source: Tutorials/CWNeutron/Neutron CW Powder Data.htm @ 1752

Last change on this file since 1752 was 1745, checked in by vondreele, 9 years ago

changes to various tutorials - mostly getting file references correct & removing hyperlinks
  • Property svn:mime-type set to text/html
File size: 140.6 KB
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412  <w:LsdException Locked="false" Priority="61" Name="Light List Accent 1"/>
413  <w:LsdException Locked="false" Priority="62" Name="Light Grid Accent 1"/>
414  <w:LsdException Locked="false" Priority="63" Name="Medium Shading 1 Accent 1"/>
415  <w:LsdException Locked="false" Priority="64" Name="Medium Shading 2 Accent 1"/>
416  <w:LsdException Locked="false" Priority="65" Name="Medium List 1 Accent 1"/>
417  <w:LsdException Locked="false" SemiHidden="true" Name="Revision"/>
418  <w:LsdException Locked="false" Priority="34" QFormat="true"
419   Name="List Paragraph"/>
420  <w:LsdException Locked="false" Priority="29" QFormat="true" Name="Quote"/>
421  <w:LsdException Locked="false" Priority="30" QFormat="true"
422   Name="Intense Quote"/>
423  <w:LsdException Locked="false" Priority="66" Name="Medium List 2 Accent 1"/>
424  <w:LsdException Locked="false" Priority="67" Name="Medium Grid 1 Accent 1"/>
425  <w:LsdException Locked="false" Priority="68" Name="Medium Grid 2 Accent 1"/>
426  <w:LsdException Locked="false" Priority="69" Name="Medium Grid 3 Accent 1"/>
427  <w:LsdException Locked="false" Priority="70" Name="Dark List Accent 1"/>
428  <w:LsdException Locked="false" Priority="71" Name="Colorful Shading Accent 1"/>
429  <w:LsdException Locked="false" Priority="72" Name="Colorful List Accent 1"/>
430  <w:LsdException Locked="false" Priority="73" Name="Colorful Grid Accent 1"/>
431  <w:LsdException Locked="false" Priority="60" Name="Light Shading Accent 2"/>
432  <w:LsdException Locked="false" Priority="61" Name="Light List Accent 2"/>
433  <w:LsdException Locked="false" Priority="62" Name="Light Grid Accent 2"/>
434  <w:LsdException Locked="false" Priority="63" Name="Medium Shading 1 Accent 2"/>
435  <w:LsdException Locked="false" Priority="64" Name="Medium Shading 2 Accent 2"/>
436  <w:LsdException Locked="false" Priority="65" Name="Medium List 1 Accent 2"/>
437  <w:LsdException Locked="false" Priority="66" Name="Medium List 2 Accent 2"/>
438  <w:LsdException Locked="false" Priority="67" Name="Medium Grid 1 Accent 2"/>
439  <w:LsdException Locked="false" Priority="68" Name="Medium Grid 2 Accent 2"/>
440  <w:LsdException Locked="false" Priority="69" Name="Medium Grid 3 Accent 2"/>
441  <w:LsdException Locked="false" Priority="70" Name="Dark List Accent 2"/>
442  <w:LsdException Locked="false" Priority="71" Name="Colorful Shading Accent 2"/>
443  <w:LsdException Locked="false" Priority="72" Name="Colorful List Accent 2"/>
444  <w:LsdException Locked="false" Priority="73" Name="Colorful Grid Accent 2"/>
445  <w:LsdException Locked="false" Priority="60" Name="Light Shading Accent 3"/>
446  <w:LsdException Locked="false" Priority="61" Name="Light List Accent 3"/>
447  <w:LsdException Locked="false" Priority="62" Name="Light Grid Accent 3"/>
448  <w:LsdException Locked="false" Priority="63" Name="Medium Shading 1 Accent 3"/>
449  <w:LsdException Locked="false" Priority="64" Name="Medium Shading 2 Accent 3"/>
450  <w:LsdException Locked="false" Priority="65" Name="Medium List 1 Accent 3"/>
451  <w:LsdException Locked="false" Priority="66" Name="Medium List 2 Accent 3"/>
452  <w:LsdException Locked="false" Priority="67" Name="Medium Grid 1 Accent 3"/>
453  <w:LsdException Locked="false" Priority="68" Name="Medium Grid 2 Accent 3"/>
454  <w:LsdException Locked="false" Priority="69" Name="Medium Grid 3 Accent 3"/>
455  <w:LsdException Locked="false" Priority="70" Name="Dark List Accent 3"/>
456  <w:LsdException Locked="false" Priority="71" Name="Colorful Shading Accent 3"/>
457  <w:LsdException Locked="false" Priority="72" Name="Colorful List Accent 3"/>
458  <w:LsdException Locked="false" Priority="73" Name="Colorful Grid Accent 3"/>
459  <w:LsdException Locked="false" Priority="60" Name="Light Shading Accent 4"/>
460  <w:LsdException Locked="false" Priority="61" Name="Light List Accent 4"/>
461  <w:LsdException Locked="false" Priority="62" Name="Light Grid Accent 4"/>
462  <w:LsdException Locked="false" Priority="63" Name="Medium Shading 1 Accent 4"/>
463  <w:LsdException Locked="false" Priority="64" Name="Medium Shading 2 Accent 4"/>
464  <w:LsdException Locked="false" Priority="65" Name="Medium List 1 Accent 4"/>
465  <w:LsdException Locked="false" Priority="66" Name="Medium List 2 Accent 4"/>
466  <w:LsdException Locked="false" Priority="67" Name="Medium Grid 1 Accent 4"/>
467  <w:LsdException Locked="false" Priority="68" Name="Medium Grid 2 Accent 4"/>
468  <w:LsdException Locked="false" Priority="69" Name="Medium Grid 3 Accent 4"/>
469  <w:LsdException Locked="false" Priority="70" Name="Dark List Accent 4"/>
470  <w:LsdException Locked="false" Priority="71" Name="Colorful Shading Accent 4"/>
471  <w:LsdException Locked="false" Priority="72" Name="Colorful List Accent 4"/>
472  <w:LsdException Locked="false" Priority="73" Name="Colorful Grid Accent 4"/>
473  <w:LsdException Locked="false" Priority="60" Name="Light Shading Accent 5"/>
