="49" Name="List Table 4 Accent 4"/>
628  <w:LsdException Locked="false" Priority="50" Name="List Table 5 Dark Accent 4"/>
629  <w:LsdException Locked="false" Priority="51"
630   Name="List Table 6 Colorful Accent 4"/>
631  <w:LsdException Locked="false" Priority="52"
632   Name="List Table 7 Colorful Accent 4"/>
633  <w:LsdException Locked="false" Priority="46"
634   Name="List Table 1 Light Accent 5"/>
635  <w:LsdException Locked="false" Priority="47" Name="List Table 2 Accent 5"/>
636  <w:LsdException Locked="false" Priority="48" Name="List Table 3 Accent 5"/>
637  <w:LsdException Locked="false" Priority="49" Name="List Table 4 Accent 5"/>
638  <w:LsdException Locked="false" Priority="50" Name="List Table 5 Dark Accent 5"/>
639  <w:LsdException Locked="false" Priority="51"
640   Name="List Table 6 Colorful Accent 5"/>
641  <w:LsdException Locked="false" Priority="52"
642   Name="List Table 7 Colorful Accent 5"/>
643  <w:LsdException Locked="false" Priority="46"
644   Name="List Table 1 Light Accent 6"/>
645  <w:LsdException Locked="false" Priority="47" Name="List Table 2 Accent 6"/>
646  <w:LsdException Locked="false" Priority="48" Name="List Table 3 Accent 6"/>
647  <w:LsdException Locked="false" Priority="49" Name="List Table 4 Accent 6"/>
648  <w:LsdException Locked="false" Priority="50" Name="List Table 5 Dark Accent 6"/>
649  <w:LsdException Locked="false" Priority="51"
650   Name="List Table 6 Colorful Accent 6"/>
651  <w:LsdException Locked="false" Priority="52"
652   Name="List Table 7 Colorful Accent 6"/>
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784a:link, span.MsoHyperlink
785        {mso-style-noshow:yes;
786        mso-style-priority:99;
787        color:blue;
788        text-decoration:underline;
789        text-underline:single;}
790a:visited, span.MsoHyperlinkFollowed
791        {mso-style-noshow:yes;
792        mso-style-priority:99;
793        color:purple;
794        text-decoration:underline;
795        text-underline:single;}
796p.MsoDocumentMap, li.MsoDocumentMap, div.MsoDocumentMap
797        {mso-style-noshow:yes;
798        mso-style-priority:99;
799        mso-style-link:"Document Map Char";
800        margin:0in;
801        margin-bottom:.0001pt;
802        mso-pagination:widow-orphan;
803        font-size:8.0pt;
804        font-family:"Tahoma",sans-serif;
805        mso-fareast-font-family:"Times New Roman";
806        mso-fareast-theme-font:minor-fareast;}
807p
808        {mso-style-noshow:yes;
809        mso-style-priority:99;
810        mso-margin-top-alt:auto;
811        margin-right:0in;
812        mso-margin-bottom-alt:auto;
813        margin-left:0in;
814        mso-pagination:widow-orphan;
815        font-size:12.0pt;
816        font-family:"Times New Roman",serif;
817        mso-fareast-font-family:"Times New Roman";
818        mso-fareast-theme-font:minor-fareast;}
819pre
820        {mso-style-noshow:yes;
821        mso-style-priority:99;
822        mso-style-link:"HTML Preformatted Char";
823        margin:0in;
824        margin-bottom:.0001pt;
825        mso-pagination:widow-orphan;
826        tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt;
827        font-size:10.0pt;
828        font-family:"Courier New";
829        mso-fareast-font-family:"Times New Roman";}
830p.MsoAcetate, li.MsoAcetate, div.MsoAcetate
831        {mso-style-noshow:yes;
832        mso-style-priority:99;
833        mso-style-link:"Balloon Text Char";
834        margin:0in;
835        margin-bottom:.0001pt;
836        mso-pagination:widow-orphan;
837        font-size:8.0pt;
838        font-family:"Tahoma",sans-serif;
839        mso-fareast-font-family:"Times New Roman";
840        mso-fareast-theme-font:minor-fareast;}
841span.MsoPlaceholderText
842        {mso-style-noshow:yes;
843        mso-style-priority:99;
844        mso-style-unhide:no;
845        color:gray;}
846p.MsoNoSpacing, li.MsoNoSpacing, div.MsoNoSpacing
847        {mso-style-noshow:yes;
848        mso-style-priority:1;
849        mso-style-unhide:no;
850        mso-style-qformat:yes;
851        mso-style-parent:"";
852        margin:0in;
853        margin-bottom:.0001pt;
854        mso-pagination:widow-orphan;
855        font-size:12.0pt;
856        font-family:"Times New Roman",serif;
857        mso-fareast-font-family:"Times New Roman";
858        mso-fareast-theme-font:minor-fareast;}
859p.MsoListParagraph, li.MsoListParagraph, div.MsoListParagraph
860        {mso-style-noshow:yes;
861        mso-style-priority:34;
862        mso-style-unhide:no;
863        mso-style-qformat:yes;
864        margin-top:0in;
865        margin-right:0in;
866        margin-bottom:0in;
867        margin-left:.5in;
868        margin-bottom:.0001pt;
869        mso-add-space:auto;
870        mso-pagination:widow-orphan;
871        font-size:12.0pt;
872        font-family:"Times New Roman",serif;
873        mso-fareast-font-family:"Times New Roman";
874        mso-fareast-theme-font:minor-fareast;}
875p.MsoListParagraphCxSpFirst, li.MsoListParagraphCxSpFirst, div.MsoListParagraphCxSpFirst
876        {mso-style-noshow:yes;
877        mso-style-priority:34;
878        mso-style-unhide:no;
879        mso-style-qformat:yes;
880        mso-style-type:export-only;
881        margin-top:0in;
882        margin-right:0in;
883        margin-bottom:0in;
884        margin-left:.5in;
885        margin-bottom:.0001pt;
886        mso-add-space:auto;
887        mso-pagination:widow-orphan;
888        font-size:12.0pt;
889        font-family:"Times New Roman",serif;
890        mso-fareast-font-family:"Times New Roman";
891        mso-fareast-theme-font:minor-fareast;}
892p.MsoListParagraphCxSpMiddle, li.MsoListParagraphCxSpMiddle, div.MsoListParagraphCxSpMiddle
893        {mso-style-noshow:yes;
894        mso-style-priority:34;
895        mso-style-unhide:no;
896        mso-style-qformat:yes;
897        mso-style-type:export-only;
898        margin-top:0in;
899        margin-right:0in;
900        margin-bottom:0in;
901        margin-left:.5in;
902        margin-bottom:.0001pt;
903        mso-add-space:auto;
904        mso-pagination:widow-orphan;
905        font-size:12.0pt;
906        font-family:"Times New Roman",serif;
907        mso-fareast-font-family:"Times New Roman";
908        mso-fareast-theme-font:minor-fareast;}
909p.MsoListParagraphCxSpLast, li.MsoListParagraphCxSpLast, div.MsoListParagraphCxSpLast
910        {mso-style-noshow:yes;
911        mso-style-priority:34;
912        mso-style-unhide:no;
913        mso-style-qformat:yes;
914        mso-style-type:export-only;
915        margin-top:0in;
916        margin-right:0in;
917        margin-bottom:0in;
918        margin-left:.5in;
919        margin-bottom:.0001pt;
920        mso-add-space:auto;
921        mso-pagination:widow-orphan;
922        font-size:12.0pt;
923        font-family:"Times New Roman",serif;
924        mso-fareast-font-family:"Times New Roman";
925        mso-fareast-theme-font:minor-fareast;}
926span.MsoIntenseReference
927        {mso-style-priority:32;
928        mso-style-unhide:no;
929        mso-style-qformat:yes;
930        font-variant:small-caps;
931        color:#C0504D;
932        mso-themecolor:accent2;
933        letter-spacing:.25pt;
934        font-weight:bold;
935        text-decoration:underline;
936        text-underline:single;}
937span.Heading1Char
938        {mso-style-name:"Heading 1 Char";
939        mso-style-priority:9;
940        mso-style-unhide:no;
941        mso-style-locked:yes;
942        mso-style-link:"Heading 1";
943        mso-ansi-font-size:24.0pt;
944        mso-bidi-font-size:24.0pt;
945        font-family:"Times New Roman",serif;
946        mso-ascii-font-family:"Times New Roman";
947        mso-fareast-font-family:"Times New Roman";
948        mso-fareast-theme-font:minor-fareast;
949        mso-hansi-font-family:"Times New Roman";
950        mso-bidi-font-family:"Times New Roman";
951        mso-font-kerning:18.0pt;
952        font-weight:bold;}
953span.Heading2Char
954        {mso-style-name:"Heading 2 Char";
955        mso-style-noshow:yes;
956        mso-style-priority:9;
957        mso-style-unhide:no;
958        mso-style-locked:yes;
959        mso-style-link:"Heading 2";
960        mso-ansi-font-size:18.0pt;
961        mso-bidi-font-size:18.0pt;
962        font-family:"Times New Roman",serif;
963        mso-ascii-font-family:"Times New Roman";
964        mso-fareast-font-family:"Times New Roman";
965        mso-fareast-theme-font:minor-fareast;
966        mso-hansi-font-family:"Times New Roman";
967        mso-bidi-font-family:"Times New Roman";
968        font-weight:bold;}
969span.Heading3Char
970        {mso-style-name:"Heading 3 Char";
971        mso-style-noshow:yes;
972        mso-style-priority:9;
973        mso-style-unhide:no;
974        mso-style-locked:yes;
975        mso-style-link:"Heading 3";
976        mso-ansi-font-size:13.5pt;
977        mso-bidi-font-size:13.5pt;
978        font-family:"Times New Roman",serif;
979        mso-ascii-font-family:"Times New Roman";
980        mso-fareast-font-family:"Times New Roman";
981        mso-fareast-theme-font:minor-fareast;
982        mso-hansi-font-family:"Times New Roman";
983        mso-bidi-font-family:"Times New Roman";
984        font-weight:bold;}
985span.Heading4Char
986        {mso-style-name:"Heading 4 Char";
987        mso-style-noshow:yes;
988        mso-style-priority:9;
989        mso-style-unhide:no;
990        mso-style-locked:yes;
991        mso-style-link:"Heading 4";
992        mso-ansi-font-size:13.0pt;
993        mso-bidi-font-size:13.0pt;
994        font-family:"Cambria",serif;
995        mso-ascii-font-family:Cambria;
996        mso-ascii-theme-font:major-latin;
997        mso-fareast-font-family:"Times New Roman";
998        mso-fareast-theme-font:major-fareast;
999        mso-hansi-font-family:Cambria;
1000        mso-hansi-theme-font:major-latin;
1001        mso-bidi-font-family:"Times New Roman";
1002        mso-bidi-theme-font:major-bidi;
1003        color:#4F81BD;
1004        mso-themecolor:accent1;
1005        font-weight:bold;
1006        font-style:italic;}
1007span.Heading5Char
1008        {mso-style-name:"Heading 5 Char";
1009        mso-style-noshow:yes;
1010        mso-style-priority:9;
1011        mso-style-unhide:no;
1012        mso-style-locked:yes;
1013        mso-style-link:"Heading 5";
1014        mso-ansi-font-size:12.0pt;
1015        mso-bidi-font-size:12.0pt;
1016        font-family:"Times New Roman",serif;
1017        mso-ascii-font-family:"Times New Roman";
1018        mso-fareast-font-family:"Times New Roman";
1019        mso-fareast-theme-font:minor-fareast;
1020        mso-hansi-font-family:"Times New Roman";
1021        mso-bidi-font-family:"Times New Roman";
1022        color:#4F4FFF;
1023        font-weight:bold;}
1024span.HTMLPreformattedChar
1025        {mso-style-name:"HTML Preformatted Char";
1026        mso-style-noshow:yes;
1027        mso-style-priority:99;
1028        mso-style-unhide:no;
1029        mso-style-locked:yes;
1030        mso-style-link:"HTML Preformatted";
1031        mso-ansi-font-size:10.0pt;
1032        mso-bidi-font-size:10.0pt;
1033        font-family:"Courier New";
1034        mso-ascii-font-family:"Courier New";
1035        mso-fareast-font-family:"Times New Roman";
1036        mso-hansi-font-family:"Courier New";
1037        mso-bidi-font-family:"Courier New";}
1038p.msonormal0, li.msonormal0, div.msonormal0
1039        {mso-style-name:msonormal;
1040        mso-style-noshow:yes;
1041        mso-style-priority:99;
1042        mso-style-unhide:no;
1043        mso-margin-top-alt:auto;
1044        margin-right:0in;
1045        mso-margin-bottom-alt:auto;
1046        margin-left:0in;
1047        mso-pagination:widow-orphan;
1048        font-size:12.0pt;
1049        font-family:"Times New Roman",serif;
1050        mso-fareast-font-family:"Times New Roman";
1051        mso-fareast-theme-font:minor-fareast;}
1052span.DocumentMapChar
1053        {mso-style-name:"Document Map Char";
1054        mso-style-noshow:yes;
1055        mso-style-priority:99;
1056        mso-style-unhide:no;
1057        mso-style-locked:yes;
1058        mso-style-link:"Document Map";
1059        mso-ansi-font-size:8.0pt;
1060        mso-bidi-font-size:8.0pt;
1061        font-family:"Tahoma",sans-serif;
1062        mso-ascii-font-family:Tahoma;
1063        mso-fareast-font-family:"Times New Roman";
1064        mso-fareast-theme-font:minor-fareast;
1065        mso-hansi-font-family:Tahoma;
1066        mso-bidi-font-family:Tahoma;}
1067span.BalloonTextChar
1068        {mso-style-name:"Balloon Text Char";
1069        mso-style-noshow:yes;
1070        mso-style-priority:99;
1071        mso-style-unhide:no;
1072        mso-style-locked:yes;
1073        mso-style-link:"Balloon Text";
1074        mso-ansi-font-size:8.0pt;
1075        mso-bidi-font-size:8.0pt;
1076        font-family:"Tahoma",sans-serif;
1077        mso-ascii-font-family:Tahoma;
1078        mso-fareast-font-family:"Times New Roman";
1079        mso-fareast-theme-font:minor-fareast;
1080        mso-hansi-font-family:Tahoma;
1081        mso-bidi-font-family:Tahoma;}
1082span.SpellE
1083        {mso-style-name:"";
1084        mso-spl-e:yes;}
1085span.GramE
1086        {mso-style-name:"";
1087        mso-gram-e:yes;}
1088.MsoChpDefault
1089        {mso-style-type:export-only;
1090        mso-default-props:yes;
1091        font-size:10.0pt;
1092        mso-ansi-font-size:10.0pt;
1093        mso-bidi-font-size:10.0pt;
1094        font-family:"Calibri",sans-serif;
1095        mso-ascii-font-family:Calibri;
1096        mso-ascii-theme-font:minor-latin;
1097        mso-fareast-font-family:Calibri;
1098        mso-fareast-theme-font:minor-latin;
1099        mso-hansi-font-family:Calibri;
1100        mso-hansi-theme-font:minor-latin;
1101        mso-bidi-font-family:"Times New Roman";
1102        mso-bidi-theme-font:minor-bidi;}
1103@page WordSection1
1104        {size:8.5in 11.0in;
1105        margin:1.0in 1.0in 1.0in 1.0in;
1106        mso-header-margin:.5in;
1107        mso-footer-margin:.5in;
1108        mso-paper-source:0;}
1109div.WordSection1
1110        {page:WordSection1;}
1111 /* List Definitions */
1112 @list l0
1113        {mso-list-id:425537029;
1114        mso-list-type:hybrid;
1115        mso-list-template-ids:1461622372 67698703 67698713 67698715 67698703 67698713 67698715 67698703 67698713 67698715;}
1116@list l0:level1
1117        {mso-level-tab-stop:none;
1118        mso-level-number-position:left;
1119        text-indent:-.25in;}
1120@list l0:level2
1121        {mso-level-number-format:alpha-lower;
1122        mso-level-tab-stop:none;
1123        mso-level-number-position:left;
1124        text-indent:-.25in;}
1125@list l0:level3
1126        {mso-level-number-format:roman-lower;
1127        mso-level-tab-stop:none;
1128        mso-level-number-position:right;
1129        text-indent:-9.0pt;}
1130@list l0:level4
1131        {mso-level-tab-stop:none;
1132        mso-level-number-position:left;
1133        text-indent:-.25in;}
1134@list l0:level5
1135        {mso-level-number-format:alpha-lower;
1136        mso-level-tab-stop:none;
1137        mso-level-number-position:left;
1138        text-indent:-.25in;}
1139@list l0:level6
1140        {mso-level-number-format:roman-lower;
1141        mso-level-tab-stop:none;
1142        mso-level-number-position:right;
1143        text-indent:-9.0pt;}
1144@list l0:level7
1145        {mso-level-tab-stop:none;
1146        mso-level-number-position:left;
1147        text-indent:-.25in;}
1148@list l0:level8
1149        {mso-level-number-format:alpha-lower;
1150        mso-level-tab-stop:none;
1151        mso-level-number-position:left;
1152        text-indent:-.25in;}
1153@list l0:level9
1154        {mso-level-number-format:roman-lower;
1155        mso-level-tab-stop:none;
1156        mso-level-number-position:right;
1157        text-indent:-9.0pt;}
1158@list l1
1159        {mso-list-id:608973138;
1160        mso-list-type:hybrid;
1161        mso-list-template-ids:-1449999034 67698703 67698713 67698715 67698703 67698713 67698715 67698703 67698713 67698715;}
1162@list l1:level1
1163        {mso-level-tab-stop:none;
1164        mso-level-number-position:left;
1165        text-indent:-.25in;}
1166@list l1:level2
1167        {mso-level-number-format:alpha-lower;
1168        mso-level-tab-stop:none;
1169        mso-level-number-position:left;
1170        text-indent:-.25in;}
1171@list l1:level3
1172        {mso-level-number-format:roman-lower;
1173        mso-level-tab-stop:none;
1174        mso-level-number-position:right;
1175        text-indent:-9.0pt;}
1176@list l1:level4
1177        {mso-level-tab-stop:none;
1178        mso-level-number-position:left;
1179        text-indent:-.25in;}
1180@list l1:level5
1181        {mso-level-number-format:alpha-lower;
1182        mso-level-tab-stop:none;
1183        mso-level-number-position:left;
1184        text-indent:-.25in;}
1185@list l1:level6
1186        {mso-level-number-format:roman-lower;
1187        mso-level-tab-stop:none;
1188        mso-level-number-position:right;
1189        text-indent:-9.0pt;}
1190@list l1:level7
1191        {mso-level-tab-stop:none;
1192        mso-level-number-position:left;
1193        text-indent:-.25in;}
1194@list l1:level8
1195        {mso-level-number-format:alpha-lower;
1196        mso-level-tab-stop:none;
1197        mso-level-number-position:left;
1198        text-indent:-.25in;}
1199@list l1:level9
1200        {mso-level-number-format:roman-lower;
1201        mso-level-tab-stop:none;
1202        mso-level-number-position:right;
1203        text-indent:-9.0pt;}
1204@list l2
1205        {mso-list-id:1471098845;
1206        mso-list-type:hybrid;
1207        mso-list-template-ids:-55685572 67698703 67698713 67698715 67698703 67698713 67698715 67698703 67698713 67698715;}
1208@list l2:level1
1209        {mso-level-tab-stop:none;
1210        mso-level-number-position:left;
1211        text-indent:-.25in;}
1212@list l2:level2
1213        {mso-level-number-format:alpha-lower;
1214        mso-level-tab-stop:none;
1215        mso-level-number-position:left;
1216        text-indent:-.25in;}
1217@list l2:level3
1218        {mso-level-number-format:roman-lower;
1219        mso-level-tab-stop:none;
1220        mso-level-number-position:right;
1221        text-indent:-9.0pt;}
1222@list l2:level4
1223        {mso-level-tab-stop:none;
1224        mso-level-number-position:left;
1225        text-indent:-.25in;}
1226@list l2:level5
1227        {mso-level-number-format:alpha-lower;
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1303</head>
1304
1305<body lang=EN-US link=blue vlink=purple style='tab-interval:.5in'>
1306
1307<div class=WordSection1>
1308
1309<h1><a name="_Toc504374004">Neutron CW Powder Data - Yttrium Iron/</a><span
1310class=SpellE><span style='mso-bookmark:_Toc504374004'>Aluminium</span></span><span
1311style='mso-bookmark:_Toc504374004'> Garnet</span></h1>
1312
1313<p class=MsoNormal>In this tutorial you will refine the structure of yttrium
1314iron/aluminum garnet using constant wavelength neutron data. The structure is cubic
1315with four different atomic sites two of which are occupied by both iron and
1316aluminum. The data was taken on the D1a powder diffractometer at the ILL,
1317Grenoble, France using 1.909Å wavelength neutrons.</p>
1318
1319<p class=MsoNormal>If you have not done so already, start GSAS-II.</p>
1320
1321<h2>Step 1: read in the data file</h2>
1322
1323<p class=MsoListParagraphCxSpFirst style='text-indent:-.25in;mso-list:l1 level1 lfo2'><![if !supportLists]><span
1324style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span
1325style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Use
1326the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1327mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
1328Calibri;mso-bidi-theme-font:minor-latin'>Import/Powder Data/from GSAS file</span></b>
1329menu item to read the data file into GSAS-II. This read option is set to read
1330any of the powder data formats (except neutron TOF time map files) defined for
1331GSAS (angles in <span class=SpellE>centidegrees</span>). Other submenu items
1332will read the <span class=SpellE><b style='mso-bidi-font-weight:normal'><span
1333style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1334mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
1335minor-latin'>cif</span></b></span> format or the <span class=SpellE><b
1336style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1337mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
1338Calibri;mso-bidi-theme-font:minor-latin'>xye</span></b></span> format (angles
1339in degrees) used by <span class=SpellE>Topas</span>, etc.<span
1340style='mso-spacerun:yes'>  </span>Change the file directory to <span
1341class=SpellE><b style='mso-bidi-font-weight:normal'><span style='font-family:
1342"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
1343minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin'>CWNeutron</span></b></span><b
1344style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1345mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
1346Calibri;mso-bidi-theme-font:minor-latin'>/data</span></b><span
1347style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1348mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
1349minor-latin'> to find the file; you will need to change the file type to <b
1350style='mso-bidi-font-weight:normal'>All files (<span class=GramE>*.*</span>)</b>
1351to find the desired file.</span></p>
1352
1353<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l1 level1 lfo2'><![if !supportLists]><span
1354style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>2.<span
1355style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Select
1356the <span class=SpellE><b style='mso-bidi-font-weight:normal'><span
1357style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1358mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
1359minor-latin'>garnet.raw</span></b></span><span style='font-family:"Calibri",sans-serif;
1360mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
1361Calibri;mso-bidi-theme-font:minor-latin'> data</span> file in the first dialog
1362and press <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1363mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
1364Calibri;mso-bidi-theme-font:minor-latin'>Open</span></b>. There will be a
1365Dialog box asking <b style='mso-bidi-font-weight:normal'><span
1366style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1367mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
1368minor-latin'>Is this the file you want?</span></b> Press <b style='mso-bidi-font-weight:
1369normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1370minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;
1371mso-bidi-theme-font:minor-latin'>Yes</span></b> button to proceed.</p>
1372
1373<p class=MsoListParagraphCxSpLast style='text-indent:-.25in;mso-list:l1 level1 lfo2'><![if !supportLists]><span
1374style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>3.<span
1375style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Select
1376the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1377mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
1378Calibri;mso-bidi-theme-font:minor-latin'>inst_d1a.prm</span></b> instrument
1379parameter file in the second dialog and press <b style='mso-bidi-font-weight:
1380normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1381minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;
1382mso-bidi-theme-font:minor-latin'>Open</span></b>.</p>
1383
1384<p class=MsoNormal>At this point the <b style='mso-bidi-font-weight:normal'><span
1385style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1386mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
1387minor-latin'>GSAS-II data tree</span></b> window will have several entries and
1388the plot window will show the powder pattern</p>
1389
1390<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shapetype
1391 id="_x0000_t75" coordsize="21600,21600" o:spt="75" o:preferrelative="t"
1392 path="m@4@5l@4@11@9@11@9@5xe" filled="f" stroked="f">
1393 <v:stroke joinstyle="miter"/>
1394 <v:formulas>
1395  <v:f eqn="if lineDrawn pixelLineWidth 0"/>
1396  <v:f eqn="sum @0 1 0"/>
1397  <v:f eqn="sum 0 0 @1"/>
1398  <v:f eqn="prod @2 1 2"/>
1399  <v:f eqn="prod @3 21600 pixelWidth"/>
1400  <v:f eqn="prod @3 21600 pixelHeight"/>
1401  <v:f eqn="sum @0 0 1"/>
1402  <v:f eqn="prod @6 1 2"/>
1403  <v:f eqn="prod @7 21600 pixelWidth"/>
1404  <v:f eqn="sum @8 21600 0"/>
1405  <v:f eqn="prod @7 21600 pixelHeight"/>
1406  <v:f eqn="sum @10 21600 0"/>
1407 </v:formulas>
1408 <v:path o:extrusionok="f" gradientshapeok="t" o:connecttype="rect"/>
1409 <o:lock v:ext="edit" aspectratio="t"/>
1410</v:shapetype><v:shape id="Picture_x0020_22" o:spid="_x0000_i1046" type="#_x0000_t75"
1411 style='width:525pt;height:450pt;visibility:visible;mso-wrap-style:square'>
1412 <v:imagedata src="Neutron%20CW%20Powder%20Data_files/image001.png" o:title=""/>
1413</v:shape><![endif]--><![if !vml]><img width=700 height=600