474  <w:LsdException Locked="false" Priority="61" Name="Light List Accent 5"/>
475  <w:LsdException Locked="false" Priority="62" Name="Light Grid Accent 5"/>
476  <w:LsdException Locked="false" Priority="63" Name="Medium Shading 1 Accent 5"/>
477  <w:LsdException Locked="false" Priority="64" Name="Medium Shading 2 Accent 5"/>
478  <w:LsdException Locked="false" Priority="65" Name="Medium List 1 Accent 5"/>
479  <w:LsdException Locked="false" Priority="66" Name="Medium List 2 Accent 5"/>
480  <w:LsdException Locked="false" Priority="67" Name="Medium Grid 1 Accent 5"/>
481  <w:LsdException Locked="false" Priority="68" Name="Medium Grid 2 Accent 5"/>
482  <w:LsdException Locked="false" Priority="69" Name="Medium Grid 3 Accent 5"/>
483  <w:LsdException Locked="false" Priority="70" Name="Dark List Accent 5"/>
484  <w:LsdException Locked="false" Priority="71" Name="Colorful Shading Accent 5"/>
485  <w:LsdException Locked="false" Priority="72" Name="Colorful List Accent 5"/>
486  <w:LsdException Locked="false" Priority="73" Name="Colorful Grid Accent 5"/>
487  <w:LsdException Locked="false" Priority="60" Name="Light Shading Accent 6"/>
488  <w:LsdException Locked="false" Priority="61" Name="Light List Accent 6"/>
489  <w:LsdException Locked="false" Priority="62" Name="Light Grid Accent 6"/>
490  <w:LsdException Locked="false" Priority="63" Name="Medium Shading 1 Accent 6"/>
491  <w:LsdException Locked="false" Priority="64" Name="Medium Shading 2 Accent 6"/>
492  <w:LsdException Locked="false" Priority="65" Name="Medium List 1 Accent 6"/>
493  <w:LsdException Locked="false" Priority="66" Name="Medium List 2 Accent 6"/>
494  <w:LsdException Locked="false" Priority="67" Name="Medium Grid 1 Accent 6"/>
495  <w:LsdException Locked="false" Priority="68" Name="Medium Grid 2 Accent 6"/>
496  <w:LsdException Locked="false" Priority="69" Name="Medium Grid 3 Accent 6"/>
497  <w:LsdException Locked="false" Priority="70" Name="Dark List Accent 6"/>
498  <w:LsdException Locked="false" Priority="71" Name="Colorful Shading Accent 6"/>
499  <w:LsdException Locked="false" Priority="72" Name="Colorful List Accent 6"/>
500  <w:LsdException Locked="false" Priority="73" Name="Colorful Grid Accent 6"/>
501  <w:LsdException Locked="false" Priority="19" QFormat="true"
502   Name="Subtle Emphasis"/>
503  <w:LsdException Locked="false" Priority="21" QFormat="true"
504   Name="Intense Emphasis"/>
505  <w:LsdException Locked="false" Priority="31" QFormat="true"
506   Name="Subtle Reference"/>
507  <w:LsdException Locked="false" Priority="32" QFormat="true"
508   Name="Intense Reference"/>
509  <w:LsdException Locked="false" Priority="33" QFormat="true" Name="Book Title"/>
510  <w:LsdException Locked="false" Priority="37" SemiHidden="true"
511   UnhideWhenUsed="true" Name="Bibliography"/>
512  <w:LsdException Locked="false" Priority="39" SemiHidden="true"
513   UnhideWhenUsed="true" QFormat="true" Name="TOC Heading"/>
514  <w:LsdException Locked="false" Priority="41" Name="Plain Table 1"/>
515  <w:LsdException Locked="false" Priority="42" Name="Plain Table 2"/>
516  <w:LsdException Locked="false" Priority="43" Name="Plain Table 3"/>
517  <w:LsdException Locked="false" Priority="44" Name="Plain Table 4"/>
518  <w:LsdException Locked="false" Priority="45" Name="Plain Table 5"/>
519  <w:LsdException Locked="false" Priority="40" Name="Grid Table Light"/>
520  <w:LsdException Locked="false" Priority="46" Name="Grid Table 1 Light"/>
521  <w:LsdException Locked="false" Priority="47" Name="Grid Table 2"/>
522  <w:LsdException Locked="false" Priority="48" Name="Grid Table 3"/>
523  <w:LsdException Locked="false" Priority="49" Name="Grid Table 4"/>
524  <w:LsdException Locked="false" Priority="50" Name="Grid Table 5 Dark"/>
525  <w:LsdException Locked="false" Priority="51" Name="Grid Table 6 Colorful"/>
526  <w:LsdException Locked="false" Priority="52" Name="Grid Table 7 Colorful"/>
527  <w:LsdException Locked="false" Priority="46"
528   Name="Grid Table 1 Light Accent 1"/>
529  <w:LsdException Locked="false" Priority="47" Name="Grid Table 2 Accent 1"/>
530  <w:LsdException Locked="false" Priority="48" Name="Grid Table 3 Accent 1"/>
531  <w:LsdException Locked="false" Priority="49" Name="Grid Table 4 Accent 1"/>
532  <w:LsdException Locked="false" Priority="50" Name="Grid Table 5 Dark Accent 1"/>
533  <w:LsdException Locked="false" Priority="51"
534   Name="Grid Table 6 Colorful Accent 1"/>
535  <w:LsdException Locked="false" Priority="52"
536   Name="Grid Table 7 Colorful Accent 1"/>
537  <w:LsdException Locked="false" Priority="46"
538   Name="Grid Table 1 Light Accent 2"/>
539  <w:LsdException Locked="false" Priority="47" Name="Grid Table 2 Accent 2"/>
540  <w:LsdException Locked="false" Priority="48" Name="Grid Table 3 Accent 2"/>
541  <w:LsdException Locked="false" Priority="49" Name="Grid Table 4 Accent 2"/>
542  <w:LsdException Locked="false" Priority="50" Name="Grid Table 5 Dark Accent 2"/>
543  <w:LsdException Locked="false" Priority="51"
544   Name="Grid Table 6 Colorful Accent 2"/>
545  <w:LsdException Locked="false" Priority="52"
546   Name="Grid Table 7 Colorful Accent 2"/>
547  <w:LsdException Locked="false" Priority="46"
548   Name="Grid Table 1 Light Accent 3"/>
549  <w:LsdException Locked="false" Priority="47" Name="Grid Table 2 Accent 3"/>