1414src="Neutron%20CW%20Powder%20Data_files/image001.png" v:shapes="Picture_x0020_22"><![endif]></span></p>
1415
1416<h2>Step 2: Create the phase</h2>
1417
1418<p class=MsoListParagraphCxSpFirst style='text-indent:-.25in;mso-list:l0 level1 lfo4'><![if !supportLists]><span
1419style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span
1420style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Use
1421the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1422mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
1423Calibri;mso-bidi-theme-font:minor-latin'>Data/Add phase</span></b> menu item to
1424begin creation of the new phase for this garnet; enter a phase name in the
1425dialog box, we assume ‘<b style='mso-bidi-font-weight:normal'><span
1426style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1427mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
1428minor-latin'>garnet</span></b>’.</p>
1429
1430<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l0 level1 lfo4'><![if !supportLists]><span
1431style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>2.<span
1432style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>At
1433the bottom of the <b style='mso-bidi-font-weight:normal'><span
1434style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1435mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
1436minor-latin'>GSAS-II tree</span></b> find <b style='mso-bidi-font-weight:normal'><span
1437style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1438mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
1439minor-latin'>Phases</span></b> &amp; click the ’<b style='mso-bidi-font-weight:
1440normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1441minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;
1442mso-bidi-theme-font:minor-latin'>+</span></b>’ box to expand it. Then click on <b
1443style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1444mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
1445Calibri;mso-bidi-theme-font:minor-latin'>garnet</span></b> to select it; the <b
1446style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1447mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
1448Calibri;mso-bidi-theme-font:minor-latin'>Phase data for garnet</span></b>
1449window will appear and the <b style='mso-bidi-font-weight:normal'><span
1450style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1451mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
1452minor-latin;mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_23"
1453 o:spid="_x0000_i1045" type="#_x0000_t75" style='width:640.5pt;height:375pt;
1454 visibility:visible;mso-wrap-style:square'>
1455 <v:imagedata src="Neutron%20CW%20Powder%20Data_files/image002.png" o:title=""/>
1456</v:shape><![endif]--><![if !vml]><img width=854 height=500
1457src="Neutron%20CW%20Powder%20Data_files/image002.png" v:shapes="Picture_x0020_23"><![endif]></span></b></p>
1458
1459<p class=MsoListParagraphCxSpMiddle><b style='mso-bidi-font-weight:normal'><span
1460style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1461mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
1462minor-latin'>General</span></b> tab is visible.</p>
1463
1464<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l0 level1 lfo4'><![if !supportLists]><span
1465style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>3.<span
1466style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>The
1467<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1468mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
1469Calibri;mso-bidi-theme-font:minor-latin'>Phase type</span></b> is correctly set
1470to “<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1471mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
1472Calibri;mso-bidi-theme-font:minor-latin'>nuclear</span></b>”; other options
1473will become valid in the future. Enter the space group ‘<b style='mso-bidi-font-weight:
1474normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1475minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;
1476mso-bidi-theme-font:minor-latin'>I a 3 d</span></b>’ (spaces between axial
1477fields are required in GSAS-II) and press <b style='mso-bidi-font-weight:normal'><span
1478style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1479mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
1480minor-latin'>Enter</span></b>, the space group information window will appear</p>
1481
1482<p class=MsoListParagraphCxSpMiddle><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1483 id="Picture_x0020_24" o:spid="_x0000_i1044" type="#_x0000_t75" style='width:259.5pt;
1484 height:275.25pt;visibility:visible;mso-wrap-style:square'>
1485 <v:imagedata src="Neutron%20CW%20Powder%20Data_files/image003.png" o:title=""/>
1486</v:shape><![endif]--><![if !vml]><img width=346 height=367
1487src="Neutron%20CW%20Powder%20Data_files/image003.png" v:shapes="Picture_x0020_24"><![endif]></span></p>
1488
1489<p class=MsoListParagraphCxSpMiddle>Press <b style='mso-bidi-font-weight:normal'><span
1490style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1491mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
1492minor-latin'>OK</span></b> to exit. The <b style='mso-bidi-font-weight:normal'><span
1493style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1494mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
1495minor-latin'>General</span></b> tab display will change (principally changes in
1496lattice parameter display).</p>
1497
1498<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l0 level1 lfo4'><![if !supportLists]><span
1499style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>4.<span
1500style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Enter
1501the lattice parameter for garnet (a=<b style='mso-bidi-font-weight:normal'><span
1502style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1503mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
1504minor-latin'>12.19</span></b>) in the appropriate field and press <b
1505style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1506mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
1507Calibri;mso-bidi-theme-font:minor-latin'>Enter</span></b>. The display will
1508change again to show the cell volume.</p>
1509
1510<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l0 level1 lfo4'><![if !supportLists]><span
1511style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>5.<span
1512style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Click
1513on the <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-font-family:
1515Calibri;mso-bidi-theme-font:minor-latin'>Data</span></b> tab in the <b
1516style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1517mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
1518Calibri;mso-bidi-theme-font:minor-latin'>Phase data for garnet </span></b>window
1519and select <b style='mso-bidi-font-weight:normal'><span style='font-family:
1520"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
1521minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin'>Edit/Add
1522powder histograms</span></b> in the menu for this window. A <b
1523style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1524mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
1525Calibri;mso-bidi-theme-font:minor-latin'>Use data</span></b> window will appear
1526with only one choice <b style='mso-bidi-font-weight:normal'><span
1527style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1528mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
1529minor-latin'>PWDR <span class=SpellE>garnet.raw</span>: BANK 1</span></b>.
1530Select it and press <b style='mso-bidi-font-weight:normal'><span
1531style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1532mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
1533minor-latin'>OK</span></b>. The <b style='mso-bidi-font-weight:normal'><span
1534style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1535mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
1536minor-latin'>Data</span></b> tab will change<br>
1537<span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_27"
1538 o:spid="_x0000_i1043" type="#_x0000_t75" style='width:342.75pt;height:375pt;
1539 visibility:visible;mso-wrap-style:square'>
1540 <v:imagedata src="Neutron%20CW%20Powder%20Data_files/image004.png" o:title=""/>
1541</v:shape><![endif]--><![if !vml]><img width=457 height=500
1542src="Neutron%20CW%20Powder%20Data_files/image004.png" v:shapes="Picture_x0020_27"><![endif]></span></p>
1543
1544<p class=MsoListParagraphCxSpLast>This window is the home of parameters that
1545are both phase and data set dependent. These include phase fraction,
1546crystallite size, <span class=SpellE>mustrain</span> &amp; preferred
1547orientation.</p>
1548
1549<h2>Step 3. Insert the atoms</h2>
1550
1551<p class=MsoNormal>Click on the <b style='mso-bidi-font-weight:normal'><span
1552style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1553mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
1554minor-latin'>Atoms</span></b> tab; this is where you will insert the atoms for
1555the garnet structure. The 6 sets of atom coordinates are:</p>
1556
1557<table class=MsoTableGrid border=1 cellspacing=0 cellpadding=0
1558 style='margin-left:30.2pt;border-collapse:collapse;border:none;mso-border-alt:
1559 solid windowtext .5pt;mso-yfti-tbllook:1184;mso-padding-alt:0in 5.4pt 0in 5.4pt'>
1560 <tr style='mso-yfti-irow:0;mso-yfti-firstrow:yes'>
1561  <td width=107 valign=top style='width:80.6pt;border:solid windowtext 1.0pt;
1562  mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'>
1563  <p class=MsoListParagraphCxSpFirst align=center style='margin-left:0in;
1564  mso-add-space:auto;text-align:center'>TYPE</p>
1565  </td>
1566  <td width=120 valign=top style='width:1.25in;border:solid windowtext 1.0pt;
1567  border-left:none;mso-border-left-alt:solid windowtext .5pt;mso-border-alt:
1568  solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'>
1569  <p class=MsoListParagraphCxSpMiddle align=center style='margin-left:0in;
1570  mso-add-space:auto;text-align:center'>X</p>
1571  </td>
1572  <td width=126 valign=top style='width:94.5pt;border:solid windowtext 1.0pt;
1573  border-left:none;mso-border-left-alt:solid windowtext .5pt;mso-border-alt:
1574  solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'>
1575  <p class=MsoListParagraphCxSpMiddle align=center style='margin-left:0in;
1576  mso-add-space:auto;text-align:center'>Y</p>
1577  </td>
1578  <td width=114 valign=top style='width:85.5pt;border:solid windowtext 1.0pt;
1579  border-left:none;mso-border-left-alt:solid windowtext .5pt;mso-border-alt:
1580  solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'>
1581  <p class=MsoListParagraphCxSpLast align=center style='margin-left:0in;
1582  mso-add-space:auto;text-align:center'>Z</p>
1583  </td>
1584 </tr>
1585 <tr style='mso-yfti-irow:1'>
1586  <td width=107 valign=top style='width:80.6pt;border:solid windowtext 1.0pt;
1587  border-top:none;mso-border-top-alt:solid windowtext .5pt;mso-border-alt:solid windowtext .5pt;
1588  padding:0in 5.4pt 0in 5.4pt'>
1589  <p class=MsoListParagraphCxSpFirst align=center style='margin-left:0in;
1590  mso-add-space:auto;text-align:center'>Y</p>
1591  </td>
1592  <td width=120 valign=top style='width:1.25in;border-top:none;border-left:
1593  none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt;
1594  mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt;
1595  mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'>
1596  <p class=MsoListParagraphCxSpMiddle align=center style='margin-left:0in;
1597  mso-add-space:auto;text-align:center'>0.12500</p>
1598  </td>
1599  <td width=126 valign=top style='width:94.5pt;border-top:none;border-left:
1600  none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt;
1601  mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt;
1602  mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'>
1603  <p class=MsoListParagraphCxSpMiddle align=center style='margin-left:0in;
1604  mso-add-space:auto;text-align:center'>0. 00000</p>
1605  </td>
1606  <td width=114 valign=top style='width:85.5pt;border-top:none;border-left:
1607  none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt;
1608  mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt;
1609  mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'>
1610  <p class=MsoListParagraphCxSpLast align=center style='margin-left:0in;
1611  mso-add-space:auto;text-align:center'>0. 25000</p>
1612  </td>
1613 </tr>
1614 <tr style='mso-yfti-irow:2'>
1615  <td width=107 valign=top style='width:80.6pt;border:solid windowtext 1.0pt;
1616  border-top:none;mso-border-top-alt:solid windowtext .5pt;mso-border-alt:solid windowtext .5pt;
1617  padding:0in 5.4pt 0in 5.4pt'>
1618  <p class=MsoListParagraphCxSpFirst align=center style='margin-left:0in;
1619  mso-add-space:auto;text-align:center'>FE</p>
1620  </td>
1621  <td width=120 valign=top style='width:1.25in;border-top:none;border-left:
1622  none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt;
1623  mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt;
1624  mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'>
1625  <p class=MsoListParagraphCxSpMiddle align=center style='margin-left:0in;
1626  mso-add-space:auto;text-align:center'>0.00000</p>
1627  </td>
1628  <td width=126 valign=top style='width:94.5pt;border-top:none;border-left:
1629  none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt;
1630  mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt;
1631  mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'>
1632  <p class=MsoListParagraphCxSpMiddle align=center style='margin-left:0in;
1633  mso-add-space:auto;text-align:center'>0.00000</p>
1634  </td>
1635  <td width=114 valign=top style='width:85.5pt;border-top:none;border-left:
1636  none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt;
1637  mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt;
1638  mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'>
1639  <p class=MsoListParagraphCxSpLast align=center style='margin-left:0in;
1640  mso-add-space:auto;text-align:center'>0.00000</p>
1641  </td>
1642 </tr>
1643 <tr style='mso-yfti-irow:3'>
1644  <td width=107 valign=top style='width:80.6pt;border:solid windowtext 1.0pt;
1645  border-top:none;mso-border-top-alt:solid windowtext .5pt;mso-border-alt:solid windowtext .5pt;
1646  padding:0in 5.4pt 0in 5.4pt'>
1647  <p class=MsoListParagraphCxSpFirst align=center style='margin-left:0in;
1648  mso-add-space:auto;text-align:center'>AL</p>
1649  </td>
1650  <td width=120 valign=top style='width:1.25in;border-top:none;border-left:
1651  none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt;
1652  mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt;
1653  mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'>
1654  <p class=MsoListParagraphCxSpMiddle align=center style='margin-left:0in;
1655  mso-add-space:auto;text-align:center'>0.00000</p>
1656  </td>
1657  <td width=126 valign=top style='width:94.5pt;border-top:none;border-left:
1658  none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt;
1659  mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt;
1660  mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'>
1661  <p class=MsoListParagraphCxSpMiddle align=center style='margin-left:0in;
1662  mso-add-space:auto;text-align:center'>0.00000</p>
1663  </td>
1664  <td width=114 valign=top style='width:85.5pt;border-top:none;border-left:
1665  none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt;
1666  mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt;
1667  mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'>
1668  <p class=MsoListParagraphCxSpLast align=center style='margin-left:0in;
1669  mso-add-space:auto;text-align:center'>0.00000</p>
1670  </td>
1671 </tr>
1672 <tr style='mso-yfti-irow:4'>
1673  <td width=107 valign=top style='width:80.6pt;border:solid windowtext 1.0pt;
1674  border-top:none;mso-border-top-alt:solid windowtext .5pt;mso-border-alt:solid windowtext .5pt;
1675  padding:0in 5.4pt 0in 5.4pt'>
1676  <p class=MsoListParagraphCxSpFirst align=center style='margin-left:0in;
1677  mso-add-space:auto;text-align:center'>AL</p>
1678  </td>
1679  <td width=120 valign=top style='width:1.25in;border-top:none;border-left:
1680  none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt;
1681  mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt;
1682  mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'>
1683  <p class=MsoListParagraphCxSpMiddle align=center style='margin-left:0in;
1684  mso-add-space:auto;text-align:center'>0.37500</p>
1685  </td>
1686  <td width=126 valign=top style='width:94.5pt;border-top:none;border-left:
1687  none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt;
1688  mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt;
1689  mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'>
1690  <p class=MsoListParagraphCxSpMiddle align=center style='margin-left:0in;
1691  mso-add-space:auto;text-align:center'>0.00000</p>
1692  </td>
1693  <td width=114 valign=top style='width:85.5pt;border-top:none;border-left:
1694  none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt;
1695  mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt;
1696  mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'>
1697  <p class=MsoListParagraphCxSpLast align=center style='margin-left:0in;
1698  mso-add-space:auto;text-align:center'>0.25000</p>
1699  </td>
1700 </tr>
1701 <tr style='mso-yfti-irow:5'>
1702  <td width=107 valign=top style='width:80.6pt;border:solid windowtext 1.0pt;
1703  border-top:none;mso-border-top-alt:solid windowtext .5pt;mso-border-alt:solid windowtext .5pt;
1704  padding:0in 5.4pt 0in 5.4pt'>
1705  <p class=MsoListParagraphCxSpFirst align=center style='margin-left:0in;
1706  mso-add-space:auto;text-align:center'>FE</p>
1707  </td>
1708  <td width=120 valign=top style='width:1.25in;border-top:none;border-left:
1709  none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt;
1710  mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt;
1711  mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'>
1712  <p class=MsoListParagraphCxSpMiddle align=center style='margin-left:0in;
1713  mso-add-space:auto;text-align:center'>0.37500</p>
1714  </td>
1715  <td width=126 valign=top style='width:94.5pt;border-top:none;border-left:
1716  none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt;
1717  mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt;
1718  mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'>
1719  <p class=MsoListParagraphCxSpMiddle align=center style='margin-left:0in;
1720  mso-add-space:auto;text-align:center'>0.00000</p>
1721  </td>
1722  <td width=114 valign=top style='width:85.5pt;border-top:none;border-left:
1723  none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt;
1724  mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt;
1725  mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'>
1726  <p class=MsoListParagraphCxSpLast align=center style='margin-left:0in;
1727  mso-add-space:auto;text-align:center'>0.25000</p>
1728  </td>
1729 </tr>
1730 <tr style='mso-yfti-irow:6;mso-yfti-lastrow:yes'>
1731  <td width=107 valign=top style='width:80.6pt;border:solid windowtext 1.0pt;
1732  border-top:none;mso-border-top-alt:solid windowtext .5pt;mso-border-alt:solid windowtext .5pt;
1733  padding:0in 5.4pt 0in 5.4pt'>
1734  <p class=MsoListParagraphCxSpFirst align=center style='margin-left:0in;
1735  mso-add-space:auto;text-align:center'>O</p>
1736  </td>
1737  <td width=120 valign=top style='width:1.25in;border-top:none;border-left:
1738  none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt;
1739  mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt;
1740  mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'>
1741  <p class=MsoListParagraphCxSpMiddle align=center style='margin-left:0in;
1742  mso-add-space:auto;text-align:center'>-0.03000</p>
1743  </td>
1744  <td width=126 valign=top style='width:94.5pt;border-top:none;border-left:
1745  none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt;
1746  mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt;
1747  mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'>
1748  <p class=MsoListParagraphCxSpMiddle align=center style='margin-left:0in;
1749  mso-add-space:auto;text-align:center'>0.05000</p>
1750  </td>
1751  <td width=114 valign=top style='width:85.5pt;border-top:none;border-left:
1752  none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt;
1753  mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt;
1754  mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'>
1755  <p class=MsoListParagraphCxSpLast align=center style='margin-left:0in;
1756  mso-add-space:auto;text-align:center'>0.15000</p>
1757  </td>
1758 </tr>
1759</table>
1760
1761<p class=MsoNormal>To begin use the <b style='mso-bidi-font-weight:normal'><span
1762style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1763mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
1764minor-latin'>Edit/Append atom</span></b> in the menu on the <b
1765style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1766mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
1767Calibri;mso-bidi-theme-font:minor-latin'>Atoms</span></b> tab 6 times to create
1768the default set of atom places in the table; the table will look like</p>
1769
1770<p class=MsoNormal style='text-indent:.5in'><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1771 id="_x0000_i1042" type="#_x0000_t75" style='width:525pt;height:195pt;
1772 visibility:visible;mso-wrap-style:square'>
1773 <v:imagedata src="Neutron%20CW%20Powder%20Data_files/image005.png" o:title=""/>
1774</v:shape><![endif]--><![if !vml]><img width=700 height=260
1775src="Neutron%20CW%20Powder%20Data_files/image005.png" v:shapes="_x0000_i1042"><![endif]></span></p>
1776
1777<p class=MsoNormal>Then for each atom to be inserted, double click on the “<b
1778style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1779mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
1780Calibri;mso-bidi-theme-font:minor-latin'>H</span></b>” in the <b
1781style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1782mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
1783Calibri;mso-bidi-theme-font:minor-latin'>Type</span></b> column; a Periodic
1784Table will appear</p>
1785
1786<p class=MsoNormal style='text-indent:.5in'><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1787 id="Picture_x0020_6" o:spid="_x0000_i1041" type="#_x0000_t75" style='width:582pt;
1788 height:208.5pt;visibility:visible;mso-wrap-style:square'>
1789 <v:imagedata src="Neutron%20CW%20Powder%20Data_files/image006.png" o:title=""/>
1790</v:shape><![endif]--><![if !vml]><img width=776 height=278
1791src="Neutron%20CW%20Powder%20Data_files/image006.png" v:shapes="Picture_x0020_6"><![endif]></span></p>
1792
1793<p class=MsoNormal>Each element has a small pull down selection for the
1794possible valences (usually choose the “zero” one). Select “<b style='mso-bidi-font-weight:
1795normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1796minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;
1797mso-bidi-theme-font:minor-latin'>Y</span></b>”, the Table will vanish and the <b
1798style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1799mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
1800Calibri;mso-bidi-theme-font:minor-latin'>Name</span></b> and <b
1801style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1802mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
1803Calibri;mso-bidi-theme-font:minor-latin'>Type</span></b> for that atom will
1804change. Then enter the values for <b style='mso-bidi-font-weight:normal'><span
1805style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1806mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
1807minor-latin'>x</span></b>, <b style='mso-bidi-font-weight:normal'><span
1808style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1809mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
1810minor-latin'>y</span></b> and <b style='mso-bidi-font-weight:normal'><span
1811style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1812mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
1813minor-latin'>z</span></b>; you can use Tab to move to the next one. You may use
1814fractions for the atom coordinates (e.g. 1/4, 3/8). Do this for each atom in
1815the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1816mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
1817Calibri;mso-bidi-theme-font:minor-latin'>Atoms</span></b> table. You can leave
1818both <span class=SpellE><b style='mso-bidi-font-weight:normal'><span
1819style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1820mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
1821minor-latin'>frac</span></b></span> and <span class=SpellE><b style='mso-bidi-font-weight:
1822normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1823minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;
1824mso-bidi-theme-font:minor-latin'>Uiso</span></b></span> at the default values.