550  <w:LsdException Locked="false" Priority="48" Name="Grid Table 3 Accent 3"/>
551  <w:LsdException Locked="false" Priority="49" Name="Grid Table 4 Accent 3"/>
552  <w:LsdException Locked="false" Priority="50" Name="Grid Table 5 Dark Accent 3"/>
553  <w:LsdException Locked="false" Priority="51"
554   Name="Grid Table 6 Colorful Accent 3"/>
555  <w:LsdException Locked="false" Priority="52"
556   Name="Grid Table 7 Colorful Accent 3"/>
557  <w:LsdException Locked="false" Priority="46"
558   Name="Grid Table 1 Light Accent 4"/>
559  <w:LsdException Locked="false" Priority="47" Name="Grid Table 2 Accent 4"/>
560  <w:LsdException Locked="false" Priority="48" Name="Grid Table 3 Accent 4"/>
561  <w:LsdException Locked="false" Priority="49" Name="Grid Table 4 Accent 4"/>
562  <w:LsdException Locked="false" Priority="50" Name="Grid Table 5 Dark Accent 4"/>
563  <w:LsdException Locked="false" Priority="51"
564   Name="Grid Table 6 Colorful Accent 4"/>
565  <w:LsdException Locked="false" Priority="52"
566   Name="Grid Table 7 Colorful Accent 4"/>
567  <w:LsdException Locked="false" Priority="46"
568   Name="Grid Table 1 Light Accent 5"/>
569  <w:LsdException Locked="false" Priority="47" Name="Grid Table 2 Accent 5"/>
570  <w:LsdException Locked="false" Priority="48" Name="Grid Table 3 Accent 5"/>
571  <w:LsdException Locked="false" Priority="49" Name="Grid Table 4 Accent 5"/>
572  <w:LsdException Locked="false" Priority="50" Name="Grid Table 5 Dark Accent 5"/>
573  <w:LsdException Locked="false" Priority="51"
574   Name="Grid Table 6 Colorful Accent 5"/>
575  <w:LsdException Locked="false" Priority="52"
576   Name="Grid Table 7 Colorful Accent 5"/>
577  <w:LsdException Locked="false" Priority="46"
578   Name="Grid Table 1 Light Accent 6"/>
579  <w:LsdException Locked="false" Priority="47" Name="Grid Table 2 Accent 6"/>
580  <w:LsdException Locked="false" Priority="48" Name="Grid Table 3 Accent 6"/>
581  <w:LsdException Locked="false" Priority="49" Name="Grid Table 4 Accent 6"/>
582  <w:LsdException Locked="false" Priority="50" Name="Grid Table 5 Dark Accent 6"/>
583  <w:LsdException Locked="false" Priority="51"
584   Name="Grid Table 6 Colorful Accent 6"/>
585  <w:LsdException Locked="false" Priority="52"
586   Name="Grid Table 7 Colorful Accent 6"/>
587  <w:LsdException Locked="false" Priority="46" Name="List Table 1 Light"/>
588  <w:LsdException Locked="false" Priority="47" Name="List Table 2"/>
589  <w:LsdException Locked="false" Priority="48" Name="List Table 3"/>
590  <w:LsdException Locked="false" Priority="49" Name="List Table 4"/>
591  <w:LsdException Locked="false" Priority="50" Name="List Table 5 Dark"/>
592  <w:LsdException Locked="false" Priority="51" Name="List Table 6 Colorful"/>
593  <w:LsdException Locked="false" Priority="52" Name="List Table 7 Colorful"/>
594  <w:LsdException Locked="false" Priority="46"
595   Name="List Table 1 Light Accent 1"/>
596  <w:LsdException Locked="false" Priority="47" Name="List Table 2 Accent 1"/>
597  <w:LsdException Locked="false" Priority="48" Name="List Table 3 Accent 1"/>
598  <w:LsdException Locked="false" Priority="49" Name="List Table 4 Accent 1"/>
599  <w:LsdException Locked="false" Priority="50" Name="List Table 5 Dark Accent 1"/>
600  <w:LsdException Locked="false" Priority="51"
601   Name="List Table 6 Colorful Accent 1"/>
602  <w:LsdException Locked="false" Priority="52"
603   Name="List Table 7 Colorful Accent 1"/>
604  <w:LsdException Locked="false" Priority="46"
605   Name="List Table 1 Light Accent 2"/>
606  <w:LsdException Locked="false" Priority="47" Name="List Table 2 Accent 2"/>
607  <w:LsdException Locked="false" Priority="48" Name="List Table 3 Accent 2"/>
608  <w:LsdException Locked="false" Priority="49" Name="List Table 4 Accent 2"/>
609  <w:LsdException Locked="false" Priority="50" Name="List Table 5 Dark Accent 2"/>
610  <w:LsdException Locked="false" Priority="51"
611   Name="List Table 6 Colorful Accent 2"/>
612  <w:LsdException Locked="false" Priority="52"
613   Name="List Table 7 Colorful Accent 2"/>
614  <w:LsdException Locked="false" Priority="46"
615   Name="List Table 1 Light Accent 3"/>
616  <w:LsdException Locked="false" Priority="47" Name="List Table 2 Accent 3"/>
617  <w:LsdException Locked="false" Priority="48" Name="List Table 3 Accent 3"/>
618  <w:LsdException Locked="false" Priority="49" Name="List Table 4 Accent 3"/>
619  <w:LsdException Locked="false" Priority="50" Name="List Table 5 Dark Accent 3"/>
620  <w:LsdException Locked="false" Priority="51"
621   Name="List Table 6 Colorful Accent 3"/>
622  <w:LsdException Locked="false" Priority="52"
623   Name="List Table 7 Colorful Accent 3"/>
624  <w:LsdException Locked="false" Priority="46"
625   Name="List Table 1 Light Accent 4"/>
626  <w:LsdException Locked="false" Priority="47" Name="List Table 2 Accent 4"/>
627  <w:LsdException Locked="false" Priority="48" Name="List Table 3 Accent 4"/>
628  <w:LsdException Locked="false" Priority="49" Name="List Table 4 Accent 4"/>
629  <w:LsdException Locked="false" Priority="50" Name="List Table 5 Dark Accent 4"/>
630  <w:LsdException Locked="false" Priority="51"
631   Name="List Table 6 Colorful Accent 4"/>
632  <w:LsdException Locked="false" Priority="52"
633   Name="List Table 7 Colorful Accent 4"/>