1825Your result should look like</p>
1826
1827<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1828 id="Picture_x0020_7" o:spid="_x0000_i1040" type="#_x0000_t75" style='width:525pt;
1829 height:225pt;visibility:visible;mso-wrap-style:square'>
1830 <v:imagedata src="Neutron%20CW%20Powder%20Data_files/image007.png" o:title=""/>
1831</v:shape><![endif]--><![if !vml]><img width=700 height=300
1832src="Neutron%20CW%20Powder%20Data_files/image007.png" v:shapes="Picture_x0020_7"><![endif]></span><br
1833clear=all>
1834You can now do your first Rietveld refinement on this problem. To do this, do <b
1835style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1836mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
1837Calibri;mso-bidi-theme-font:minor-latin'>Calculate/Refine</span></b> in the <b
1838style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1839mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
1840Calibri;mso-bidi-theme-font:minor-latin'>GSAS-II data tree</span></b> menu; a
1841file dialog will ask you for a name for this project; you can change the
1842directory if you wish. We assume the name “<b style='mso-bidi-font-weight:normal'><span
1843style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1844mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
1845minor-latin'>YAG</span></b>”; the current project will be saved as <span
1846class=SpellE><b style='mso-bidi-font-weight:normal'><span style='font-family:
1847"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
1848minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin'>YAG.gpx</span></b></span>
1849and the first backup file (<b style='mso-bidi-font-weight:normal'><span
1850style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1851mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
1852minor-latin'>YAG.bak0.gpx</span></b>) will also be created and then the
1853Rietveld refinement will be performed. By default, only the histogram scale
1854factor (found under <b style='mso-bidi-font-weight:normal'><span
1855style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1856mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
1857minor-latin'>Sample Parameters</span></b> for <b style='mso-bidi-font-weight:
1858normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1859minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;
1860mso-bidi-theme-font:minor-latin'>PWDR <span class=SpellE>garnet.raw</span>:
1861BANK1</span></b> in the <b style='mso-bidi-font-weight:normal'><span
1862style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1863mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
1864minor-latin'>GSAS-II data tree</span></b>) and 3 background coefficients are
1865refined. The resulting powder pattern</p>
1866
1867<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1868 id="Picture_x0020_30" o:spid="_x0000_i1039" type="#_x0000_t75" style='width:525pt;
1869 height:375.75pt;visibility:visible;mso-wrap-style:square'>
1870 <v:imagedata src="Neutron%20CW%20Powder%20Data_files/image008.png" o:title=""/>
1871</v:shape><![endif]--><![if !vml]><img width=700 height=501
1872src="Neutron%20CW%20Powder%20Data_files/image008.png" v:shapes="Picture_x0020_30"><![endif]></span></p>
1873
1874<p class=MsoNormal>shows a pretty poor fit (<span class=SpellE>Rwp</span> ~33%)
1875and details can be found in the <span class=SpellE><b style='mso-bidi-font-weight:
1876normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1877minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;
1878mso-bidi-theme-font:minor-latin'>YAG.lst</span></b></span> file. What appears
1879to be in error includes some structural features (I’d first suspect site
1880fractions for the Fe/Al sites) and something about the peak positions (lattice
1881parameter). We can introduce all these parameters now.</p>
1882
1883<p class=MsoListParagraphCxSpFirst style='text-indent:-.25in;mso-list:l2 level1 lfo6'><![if !supportLists]><span
1884style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span
1885style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Go
1886to <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1887mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
1888Calibri;mso-bidi-theme-font:minor-latin'>Phases/garnet</span></b> and check <b
1889style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1890mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
1891Calibri;mso-bidi-theme-font:minor-latin'>Refine unit cell</span></b> in the <b
1892style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1893mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
1894Calibri;mso-bidi-theme-font:minor-latin'>General</span></b> tab.</p>
1895
1896<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l2 level1 lfo6'><![if !supportLists]><span
1897style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>2.<span
1898style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Next
1899go to <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1900mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
1901Calibri;mso-bidi-theme-font:minor-latin'>Constraints</span></b> in the main “<b
1902style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1903mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
1904Calibri;mso-bidi-theme-font:minor-latin'>Saving project as</span></b>” list in
1905the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1906mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
1907Calibri;mso-bidi-theme-font:minor-latin'>GSAS-II data tree</span></b>. You will
1908see an empty window with 3 tabs; <b style='mso-bidi-font-weight:normal'><span
1909style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1910mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
1911minor-latin'>Phase constraints</span></b> is the one you want. Select <b
1912style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1913mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
1914Calibri;mso-bidi-theme-font:minor-latin'>Edit/Add equivalence</span></b> from
1915the menu. You will see the following new window</p>
1916
1917<p class=MsoListParagraphCxSpMiddle><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1918 id="Picture_x0020_31" o:spid="_x0000_i1038" type="#_x0000_t75" style='width:468.75pt;
1919 height:300pt;visibility:visible;mso-wrap-style:square'>
1920 <v:imagedata src="Neutron%20CW%20Powder%20Data_files/image009.png" o:title=""/>
1921</v:shape><![endif]--><![if !vml]><img width=625 height=400
1922src="Neutron%20CW%20Powder%20Data_files/image009.png" v:shapes="Picture_x0020_31"><![endif]></span></p>
1923
1924<p class=MsoListParagraphCxSpMiddle>select <span class=GramE><b
1925style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1926mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
1927Calibri;mso-bidi-theme-font:minor-latin'>0::</span></b></span><b
1928style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1929mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
1930Calibri;mso-bidi-theme-font:minor-latin'>AUiso:1 for Fe(2)…</span></b> and
1931press <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1932mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
1933Calibri;mso-bidi-theme-font:minor-latin'>OK</span></b>; a new window will
1934appear</p>
1935
1936<p class=MsoListParagraphCxSpMiddle><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1937 id="Picture_x0020_32" o:spid="_x0000_i1037" type="#_x0000_t75" style='width:468.75pt;
1938 height:300pt;visibility:visible;mso-wrap-style:square'>
1939 <v:imagedata src="Neutron%20CW%20Powder%20Data_files/image010.png" o:title=""/>
1940</v:shape><![endif]--><![if !vml]><img width=625 height=400
1941src="Neutron%20CW%20Powder%20Data_files/image010.png" v:shapes="Picture_x0020_32"><![endif]></span></p>
1942
1943<p class=MsoListParagraphCxSpMiddle>select <span class=GramE><b
1944style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1945mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
1946Calibri;mso-bidi-theme-font:minor-latin'>0::</span></b></span><b
1947style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1948mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
1949Calibri;mso-bidi-theme-font:minor-latin'>AUiso:2 for Al(3)</span></b> and press
1950<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1951mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
1952Calibri;mso-bidi-theme-font:minor-latin'>OK</span></b>. That will form the
1953first equivalence you need between the Fe and Al atoms that occupy the atom
1954site at 0,0,0 in the cell. This shows up in the <b style='mso-bidi-font-weight:
1955normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1956minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;
1957mso-bidi-theme-font:minor-latin'>Constraints</span></b> window.</p>
1958
1959<p class=MsoListParagraphCxSpMiddle><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1960 id="Picture_x0020_34" o:spid="_x0000_i1036" type="#_x0000_t75" style='width:262.5pt;
1961 height:181.5pt;visibility:visible;mso-wrap-style:square'>
1962 <v:imagedata src="Neutron%20CW%20Powder%20Data_files/image011.png" o:title=""/>
1963</v:shape><![endif]--><![if !vml]><img width=350 height=242
1964src="Neutron%20CW%20Powder%20Data_files/image011.png" v:shapes="Picture_x0020_34"><![endif]></span></p>
1965
1966<p class=MsoListParagraphCxSpMiddle>Now do the same for the atoms <b
1967style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1968mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
1969Calibri;mso-bidi-theme-font:minor-latin'>0::AUiso:3 for Al(4)</span></b> and <b
1970style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1971mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
1972Calibri;mso-bidi-theme-font:minor-latin'>0::AUiso:4 for Fe(5)</span></b> to
1973make that pair of atoms have the same <span class=SpellE>Uiso</span>.</p>
1974
1975<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l2 level1 lfo6'><![if !supportLists]><span
1976style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>3.<span
1977style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Next
1978select <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1979mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
1980Calibri;mso-bidi-theme-font:minor-latin'>Edit/Add constraint</span></b> from
1981the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1982mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
1983Calibri;mso-bidi-theme-font:minor-latin'>Phase Constraints</span></b> tab. A
1984now familiar window will appear; select <span class=GramE><b style='mso-bidi-font-weight:
1985normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1986minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;
1987mso-bidi-theme-font:minor-latin'>0::</span></b></span><b style='mso-bidi-font-weight:
1988normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1989minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;
1990mso-bidi-theme-font:minor-latin'>Afrac:1 for Fe(2)</span></b> and press OK.
1991Again you will see the same second window; select <span class=GramE><b
1992style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1993mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
1994Calibri;mso-bidi-theme-font:minor-latin'>0::</span></b></span><b
1995style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1996mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
1997Calibri;mso-bidi-theme-font:minor-latin'>Afrac:2 for Al(3)</span></b> and press
1998<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1999mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
2000Calibri;mso-bidi-theme-font:minor-latin'>OK</span></b>. Do the same thing for <b
2001style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2002mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
2003Calibri;mso-bidi-theme-font:minor-latin'>0::Afrac:3 for Al(4)</span></b> – you
2004may have to scroll down the list to see this – and <b style='mso-bidi-font-weight:
2005normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2006minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;
2007mso-bidi-theme-font:minor-latin'>0::Afrac:4 for Fe(5)</span></b>. When done the
2008<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2009mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
2010Calibri;mso-bidi-theme-font:minor-latin'>Constraints</span></b> window should
2011look like</p>
2012
2013<p class=MsoListParagraphCxSpMiddle><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2014 id="Picture_x0020_35" o:spid="_x0000_i1035" type="#_x0000_t75" style='width:311.25pt;
2015 height:251.25pt;visibility:visible;mso-wrap-style:square'>
2016 <v:imagedata src="Neutron%20CW%20Powder%20Data_files/image012.png" o:title=""/>
2017</v:shape><![endif]--><![if !vml]><img width=415 height=335
2018src="Neutron%20CW%20Powder%20Data_files/image012.png" v:shapes="Picture_x0020_35"><![endif]></span></p>
2019
2020<p class=MsoListParagraphCxSpMiddle>This process set the
2021equivalences/constraints for the two Fe/Al sites in the garnet so that
2022refinement of <span class=SpellE><b style='mso-bidi-font-weight:normal'><span
2023style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2024mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
2025minor-latin'>frac</span></b></span> and <span class=SpellE><b style='mso-bidi-font-weight:
2026normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2027minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;
2028mso-bidi-theme-font:minor-latin'>Uiso</span></b></span> will succeed. GSAS-II
2029constraints will correct the site fractions and <span class=SpellE>Uiso</span>
2030values so that they conform to the constraints as written. You need not be
2031concerned about their starting values beforehand. Also note the way each
2032parameter was named; the general form is <b style='mso-bidi-font-weight:normal'><span
2033style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2034mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
2035minor-latin'>p:h:name:num</span></b> where <b style='mso-bidi-font-weight:normal'><span
2036style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2037mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
2038minor-latin'>p</span></b> is a phase number, <b style='mso-bidi-font-weight:
2039normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2040minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;
2041mso-bidi-theme-font:minor-latin'>h</span></b> is a histogram number, <b
2042style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2043mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
2044Calibri;mso-bidi-theme-font:minor-latin'>name</span></b> is the parameter name
2045and <span class=SpellE><b style='mso-bidi-font-weight:normal'><span
2046style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2047mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
2048minor-latin'>num</span></b></span> is an optional number (e.g. an atom number).</p>
2049
2050<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l2 level1 lfo6'><![if !supportLists]><span
2051style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>4.<span
2052style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Go
2053to the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2054mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
2055Calibri;mso-bidi-theme-font:minor-latin'>Phases/garnet</span></b> item in 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-font-family:
2058Calibri;mso-bidi-theme-font:minor-latin'>GSAS-II data tree</span></b> and
2059select the <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-font-family:Calibri;mso-bidi-theme-font:minor-latin'>Atoms</span></b>
2062tab. Note the <span class=SpellE><b style='mso-bidi-font-weight:normal'><span
2063style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2064mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
2065minor-latin'>frac</span></b></span> values are unchanged from what you
2066originally entered. Don’t worry, they will be corrected in the next refinement.