634  <w:LsdException Locked="false" Priority="46"
635   Name="List Table 1 Light Accent 5"/>
636  <w:LsdException Locked="false" Priority="47" Name="List Table 2 Accent 5"/>
637  <w:LsdException Locked="false" Priority="48" Name="List Table 3 Accent 5"/>
638  <w:LsdException Locked="false" Priority="49" Name="List Table 4 Accent 5"/>
639  <w:LsdException Locked="false" Priority="50" Name="List Table 5 Dark Accent 5"/>
640  <w:LsdException Locked="false" Priority="51"
641   Name="List Table 6 Colorful Accent 5"/>
642  <w:LsdException Locked="false" Priority="52"
643   Name="List Table 7 Colorful Accent 5"/>
644  <w:LsdException Locked="false" Priority="46"
645   Name="List Table 1 Light Accent 6"/>
646  <w:LsdException Locked="false" Priority="47" Name="List Table 2 Accent 6"/>
647  <w:LsdException Locked="false" Priority="48" Name="List Table 3 Accent 6"/>
648  <w:LsdException Locked="false" Priority="49" Name="List Table 4 Accent 6"/>
649  <w:LsdException Locked="false" Priority="50" Name="List Table 5 Dark Accent 6"/>
650  <w:LsdException Locked="false" Priority="51"
651   Name="List Table 6 Colorful Accent 6"/>
652  <w:LsdException Locked="false" Priority="52"
653   Name="List Table 7 Colorful Accent 6"/>
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784        color:#4F4FFF;
785        font-weight:bold;}
786a:link, span.MsoHyperlink
787        {mso-style-noshow:yes;
788        mso-style-priority:99;
789        color:blue;
790        text-decoration:underline;
791        text-underline:single;}
792a:visited, span.MsoHyperlinkFollowed
793        {mso-style-noshow:yes;
794        mso-style-priority:99;
795        color:purple;
796        text-decoration:underline;
797        text-underline:single;}
798p.MsoDocumentMap, li.MsoDocumentMap, div.MsoDocumentMap
799        {mso-style-noshow:yes;
800        mso-style-priority:99;
801        mso-style-link:"Document Map Char";
802        margin:0in;
803        margin-bottom:.0001pt;
804        mso-pagination:widow-orphan;
805        font-size:8.0pt;
806        font-family:"Tahoma",sans-serif;
807        mso-fareast-font-family:"Times New Roman";
808        mso-fareast-theme-font:minor-fareast;}
809p
810        {mso-style-noshow:yes;
811        mso-style-priority:99;
812        mso-margin-top-alt:auto;
813        margin-right:0in;
814        mso-margin-bottom-alt:auto;
815        margin-left:0in;
816        mso-pagination:widow-orphan;
817        font-size:12.0pt;
818        font-family:"Times New Roman",serif;
819        mso-fareast-font-family:"Times New Roman";
820        mso-fareast-theme-font:minor-fareast;}
821pre
822        {mso-style-noshow:yes;
823        mso-style-priority:99;
824        mso-style-link:"HTML Preformatted Char";
825        margin:0in;
826        margin-bottom:.0001pt;
827        mso-pagination:widow-orphan;
828        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;
829        font-size:10.0pt;
830        font-family:"Courier New";
831        mso-fareast-font-family:"Times New Roman";}
832p.MsoAcetate, li.MsoAcetate, div.MsoAcetate
833        {mso-style-noshow:yes;
834        mso-style-priority:99;
835        mso-style-link:"Balloon Text Char";
836        margin:0in;
837        margin-bottom:.0001pt;
838        mso-pagination:widow-orphan;
839        font-size:8.0pt;
840        font-family:"Tahoma",sans-serif;
841        mso-fareast-font-family:"Times New Roman";
842        mso-fareast-theme-font:minor-fareast;}
843span.MsoPlaceholderText
844        {mso-style-noshow:yes;
845        mso-style-priority:99;
846        mso-style-unhide:no;
847        color:gray;}
848p.MsoNoSpacing, li.MsoNoSpacing, div.MsoNoSpacing
849        {mso-style-noshow:yes;
850        mso-style-priority:1;
851        mso-style-unhide:no;
852        mso-style-qformat:yes;
853        mso-style-parent:"";
854        margin:0in;
855        margin-bottom:.0001pt;
856        mso-pagination:widow-orphan;
857        font-size:12.0pt;
858        font-family:"Times New Roman",serif;
859        mso-fareast-font-family:"Times New Roman";
860        mso-fareast-theme-font:minor-fareast;}
861p.MsoListParagraph, li.MsoListParagraph, div.MsoListParagraph
862        {mso-style-noshow:yes;
863        mso-style-priority:34;
864        mso-style-unhide:no;
865        mso-style-qformat:yes;
866        margin-top:0in;
867        margin-right:0in;
868        margin-bottom:0in;
869        margin-left:.5in;
870        margin-bottom:.0001pt;
871        mso-add-space:auto;
872        mso-pagination:widow-orphan;
873        font-size:12.0pt;
874        font-family:"Times New Roman",serif;
875        mso-fareast-font-family:"Times New Roman";
876        mso-fareast-theme-font:minor-fareast;}
877p.MsoListParagraphCxSpFirst, li.MsoListParagraphCxSpFirst, div.MsoListParagraphCxSpFirst
878        {mso-style-noshow:yes;
879        mso-style-priority:34;
880        mso-style-unhide:no;
881        mso-style-qformat:yes;
882        mso-style-type:export-only;
883        margin-top:0in;
884        margin-right:0in;
885        margin-bottom:0in;
886        margin-left:.5in;
887        margin-bottom:.0001pt;
888        mso-add-space:auto;
889        mso-pagination:widow-orphan;
890        font-size:12.0pt;
891        font-family:"Times New Roman",serif;
892        mso-fareast-font-family:"Times New Roman";
893        mso-fareast-theme-font:minor-fareast;}
894p.MsoListParagraphCxSpMiddle, li.MsoListParagraphCxSpMiddle, div.MsoListParagraphCxSpMiddle
895        {mso-style-noshow:yes;
896        mso-style-priority:34;
897        mso-style-unhide:no;
898        mso-style-qformat:yes;
899        mso-style-type:export-only;
900        margin-top:0in;
901        margin-right:0in;
902        margin-bottom:0in;
903        margin-left:.5in;
904        margin-bottom:.0001pt;
905        mso-add-space:auto;
906        mso-pagination:widow-orphan;
907        font-size:12.0pt;
908        font-family:"Times New Roman",serif;
909        mso-fareast-font-family:"Times New Roman";
910        mso-fareast-theme-font:minor-fareast;}
911p.MsoListParagraphCxSpLast, li.MsoListParagraphCxSpLast, div.MsoListParagraphCxSpLast
912        {mso-style-noshow:yes;
913        mso-style-priority:34;
914        mso-style-unhide:no;
915        mso-style-qformat:yes;
916        mso-style-type:export-only;
917        margin-top:0in;
918        margin-right:0in;
919        margin-bottom:0in;
920        margin-left:.5in;
921        margin-bottom:.0001pt;
922        mso-add-space:auto;
923        mso-pagination:widow-orphan;
924        font-size:12.0pt;
925        font-family:"Times New Roman",serif;
926        mso-fareast-font-family:"Times New Roman";
927        mso-fareast-theme-font:minor-fareast;}
928span.MsoIntenseReference
929        {mso-style-priority:32;
930        mso-style-unhide:no;
931        mso-style-qformat:yes;
932        font-variant:small-caps;
933        color:#C0504D;
934        mso-themecolor:accent2;
935        letter-spacing:.25pt;
936        font-weight:bold;
937        text-decoration:underline;
938        text-underline:single;}
939span.Heading1Char
940        {mso-style-name:"Heading 1 Char";
941        mso-style-priority:9;
942        mso-style-unhide:no;
943        mso-style-locked:yes;
944        mso-style-link:"Heading 1";
945        mso-ansi-font-size:24.0pt;
946        mso-bidi-font-size:24.0pt;
947        font-family:"Times New Roman",serif;
948        mso-ascii-font-family:"Times New Roman";
949        mso-fareast-font-family:"Times New Roman";
950        mso-fareast-theme-font:minor-fareast;
951        mso-hansi-font-family:"Times New Roman";
952        mso-bidi-font-family:"Times New Roman";
953        mso-font-kerning:18.0pt;
954        font-weight:bold;}
955span.Heading2Char
956        {mso-style-name:"Heading 2 Char";
957        mso-style-noshow:yes;
958        mso-style-priority:9;
959        mso-style-unhide:no;
960        mso-style-locked:yes;
961        mso-style-link:"Heading 2";
962        mso-ansi-font-size:18.0pt;
963        mso-bidi-font-size:18.0pt;
964        font-family:"Times New Roman",serif;
965        mso-ascii-font-family:"Times New Roman";
966        mso-fareast-font-family:"Times New Roman";
967        mso-fareast-theme-font:minor-fareast;
968        mso-hansi-font-family:"Times New Roman";
969        mso-bidi-font-family:"Times New Roman";
970        font-weight:bold;}
971span.Heading3Char
972        {mso-style-name:"Heading 3 Char";
973        mso-style-noshow:yes;
974        mso-style-priority:9;
975        mso-style-unhide:no;
976        mso-style-locked:yes;
977        mso-style-link:"Heading 3";
978        mso-ansi-font-size:13.5pt;
979        mso-bidi-font-size:13.5pt;
980        font-family:"Times New Roman",serif;
981        mso-ascii-font-family:"Times New Roman";
982        mso-fareast-font-family:"Times New Roman";
983        mso-fareast-theme-font:minor-fareast;
984        mso-hansi-font-family:"Times New Roman";
985        mso-bidi-font-family:"Times New Roman";
986        font-weight:bold;}
987span.Heading4Char
988        {mso-style-name:"Heading 4 Char";
989        mso-style-noshow:yes;
990        mso-style-priority:9;
991        mso-style-unhide:no;
992        mso-style-locked:yes;
993        mso-style-link:"Heading 4";
994        mso-ansi-font-size:13.0pt;
995        mso-bidi-font-size:13.0pt;
996        font-family:"Cambria",serif;
997        mso-ascii-font-family:Cambria;
998        mso-ascii-theme-font:major-latin;
999        mso-fareast-font-family:"Times New Roman";
1000        mso-fareast-theme-font:major-fareast;
1001        mso-hansi-font-family:Cambria;
1002        mso-hansi-theme-font:major-latin;
1003        mso-bidi-font-family:"Times New Roman";
1004        mso-bidi-theme-font:major-bidi;
1005        color:#4F81BD;
1006        mso-themecolor:accent1;
1007        font-weight:bold;
1008        font-style:italic;}
1009span.Heading5Char
1010        {mso-style-name:"Heading 5 Char";
1011        mso-style-noshow:yes;
1012        mso-style-priority:9;
1013        mso-style-unhide:no;
1014        mso-style-locked:yes;
1015        mso-style-link:"Heading 5";
1016        mso-ansi-font-size:12.0pt;
1017        mso-bidi-font-size:12.0pt;
1018        font-family:"Times New Roman",serif;
1019        mso-ascii-font-family:"Times New Roman";
1020        mso-fareast-font-family:"Times New Roman";
1021        mso-fareast-theme-font:minor-fareast;
1022        mso-hansi-font-family:"Times New Roman";
1023        mso-bidi-font-family:"Times New Roman";
1024        color:#4F4FFF;
1025        font-weight:bold;}
1026span.HTMLPreformattedChar
1027        {mso-style-name:"HTML Preformatted Char";