2067We now have to set the refinement of <span class=SpellE><b style='mso-bidi-font-weight:
2068normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2069minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;
2070mso-bidi-theme-font:minor-latin'>frac</span></b></span> for the Fe/Al sites.
2071There are many ways to do this, we will show you one method now. Select row <b
2072style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2073mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
2074Calibri;mso-bidi-theme-font:minor-latin'>1</span></b> for Fe(2) and then
2075holding the Ctrl key down select rows <b style='mso-bidi-font-weight:normal'><span
2076style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2077mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
2078minor-latin'>2-4</span></b>; they will appear all blue or gray. Next select <b
2079style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2080mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
2081Calibri;mso-bidi-theme-font:minor-latin'>Edit/Set atom refinement flags</span></b>
2082from the <b style='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-font-family:
2084Calibri;mso-bidi-theme-font:minor-latin'>Atoms</span></b> menu; a new window
2085will appear</p>
2086
2087<p class=MsoListParagraphCxSpMiddle><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2088 id="Picture_x0020_15" o:spid="_x0000_i1034" type="#_x0000_t75" style='width:259.5pt;
2089 height:252pt;visibility:visible;mso-wrap-style:square'>
2090 <v:imagedata src="Neutron%20CW%20Powder%20Data_files/image013.png" o:title=""/>
2091</v:shape><![endif]--><![if !vml]><img width=346 height=336
2092src="Neutron%20CW%20Powder%20Data_files/image013.png" v:shapes="Picture_x0020_15"><![endif]></span><span
2093style='mso-spacerun:yes'> </span></p>
2094
2095<p class=MsoListParagraphCxSpMiddle>For now select <b style='mso-bidi-font-weight:
2096normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2097minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;
2098mso-bidi-theme-font:minor-latin'>F – site fraction</span></b>. You could select
2099all three, GSAS-II would refine <span class=SpellE><b style='mso-bidi-font-weight:
2100normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2101minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;
2102mso-bidi-theme-font:minor-latin'>frac</span></b></span> &amp; <span
2103class=SpellE><b style='mso-bidi-font-weight:normal'><span style='font-family:
2104"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
2105minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin'>Uiso</span></b></span>
2106but not the coordinates as they are fixed as special positions in this case.
2107The <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2108mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
2109Calibri;mso-bidi-theme-font:minor-latin'>Atom</span></b> window will have an <b
2110style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2111mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
2112Calibri;mso-bidi-theme-font:minor-latin'>F</span></b> in the refine column each
2113of these atoms.</p>
2114
2115<p class=MsoListParagraphCxSpLast><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2116 id="Picture_x0020_36" o:spid="_x0000_i1033" type="#_x0000_t75" style='width:525pt;
2117 height:225pt;visibility:visible;mso-wrap-style:square'>
2118 <v:imagedata src="Neutron%20CW%20Powder%20Data_files/image014.png" o:title=""/>
2119</v:shape><![endif]--><![if !vml]><img width=700 height=300
2120src="Neutron%20CW%20Powder%20Data_files/image014.png" v:shapes="Picture_x0020_36"><![endif]></span><span
2121style='mso-spacerun:yes'> </span></p>
2122
2123<p class=MsoNormal>You are now ready for your second Rietveld refinement;
2124select <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2125mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
2126Calibri;mso-bidi-theme-font:minor-latin'>Calculate/Refine</span></b> (twice)
2127from the GSAS-II data tree window. There is now a much better fit with <span
2128class=SpellE>Rwp</span> ~12% and a powder pattern that looks like</p>
2129
2130<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2131 id="Picture_x0020_29" o:spid="_x0000_i1032" type="#_x0000_t75" style='width:525pt;
2132 height:450pt;visibility:visible;mso-wrap-style:square'>
2133 <v:imagedata src="Neutron%20CW%20Powder%20Data_files/image015.png" o:title=""/>
2134</v:shape><![endif]--><![if !vml]><img width=700 height=600
2135src="Neutron%20CW%20Powder%20Data_files/image015.png" v:shapes="Picture_x0020_29"><![endif]><!--[if gte vml 1]><v:shape
2136 id="Picture_x0020_37" o:spid="_x0000_i1031" type="#_x0000_t75" style='width:525pt;
2137 height:401.25pt;visibility:visible;mso-wrap-style:square'>
2138 <v:imagedata src="Neutron%20CW%20Powder%20Data_files/image016.png" o:title=""/>
2139</v:shape><![endif]--><![if !vml]><img width=700 height=535
2140src="Neutron%20CW%20Powder%20Data_files/image016.png" v:shapes="Picture_x0020_37"><![endif]></span></p>
2141
2142<p class=MsoNormal>There appears to be some differences in peak intensities and
2143an interesting offset at the low end of the pattern. Let us add the remaining
2144atom parameters (<span class=SpellE>Uiso</span> for each and the O(xyz)
2145parameters. Go to <b style='mso-bidi-font-weight:normal'><span
2146style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2147mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
2148minor-latin'>Phases/garnet</span></b> and select the <b style='mso-bidi-font-weight:
2149normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2150minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;
2151mso-bidi-theme-font:minor-latin'>Atoms</span></b> tab.</p>
2152
2153<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2154 id="Picture_x0020_38" o:spid="_x0000_i1030" type="#_x0000_t75" style='width:525pt;
2155 height:225pt;visibility:visible;mso-wrap-style:square'>
2156 <v:imagedata src="Neutron%20CW%20Powder%20Data_files/image017.png" o:title=""/>
2157</v:shape><![endif]--><![if !vml]><img width=700 height=300
2158src="Neutron%20CW%20Powder%20Data_files/image017.png" v:shapes="Picture_x0020_38"><![endif]></span></p>
2159
2160<p class=MsoNormal>Notice that the <span class=SpellE><b style='mso-bidi-font-weight:
2161normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2162minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;
2163mso-bidi-theme-font:minor-latin'>frac</span></b></span> values for the Fe/Al
2164atoms now conform to the constraints. For each atom in turn, double click on
2165the refine box. A pull down list will appear, select <b style='mso-bidi-font-weight:
2166normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2167minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;
2168mso-bidi-theme-font:minor-latin'>U</span></b> for the Y atom, <b
2169style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2170mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
2171Calibri;mso-bidi-theme-font:minor-latin'>FU</span></b> for Fe/Al atoms and <b
2172style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2173mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
2174Calibri;mso-bidi-theme-font:minor-latin'>XU</span></b> for the O atom. Your
2175list should look like</p>
2176
2177<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2178 id="Picture_x0020_39" o:spid="_x0000_i1029" type="#_x0000_t75" style='width:525pt;
2179 height:225pt;visibility:visible;mso-wrap-style:square'>
2180 <v:imagedata src="Neutron%20CW%20Powder%20Data_files/image018.png" o:title=""/>
2181</v:shape><![endif]--><![if !vml]><img width=700 height=300
2182src="Neutron%20CW%20Powder%20Data_files/image018.png" v:shapes="Picture_x0020_39"><![endif]></span></p>
2183
2184<p class=MsoNormal>when done. Now you can do your third Rietveld refinement;
2185select <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2186mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
2187Calibri;mso-bidi-theme-font:minor-latin'>Calculate/Refine</span></b>. The
2188resulting fit is</p>
2189
2190<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2191 id="Picture_x0020_40" o:spid="_x0000_i1028" type="#_x0000_t75" style='width:525pt;
2192 height:401.25pt;visibility:visible;mso-wrap-style:square'>
2193 <v:imagedata src="Neutron%20CW%20Powder%20Data_files/image019.png" o:title=""/>
2194</v:shape><![endif]--><![if !vml]><img width=700 height=535
2195src="Neutron%20CW%20Powder%20Data_files/image019.png" v:shapes="Picture_x0020_40"><![endif]></span></p>
2196
2197<p class=MsoNormal>with <span class=SpellE>Rwp</span> ~10%. There is still an
2198apparent peak offset at the ends of the pattern and perhaps some misfit of the
2199peak widths.</p>
2200
2201<p class=MsoNormal>The latter are determined by the U, V &amp; W parameters
2202found in the <b style='mso-bidi-font-weight:normal'><span style='font-family:
2203"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
2204minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin'>PWDR <span
2205class=SpellE>garnet.raw</span>: BANK1/Instrument Parameters</span></b> window.
2206Go there and select their <b style='mso-bidi-font-weight:normal'><span
2207style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2208mso-hansi-theme-font:minor-latin'>Refine?</span></b> flags. Next go to <b
2209style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2210mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Sample
2211Parameters</span></b>.</p>
2212
2213<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2214 id="Picture_x0020_41" o:spid="_x0000_i1027" type="#_x0000_t75" style='width:234pt;
2215 height:382.5pt;visibility:visible;mso-wrap-style:square'>
2216 <v:imagedata src="Neutron%20CW%20Powder%20Data_files/image020.png" o:title=""/>
2217</v:shape><![endif]--><![if !vml]><img width=312 height=510
2218src="Neutron%20CW%20Powder%20Data_files/image020.png" v:shapes="Picture_x0020_41"><![endif]></span></p>
2219
2220<p class=MsoNormal>Notice that the Histogram scale factor is already being
2221refined. Now you will want to refine both <b style='mso-bidi-font-weight:normal'><span
2222style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2223mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
2224minor-latin'>Sample X displacement</span></b> and <b style='mso-bidi-font-weight:
2225normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2226minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;
2227mso-bidi-theme-font:minor-latin'>Sample Y displacement</span></b>. The values
2228will be in <span style='font-family:Symbol'>m</span>m if the <b
2229style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2230mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
2231Calibri;mso-bidi-theme-font:minor-latin'>Goniometer radius</span></b> is
2232correct; enter 650 for that value. Now you can do another Rietveld refinement;
2233the fit</p>
2234
2235<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2236 id="Picture_x0020_42" o:spid="_x0000_i1026" type="#_x0000_t75" style='width:525pt;
2237 height:401.25pt;visibility:visible;mso-wrap-style:square'>
2238 <v:imagedata src="Neutron%20CW%20Powder%20Data_files/image021.png" o:title=""/>
2239</v:shape><![endif]--><![if !vml]><img width=700 height=535
2240src="Neutron%20CW%20Powder%20Data_files/image021.png" v:shapes="Picture_x0020_42"><![endif]></span></p>
2241
2242<p class=MsoNormal>is nearly perfect! <span class=SpellE>Rwp</span> = 5.18%.