1028        mso-style-noshow:yes;
1029        mso-style-priority:99;
1030        mso-style-unhide:no;
1031        mso-style-locked:yes;
1032        mso-style-link:"HTML Preformatted";
1033        mso-ansi-font-size:10.0pt;
1034        mso-bidi-font-size:10.0pt;
1035        font-family:"Courier New";
1036        mso-ascii-font-family:"Courier New";
1037        mso-fareast-font-family:"Times New Roman";
1038        mso-hansi-font-family:"Courier New";
1039        mso-bidi-font-family:"Courier New";}
1040span.DocumentMapChar
1041        {mso-style-name:"Document Map Char";
1042        mso-style-noshow:yes;
1043        mso-style-priority:99;
1044        mso-style-unhide:no;
1045        mso-style-locked:yes;
1046        mso-style-link:"Document Map";
1047        mso-ansi-font-size:8.0pt;
1048        mso-bidi-font-size:8.0pt;
1049        font-family:"Tahoma",sans-serif;
1050        mso-ascii-font-family:Tahoma;
1051        mso-fareast-font-family:"Times New Roman";
1052        mso-fareast-theme-font:minor-fareast;
1053        mso-hansi-font-family:Tahoma;
1054        mso-bidi-font-family:Tahoma;}
1055span.BalloonTextChar
1056        {mso-style-name:"Balloon Text Char";
1057        mso-style-noshow:yes;
1058        mso-style-priority:99;
1059        mso-style-unhide:no;
1060        mso-style-locked:yes;
1061        mso-style-link:"Balloon Text";
1062        mso-ansi-font-size:8.0pt;
1063        mso-bidi-font-size:8.0pt;
1064        font-family:"Tahoma",sans-serif;
1065        mso-ascii-font-family:Tahoma;
1066        mso-fareast-font-family:"Times New Roman";
1067        mso-fareast-theme-font:minor-fareast;
1068        mso-hansi-font-family:Tahoma;
1069        mso-bidi-font-family:Tahoma;}
1070span.SpellE
1071        {mso-style-name:"";
1072        mso-spl-e:yes;}
1073span.GramE
1074        {mso-style-name:"";
1075        mso-gram-e:yes;}
1076.MsoChpDefault
1077        {mso-style-type:export-only;
1078        mso-default-props:yes;
1079        font-size:10.0pt;
1080        mso-ansi-font-size:10.0pt;
1081        mso-bidi-font-size:10.0pt;
1082        font-family:"Calibri",sans-serif;
1083        mso-ascii-font-family:Calibri;
1084        mso-ascii-theme-font:minor-latin;
1085        mso-fareast-font-family:Calibri;
1086        mso-fareast-theme-font:minor-latin;
1087        mso-hansi-font-family:Calibri;
1088        mso-hansi-theme-font:minor-latin;
1089        mso-bidi-font-family:"Times New Roman";
1090        mso-bidi-theme-font:minor-bidi;}
1091@page WordSection1
1092        {size:8.5in 11.0in;
1093        margin:1.0in 1.0in 1.0in 1.0in;
1094        mso-header-margin:.5in;
1095        mso-footer-margin:.5in;
1096        mso-paper-source:0;}
1097div.WordSection1
1098        {page:WordSection1;}
1099 /* List Definitions */
1100 @list l0
1101        {mso-list-id:425537029;
1102        mso-list-type:hybrid;
1103        mso-list-template-ids:1461622372 67698703 67698713 67698715 67698703 67698713 67698715 67698703 67698713 67698715;}
1104@list l0:level1
1105        {mso-level-tab-stop:none;
1106        mso-level-number-position:left;
1107        text-indent:-.25in;}
1108@list l0:level2
1109        {mso-level-number-format:alpha-lower;
1110        mso-level-tab-stop:none;
1111        mso-level-number-position:left;
1112        text-indent:-.25in;}
1113@list l0:level3
1114        {mso-level-number-format:roman-lower;
1115        mso-level-tab-stop:none;
1116        mso-level-number-position:right;
1117        text-indent:-9.0pt;}
1118@list l0:level4
1119        {mso-level-tab-stop:none;
1120        mso-level-number-position:left;
1121        text-indent:-.25in;}
1122@list l0:level5
1123        {mso-level-number-format:alpha-lower;
1124        mso-level-tab-stop:none;
1125        mso-level-number-position:left;
1126        text-indent:-.25in;}
1127@list l0:level6
1128        {mso-level-number-format:roman-lower;
1129        mso-level-tab-stop:none;
1130        mso-level-number-position:right;
1131        text-indent:-9.0pt;}
1132@list l0:level7
1133        {mso-level-tab-stop:none;
1134        mso-level-number-position:left;
1135        text-indent:-.25in;}
1136@list l0:level8
1137        {mso-level-number-format:alpha-lower;
1138        mso-level-tab-stop:none;
1139        mso-level-number-position:left;
1140        text-indent:-.25in;}
1141@list l0:level9
1142        {mso-level-number-format:roman-lower;
1143        mso-level-tab-stop:none;
1144        mso-level-number-position:right;
1145        text-indent:-9.0pt;}
1146@list l1
1147        {mso-list-id:608973138;
1148        mso-list-type:hybrid;
1149        mso-list-template-ids:-1449999034 67698703 67698713 67698715 67698703 67698713 67698715 67698703 67698713 67698715;}
1150@list l1:level1
1151        {mso-level-tab-stop:none;
1152        mso-level-number-position:left;
1153        text-indent:-.25in;}
1154@list l1:level2
1155        {mso-level-number-format:alpha-lower;
1156        mso-level-tab-stop:none;
1157        mso-level-number-position:left;
1158        text-indent:-.25in;}
1159@list l1:level3
1160        {mso-level-number-format:roman-lower;
1161        mso-level-tab-stop:none;
1162        mso-level-number-position:right;
1163        text-indent:-9.0pt;}
1164@list l1:level4
1165        {mso-level-tab-stop:none;
1166        mso-level-number-position:left;
1167        text-indent:-.25in;}
1168@list l1:level5
1169        {mso-level-number-format:alpha-lower;
1170        mso-level-tab-stop:none;
1171        mso-level-number-position:left;
1172        text-indent:-.25in;}
1173@list l1:level6
1174        {mso-level-number-format:roman-lower;
1175        mso-level-tab-stop:none;
1176        mso-level-number-position:right;
1177        text-indent:-9.0pt;}
1178@list l1:level7
1179        {mso-level-tab-stop:none;
1180        mso-level-number-position:left;
1181        text-indent:-.25in;}
1182@list l1:level8
1183        {mso-level-number-format:alpha-lower;
1184        mso-level-tab-stop:none;
1185        mso-level-number-position:left;
1186        text-indent:-.25in;}
1187@list l1:level9
1188        {mso-level-number-format:roman-lower;
1189        mso-level-tab-stop:none;
1190        mso-level-number-position:right;
1191        text-indent:-9.0pt;}
1192@list l2
1193        {mso-list-id:1471098845;
1194        mso-list-type:hybrid;
1195        mso-list-template-ids:-55685572 67698703 67698713 67698715 67698703 67698713 67698715 67698703 67698713 67698715;}
1196@list l2:level1
1197        {mso-level-tab-stop:none;
1198        mso-level-number-position:left;
1199        text-indent:-.25in;}
1200@list l2:level2
1201        {mso-level-number-format:alpha-lower;
1202        mso-level-tab-stop:none;
1203        mso-level-number-position:left;
1204        text-indent:-.25in;}
1205@list l2:level3
1206        {mso-level-number-format:roman-lower;
1207        mso-level-tab-stop:none;
1208        mso-level-number-position:right;
1209        text-indent:-9.0pt;}
1210@list l2:level4
1211        {mso-level-tab-stop:none;
1212        mso-level-number-position:left;
1213        text-indent:-.25in;}
1214@list l2:level5
1215        {mso-level-number-format:alpha-lower;
1216        mso-level-tab-stop:none;
1217        mso-level-number-position:left;
1218        text-indent:-.25in;}
1219@list l2:level6
1220        {mso-level-number-format:roman-lower;
1221        mso-level-tab-stop:none;
1222        mso-level-number-position:right;
1223        text-indent:-9.0pt;}
1224@list l2:level7
1225        {mso-level-tab-stop:none;
1226        mso-level-number-position:left;
1227        text-indent:-.25in;}
1228@list l2:level8
1229        {mso-level-number-format:alpha-lower;
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1292
1293<body lang=EN-US link=blue vlink=purple style='tab-interval:.5in'>
1294
1295<div class=WordSection1>
1296
1297<h1><a name="_Toc504374004">Neutron CW Powder Data - Yttrium Iron/</a><span
1298class=SpellE><span style='mso-bookmark:_Toc504374004'>Aluminium</span></span><span
1299style='mso-bookmark:_Toc504374004'> Garnet</span></h1>
1300
1301<p class=MsoNormal>In this tutorial you will refine the structure of yttrium
1302iron/aluminum garnet using constant wavelength neutron data. The structure is
1303cubic with four different atomic sites two of which are occupied by both iron
1304and aluminum. The data was taken on the D1a powder diffractometer at the ILL,
1305Grenoble, France using 1.909Å wavelength neutrons.</p>
1306
1307<p class=MsoNormal>If you have not done so already, start GSAS-II.</p>
1308
1309<h2>Step 1: read in the data file</h2>
1310
1311<p class=MsoListParagraphCxSpFirst style='text-indent:-.25in;mso-list:l1 level1 lfo2'><![if !supportLists]><span
1312style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span
1313style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Use
1314the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1315mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
1316Calibri;mso-bidi-theme-font:minor-latin'>Import/Powder Data/from GSAS file</span></b>
1317menu item to read the data file into GSAS-II. This read option is set to read
1318any of the powder data formats (except neutron TOF time map files) defined for
1319GSAS (angles in <span class=SpellE>centidegrees</span>). Other submenu items
1320will read the <span class=SpellE><b style='mso-bidi-font-weight:normal'><span
1321style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1322mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
1323minor-latin'>cif</span></b></span> format or the <span class=SpellE><b
1324style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1325mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
1326Calibri;mso-bidi-theme-font:minor-latin'>xye</span></b></span> format (angles
1327in degrees) used by <span class=SpellE>Topas</span>, etc.<span
1328style='mso-spacerun:yes'>  </span>Change the file directory to <b
1329style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1330mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
1331Calibri;mso-bidi-theme-font:minor-latin'>exercises/<span class=SpellE>CWNeutron</span></span></b><span
1332style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1333mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
1334minor-latin'> to find the file; you will need to change the file type to <b
1335style='mso-bidi-font-weight:normal'>All files (*.*)</b> to find the desired
1336file.</span></p>
1337
1338<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l1 level1 lfo2'><![if !supportLists]><span
1339style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>2.<span