2243You can look at the <span class=SpellE><b style='mso-bidi-font-weight:normal'><span
2244style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2245mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
2246minor-latin'>YAG.lst</span></b></span> output file for all the parameters and
2247their respective <span class=SpellE>esds</span>. I’ve pasted some of my results
2248in below for you to compare.</p>
2249
2250<p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'>Refinement
2251results:<o:p></o:p></span></p>
2252
2253<p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'>---------------------------------------------------------------------------------------------------------------------------------------<o:p></o:p></span></p>
2254
2255<p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'><span
2256style='mso-spacerun:yes'> </span>Number of function calls: <span class=GramE>7<span
2257style='mso-spacerun:yes'>  </span>Number</span> of observations:<span
2258style='mso-spacerun:yes'>  </span>2677<span style='mso-spacerun:yes'> 
2259</span>Number of parameters:<span style='mso-spacerun:yes'>  </span>20<o:p></o:p></span></p>
2260
2261<p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'><span
2262style='mso-spacerun:yes'> </span>Refinement time =<span
2263style='mso-spacerun:yes'>    </span>3.448s,<span style='mso-spacerun:yes'>   
2264</span>0.862s/cycle, for 4 cycles<o:p></o:p></span></p>
2265
2266<p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'><span
2267style='mso-spacerun:yes'> </span><span class=SpellE>wR</span> =<span
2268style='mso-spacerun:yes'>    </span>5.18%, chi**2 =<span
2269style='mso-spacerun:yes'>      </span>10072.9, reduced chi**2 =<span
2270style='mso-spacerun:yes'>   </span>3.79<o:p></o:p></span></p>
2271
2272<p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'>----------------------------------------------------------------------------------------------------------------------------------<o:p></o:p></span></p>
2273
2274<p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'>Variables
2275generated by constraints<o:p></o:p></span></p>
2276
2277<p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'><o:p>&nbsp;</o:p></span></p>
2278
2279<p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'><span
2280style='mso-spacerun:yes'> </span>name<span style='mso-spacerun:yes'> 
2281</span>:<span style='mso-spacerun:yes'>     </span>0::AUiso:1<span
2282style='mso-spacerun:yes'>     </span>0::AUiso:3<span
2283style='mso-spacerun:yes'>          </span>0::A0<span
2284style='mso-spacerun:yes'>      </span>::constr0<span
2285style='mso-spacerun:yes'>      </span>::constr1<o:p></o:p></span></p>
2286
2287<p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'><span
2288style='mso-spacerun:yes'> </span><span class=GramE>value :</span><span
2289style='mso-spacerun:yes'>         </span>0.0035<span
2290style='mso-spacerun:yes'>        </span>-0.0004<span
2291style='mso-spacerun:yes'>         </span>0.0067<span
2292style='mso-spacerun:yes'>        </span>-0.1083<span
2293style='mso-spacerun:yes'>        </span>-0.2843<o:p></o:p></span></p>
2294
2295<p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'><span
2296style='mso-spacerun:yes'> </span>sig <span class=GramE><span
2297style='mso-spacerun:yes'>  </span>:</span><span
2298style='mso-spacerun:yes'>         </span>0.0006<span
2299style='mso-spacerun:yes'>         </span>0.0007<span
2300style='mso-spacerun:yes'>         </span>0.0000<span
2301style='mso-spacerun:yes'>        </span><span
2302style='mso-spacerun:yes'> </span>0.0127<span style='mso-spacerun:yes'>        
2303</span>0.0104<o:p></o:p></span></p>
2304
2305<p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'><o:p>&nbsp;</o:p></span></p>
2306
2307<p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'><span
2308style='mso-spacerun:yes'> </span>Phases:<o:p></o:p></span></p>
2309
2310<p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'><span
2311style='mso-spacerun:yes'> </span>Result for phase:<span
2312style='mso-spacerun:yes'>  </span>garnet<o:p></o:p></span></p>
2313
2314<p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'><span
2315style='mso-spacerun:yes'> </span>Reciprocal metric tensor: <o:p></o:p></span></p>
2316
2317<p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'><span
2318style='mso-spacerun:yes'>  </span><span class=GramE>names :</span><span
2319style='mso-spacerun:yes'>            </span>A11<span
2320style='mso-spacerun:yes'>            </span>A22<span
2321style='mso-spacerun:yes'>            </span>A33<span
2322style='mso-spacerun:yes'>            </span>A12<span
2323style='mso-spacerun:yes'>            </span>A13<span
2324style='mso-spacerun:yes'>            </span>A23<o:p></o:p></span></p>
2325
2326<p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'><span
2327style='mso-spacerun:yes'>  </span>values:<span style='mso-spacerun:yes'>   
2328</span>0.006738782<span style='mso-spacerun:yes'>    </span>0.006738782<span
2329style='mso-spacerun:yes'>    </span>0.006738782<span
2330style='mso-spacerun:yes'>    </span>0.000000000<span
2331style='mso-spacerun:yes'>    </span>0.000000000<span
2332style='mso-spacerun:yes'>    </span>0.000000000<o:p></o:p></span></p>
2333
2334<p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'><span
2335style='mso-spacerun:yes'>  </span><span class=SpellE><span class=GramE>esds</span></span><span
2336class=GramE><span style='mso-spacerun:yes'>  </span>:</span><span
2337style='mso-spacerun:yes'>    </span>0.000000268<span
2338style='mso-spacerun:yes'>                                                                          
2339</span><o:p></o:p></span></p>
2340
2341<p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'><span
2342style='mso-spacerun:yes'> </span>New unit cell:<o:p></o:p></span></p>
2343
2344<p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'><span
2345style='mso-spacerun:yes'>  </span><span class=GramE>names :</span><span
2346style='mso-spacerun:yes'>           </span>a<span
2347style='mso-spacerun:yes'>           </span>b<span
2348style='mso-spacerun:yes'>           </span>c<span
2349style='mso-spacerun:yes'>       </span>alpha<span
2350style='mso-spacerun:yes'>        </span>beta<span
2351style='mso-spacerun:yes'>       </span>gamma<span
2352style='mso-spacerun:yes'>      </span>Volume<o:p></o:p></span></p>
2353
2354<p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'><span
2355style='mso-spacerun:yes'>  </span>values:<span style='mso-spacerun:yes'>  
2356</span>12.181739<span style='mso-spacerun:yes'>   </span>12.181739<span
2357style='mso-spacerun:yes'>   </span>12.181739<span style='mso-spacerun:yes'>    
2358</span>90.0000<span style='mso-spacerun:yes'>     </span>90.0000<span
2359style='mso-spacerun:yes'>     </span>90.0000<span style='mso-spacerun:yes'>   
2360</span>1807.706<o:p></o:p></span></p>
2361
2362<p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'><span
2363style='mso-spacerun:yes'>  </span><span class=SpellE><span class=GramE>esds</span></span><span
2364class=GramE><span style='mso-spacerun:yes'>  </span>:</span><span
2365style='mso-spacerun:yes'>    </span>0.000242<span
2366style='mso-spacerun:yes'>                                                                  
2367</span>0.036<o:p></o:p></span></p>
2368
2369<p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'><o:p>&nbsp;</o:p></span></p>
2370
2371<p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'><span
2372style='mso-spacerun:yes'> </span>Atoms:<o:p></o:p></span></p>
2373
2374<p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'><span
2375style='mso-spacerun:yes'>   </span>name<span style='mso-spacerun:yes'>     
2376</span>x<span style='mso-spacerun:yes'>         </span>y<span
2377style='mso-spacerun:yes'>         </span>z<span style='mso-spacerun:yes'>     
2378</span><span class=SpellE>frac</span><span style='mso-spacerun:yes'>   </span><span
2379class=SpellE>Uiso</span><span style='mso-spacerun:yes'>     </span>U11<span
2380style='mso-spacerun:yes'>     </span>U22<span style='mso-spacerun:yes'>    
2381</span>U33<span style='mso-spacerun:yes'>     </span>U12<span
2382style='mso-spacerun:yes'>     </span>U13<span style='mso-spacerun:yes'>    
2383</span>U23<o:p></o:p></span></p>
2384
2385<p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'>---------------------------------------------------------------------------------------------------------------------------------------<o:p></o:p></span></p>
2386
2387<p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'><span
2388style='mso-spacerun:yes'>   </span><span class=GramE>Y(</span>1)<span
2389style='mso-spacerun:yes'>      </span>Y:<o:p></o:p></span></p>
2390
2391<p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'><span
2392style='mso-spacerun:yes'> </span>values:<span style='mso-spacerun:yes'>  
2393</span>0.12500<span style='mso-spacerun:yes'>   </span>0.00000<span
2394style='mso-spacerun:yes'>   </span>0.25000<span style='mso-spacerun:yes'>  
2395</span>1.000 0.00442<o:p></o:p></span></p>
2396
2397<p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'><span
2398style='mso-spacerun:yes'> </span>sig <span class=GramE><span
2399style='mso-spacerun:yes'>  </span>:</span><span
2400style='mso-spacerun:yes'>              </span><span
2401style='mso-spacerun:yes'>                         </span>0.00035<o:p></o:p></span></p>
2402
2403<p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'><span
2404style='mso-spacerun:yes'>  </span><span class=GramE>Fe(</span>2)<span
2405style='mso-spacerun:yes'>     </span>Fe:<o:p></o:p></span></p>
2406
2407<p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'><span
2408style='mso-spacerun:yes'> </span>values:<span style='mso-spacerun:yes'>  
2409</span>0.00000<span style='mso-spacerun:yes'>   </span>0.00000<span
2410style='mso-spacerun:yes'>   </span>0.00000<span style='mso-spacerun:yes'>  
2411</span>0.577 0.00347<o:p></o:p></span></p>
2412
2413<p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'><span
2414style='mso-spacerun:yes'> </span>sig <span class=GramE><span
2415style='mso-spacerun:yes'>  </span>:</span><span
2416style='mso-spacerun:yes'>                                 </span>0.009 0.00059<o:p></o:p></span></p>
2417
2418<p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'><span
2419style='mso-spacerun:yes'>  </span><span class=GramE>Al(</span>3)<span
2420style='mso-spacerun:yes'>     </span>Al:<o:p></o:p></span></p>
2421
2422<p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'><span
2423style='mso-spacerun:yes'> </span>values:<span style='mso-spacerun:yes'>  
2424</span>0.00000<span style='mso-spacerun:yes'>   </span>0.00000<span
2425style='mso-spacerun:yes'>   </span>0.00000<span style='mso-spacerun:yes'>  
2426</span>0.423 0.00347<o:p></o:p></span></p>
2427
2428<p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'><span
2429style='mso-spacerun:yes'> </span>sig <span class=GramE><span
2430style='mso-spacerun:yes'>  </span>:</span><span
2431style='mso-spacerun:yes'>                  </span><span
2432style='mso-spacerun:yes'>               </span>0.009 0.00059<o:p></o:p></span></p>
2433
2434<p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'><span
2435style='mso-spacerun:yes'>  </span><span class=GramE>Al(</span>4)<span
2436style='mso-spacerun:yes'>     </span>Al:<o:p></o:p></span></p>
2437
2438<p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'><span
2439style='mso-spacerun:yes'> </span>values:<span style='mso-spacerun:yes'>  
2440</span>0.37500<span style='mso-spacerun:yes'>   </span>0.00000<span
2441style='mso-spacerun:yes'>   </span>0.25000<span style='mso-spacerun:yes'>  
2442</span>0.701-0.00041<o:p></o:p></span></p>
2443
2444<p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'><span
2445style='mso-spacerun:yes'> </span>sig <span class=GramE><span
2446style='mso-spacerun:yes'>  </span>:</span><span
2447style='mso-spacerun:yes'>                                 </span>0.007 0.00074<o:p></o:p></span></p>
2448
2449<p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'><span
2450style='mso-spacerun:yes'>  </span><span class=GramE>Fe(</span>5)<span
2451style='mso-spacerun:yes'>     </span>Fe:<o:p></o:p></span></p>
2452
2453<p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'><span
2454style='mso-spacerun:yes'> </span>values:<span style='mso-spacerun:yes'>  
2455</span>0.37500<span style='mso-spacerun:yes'>   </span>0.00000<span
2456style='mso-spacerun:yes'>   </span>0.25000<span style='mso-spacerun:yes'>  
2457</span>0.299-0.00041<o:p></o:p></span></p>
2458
2459<p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'><span
2460style='mso-spacerun:yes'> </span>sig <span class=GramE><span
2461style='mso-spacerun:yes'>  </span>:</span><span
2462style='mso-spacerun:yes'>                      </span><span
2463style='mso-spacerun:yes'>           </span>0.007 0.00074<o:p></o:p></span></p>
2464
2465<p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'><span
2466style='mso-spacerun:yes'>   </span><span class=GramE>O(</span>6)<span
2467style='mso-spacerun:yes'>      </span>O:<o:p></o:p></span></p>
2468
2469<p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'><span
2470style='mso-spacerun:yes'> </span>values:<span style='mso-spacerun:yes'> 
2471</span>-0.02942<span style='mso-spacerun:yes'>   </span>0.05390<span
2472style='mso-spacerun:yes'>   </span>0.15059<span style='mso-spacerun:yes'>  
2473</span>1.000 0.00472<o:p></o:p></span></p>
2474
2475<p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'><span
2476style='mso-spacerun:yes'> </span>sig <span class=GramE><span
2477style='mso-spacerun:yes'>  </span>:</span><span style='mso-spacerun:yes'>  
2478</span>0.00006<span style='mso-spacerun:yes'>   </span>0.00006<span
2479style='mso-spacerun:yes'>   </span>0.00007<span
2480style='mso-spacerun:yes'>         </span>0.00027<o:p></o:p></span></p>
2481
2482<p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'><o:p>&nbsp;</o:p></span></p>
2483
2484<p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'><span
2485style='mso-spacerun:yes'> </span>Phase:<span style='mso-spacerun:yes'>  </span><span
2486class=GramE>garnet<span style='mso-spacerun:yes'>  </span>in</span>
2487histogram:<span style='mso-spacerun:yes'>  </span>PWDR <span class=SpellE>garnet.raw</span>
2488Bank 1<o:p></o:p></span></p>
2489
2490<p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'>----------------------------------------------------------------------------------------------------------------------------------<o:p></o:p></span></p>
2491
2492<p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'><span
2493style='mso-spacerun:yes'> </span>Final refinement RF, RF^2 = 2.27%, 3.70% on 89
2494reflections<o:p></o:p></span></p>
2495
2496<p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'><span
2497style='mso-spacerun:yes'> </span>Bragg intensity sum = 2.74e+05<o:p></o:p></span></p>
2498
2499<p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'><o:p>&nbsp;</o:p></span></p>
2500
2501<p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'><span
2502style='mso-spacerun:yes'> </span>Histogram:<span style='mso-spacerun:yes'> 
2503</span>PWDR <span class=SpellE>garnet.raw</span> Bank <span class=GramE>1<span
2504style='mso-spacerun:yes'>  </span>histogram</span> Id:<span
2505style='mso-spacerun:yes'>  </span>0<o:p></o:p></span></p>
2506
2507<p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'>---------------------------------------------------------------------------------------------------------------------------------------<o:p></o:p></span></p>
2508
2509<p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'><span
2510style='mso-spacerun:yes'> </span>PWDR histogram weight factor = 1.000<o:p></o:p></span></p>
2511
2512<p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'><span
2513style='mso-spacerun:yes'> </span>Final refinement <span class=SpellE>wR</span>
2514= 5.18% on 2677 observations in this histogram<o:p></o:p></span></p>
2515
2516<p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'><span
2517style='mso-spacerun:yes'> </span>Other residuals: R = 4.22%, <span
2518class=SpellE>Rb</span> = 3.40%, <span class=SpellE>wRb</span> = 3.55% <span
2519class=SpellE>wRmin</span> = 2.67%<o:p></o:p></span></p>
2520
2521<p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'><span
2522style='mso-spacerun:yes'> </span>Instrument type:<span
2523style='mso-spacerun:yes'>  </span>Debye-<span class=SpellE>Scherrer</span><o:p></o:p></span></p>
2524
2525<p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'><o:p>&nbsp;</o:p></span></p>
2526
2527<p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'><span
2528style='mso-spacerun:yes'> </span>Sample Parameters:<o:p></o:p></span></p>
2529
2530<p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'><span
2531style='mso-spacerun:yes'> </span><span class=GramE>names :</span><span
2532style='mso-spacerun:yes'>         </span>Scale<span
2533style='mso-spacerun:yes'>    </span>Absorption<span
2534style='mso-spacerun:yes'>     </span><span class=SpellE>DisplaceX</span><span
2535style='mso-spacerun:yes'>     </span><span class=SpellE>DisplaceY</span><o:p></o:p></span></p>
2536
2537<p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'><span
2538style='mso-spacerun:yes'> </span>values:<span style='mso-spacerun:yes'>     
2539</span>612.9203<span style='mso-spacerun:yes'>        </span>0.0000<span
2540style='mso-spacerun:yes'>     </span>1242.4926<span
2541style='mso-spacerun:yes'>    </span>-2837.8867<o:p></o:p></span></p>
2542
2543<p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'><span
2544style='mso-spacerun:yes'> </span>sig <span class=GramE><span
2545style='mso-spacerun:yes'>  </span>:</span><span
2546style='mso-spacerun:yes'>        </span>3.4719<span
2547style='mso-spacerun:yes'>                     </span>53.7322<span
2548style='mso-spacerun:yes'>      </span>117.5487<o:p></o:p></span></p>
2549
2550<p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'><o:p>&nbsp;</o:p></span></p>
2551
2552<p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'><span
2553style='mso-spacerun:yes'> </span>Instrument Parameters:<o:p></o:p></span></p>
2554
2555<p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'><span
2556style='mso-spacerun:yes'> </span><span class=GramE>names :</span><span
2557style='mso-spacerun:yes'>         </span>Lam<span style='mso-spacerun:yes'>   
2558</span><span class=SpellE>Polariz</span>.<span style='mso-spacerun:yes'>       
2559</span>SH/L<span style='mso-spacerun:yes'>           </span>U<span
2560style='mso-spacerun:yes'>           </span>V<span
2561style='mso-spacerun:yes'>           </span>W<span
2562style='mso-spacerun:yes'>           </span>X<o:p></o:p></span></p>
2563
2564<p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'><span
2565style='mso-spacerun:yes'> </span><span class=GramE>value :</span><span
2566style='mso-spacerun:yes'>    </span>1.909000<span style='mso-spacerun:yes'>   
2567</span>0.000000<span style='mso-spacerun:yes'>    </span>0.002000<span
2568style='mso-spacerun:yes'>  </span>258.609371 -645.406449<span
2569style='mso-spacerun:yes'>  </span>572.149553<span style='mso-spacerun:yes'>   
2570</span>0.000000<o:p></o:p></span></p>
2571
2572<p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'><span
2573style='mso-spacerun:yes'> </span>sig <span class=GramE><span
2574style='mso-spacerun:yes'>  </span>:</span><span
2575style='mso-spacerun:yes'>               </span><span
2576style='mso-spacerun:yes'>                         </span>4.221864<span
2577style='mso-spacerun:yes'>   </span>10.112266<span style='mso-spacerun:yes'>   
2578</span>5.820126<span style='mso-spacerun:yes'>            </span><o:p></o:p></span></p>
2579
2580<p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'><o:p>&nbsp;</o:p></span></p>
2581
2582<p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'><span
2583style='mso-spacerun:yes'> </span>Instrument Parameters:<o:p></o:p></span></p>
2584
2585<p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'><span
2586style='mso-spacerun:yes'> </span><span class=GramE>names :</span><span
2587style='mso-spacerun:yes'>           </span>Y<span
2588style='mso-spacerun:yes'>        </span>Zero<o:p></o:p></span></p>
2589
2590<p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'><span
2591style='mso-spacerun:yes'> </span><span class=GramE>value :</span><span
2592style='mso-spacerun:yes'>    </span>0.000000<span style='mso-spacerun:yes'>  
2593</span>-0.129218<o:p></o:p></span></p>
2594
2595<p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'><span
2596style='mso-spacerun:yes'> </span>sig <span class=GramE><span
2597style='mso-spacerun:yes'>  </span>:</span><span
2598style='mso-spacerun:yes'>                </span>0.005984<o:p></o:p></span></p>
2599
2600<p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'><o:p>&nbsp;</o:p></span></p>
2601
2602<p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'><span
2603style='mso-spacerun:yes'> </span>Background function:<span
2604style='mso-spacerun:yes'>  </span><span class=SpellE>chebyschev</span><o:p></o:p></span></p>
2605
2606<p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'><span
2607style='mso-spacerun:yes'> </span><span class=GramE>value :</span><span
2608style='mso-spacerun:yes'>      </span>121.3<span style='mso-spacerun:yes'>   
2609</span>-27.19<span style='mso-spacerun:yes'>     </span>27.04<o:p></o:p></span></p>
2610
2611<p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'><span
2612style='mso-spacerun:yes'> </span>sig <span class=GramE><span
2613style='mso-spacerun:yes'>  </span>:</span><span style='mso-spacerun:yes'>    
2614</span>0.2834<span style='mso-spacerun:yes'>     </span>0.537<span
2615style='mso-spacerun:yes'>    </span>0.9925<o:p></o:p></span></p>
2616
2617<p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'><span
2618style='mso-spacerun:yes'> </span>Background sums: empirical 2.41e+04, Debye 0,
2619peaks 0, Total 2.41e+04<o:p></o:p></span></p>
2620
2621<p class=MsoNormal>A useful display to examine is given by selecting <b
2622style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2623mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
2624Calibri;mso-bidi-theme-font:minor-latin'>Covariance</span></b> in the GSAS-II
2625data tree</p>
2626
2627<p class=MsoNormal><span style='font-family:"Courier New";mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2628 id="Picture_x0020_43" o:spid="_x0000_i1025" type="#_x0000_t75" style='width:525pt;
2629 height:401.25pt;visibility:visible;mso-wrap-style:square'>
2630 <v:imagedata src="Neutron%20CW%20Powder%20Data_files/image022.png" o:title=""/>
2631</v:shape><![endif]--><![if !vml]><img width=700 height=535
2632src="Neutron%20CW%20Powder%20Data_files/image022.png" v:shapes="Picture_x0020_43"><![endif]></span><span
2633style='font-family:"Courier New"'><o:p></o:p></span></p>
2634
2635<p class=MsoNormal>This is a graphical rendering of the variance-covariance
2636matrix from the last refinement. This matrix is symmetric about the diagonal;
2637moving your cursor about it will display parameter names, values and <span
2638class=SpellE>esds</span> on the diagonal and the covariance between a pair of
2639parameters off the diagonal. Intense red or green indicates high covariance
2640(green for + and red for -) and yellow is for close to zero covariance. High <span
2641class=SpellE>covariances</span> naturally occur for profile coefficients and
2642for background parameters. You can change the color scheme, the default is <span
2643class=SpellE><b style='mso-bidi-font-weight:normal'><span style='font-family:
2644"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
2645minor-latin'>RdYlGn</span></b></span>. If during the course of one of your
2646refinements you see white bands in this display: that is the signature of some
2647singularities in your refinement. The offending parameter(s) should not be
2648refined independently; perhaps a constraint/equivalence is needed.</p>
2649
2650</div>
2651
2652</body>
2653
2654</html>
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