1340style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Select
1341the <span class=SpellE><b style='mso-bidi-font-weight:normal'><span
1342style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1343mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
1344minor-latin'>garnet.raw</span></b></span><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> file in the first dialog
1347and press <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1348mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
1349Calibri;mso-bidi-theme-font:minor-latin'>Open</span></b>. There will be a
1350Dialog box asking <span class=GramE><b style='mso-bidi-font-weight:normal'><span
1351style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1352mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
1353minor-latin'>Is</span></b></span><b style='mso-bidi-font-weight:normal'><span
1354style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1355mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
1356minor-latin'> this the file you want?</span></b> Press <span class=GramE><b
1357style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1358mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
1359Calibri;mso-bidi-theme-font:minor-latin'>Yes</span></b></span> button to
1360proceed.</p>
1361
1362<p class=MsoListParagraphCxSpLast style='text-indent:-.25in;mso-list:l1 level1 lfo2'><![if !supportLists]><span
1363style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>3.<span
1364style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Select
1365the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1366mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
1367Calibri;mso-bidi-theme-font:minor-latin'>inst_d1a.prm</span></b> instrument
1368parameter file in the second dialog and 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'>Open</span></b>.</p>
1372
1373<p class=MsoNormal>At this point the <b style='mso-bidi-font-weight:normal'><span
1374style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1375mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
1376minor-latin'>GSAS-II data tree</span></b> window will have several entries and
1377the plot window will show the powder pattern</p>
1378
1379<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shapetype
1380 id="_x0000_t75" coordsize="21600,21600" o:spt="75" o:preferrelative="t"
1381 path="m@4@5l@4@11@9@11@9@5xe" filled="f" stroked="f">
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1383 <v:formulas>
1384  <v:f eqn="if lineDrawn pixelLineWidth 0"/>
1385  <v:f eqn="sum @0 1 0"/>
1386  <v:f eqn="sum 0 0 @1"/>
1387  <v:f eqn="prod @2 1 2"/>
1388  <v:f eqn="prod @3 21600 pixelWidth"/>
1389  <v:f eqn="prod @3 21600 pixelHeight"/>
1390  <v:f eqn="sum @0 0 1"/>
1391  <v:f eqn="prod @6 1 2"/>
1392  <v:f eqn="prod @7 21600 pixelWidth"/>
1393  <v:f eqn="sum @8 21600 0"/>
1394  <v:f eqn="prod @7 21600 pixelHeight"/>
1395  <v:f eqn="sum @10 21600 0"/>
1396 </v:formulas>
1397 <v:path o:extrusionok="f" gradientshapeok="t" o:connecttype="rect"/>
1398 <o:lock v:ext="edit" aspectratio="t"/>
1399</v:shapetype><v:shape id="Picture_x0020_22" o:spid="_x0000_i1046" type="#_x0000_t75"
1400 style='width:525pt;height:450pt;visibility:visible;mso-wrap-style:square'>
1401 <v:imagedata src="Neutron%20CW%20Powder%20Data_files/image001.png" o:title=""/>
1402</v:shape><![endif]--><![if !vml]><img width=700 height=600
1403src="Neutron%20CW%20Powder%20Data_files/image001.png" v:shapes="Picture_x0020_22"><![endif]></span></p>
1404
1405<h2>Step 2: Create the phase</h2>
1406
1407<p class=MsoListParagraphCxSpFirst style='text-indent:-.25in;mso-list:l0 level1 lfo4'><![if !supportLists]><span
1408style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span
1409style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Use
1410the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1411mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
1412Calibri;mso-bidi-theme-font:minor-latin'>Data/Add phase</span></b> menu item to
1413begin creation of the new phase for this garnet; enter a phase name in the
1414dialog box, we assume ‘<b style='mso-bidi-font-weight:normal'><span
1415style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1416mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
1417minor-latin'>garnet</span></b>’.</p>
1418
1419<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l0 level1 lfo4'><![if !supportLists]><span
1420style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>2.<span
1421style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>At
1422the bottom of the <b style='mso-bidi-font-weight:normal'><span
1423style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1424mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
1425minor-latin'>GSAS-II tree</span></b> find <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'>Phases</span></b> &amp; click the ’<b style='mso-bidi-font-weight:
1429normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1430minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;
1431mso-bidi-theme-font:minor-latin'>+</span></b>’ box to expand it. Then click on <b
1432style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1433mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
1434Calibri;mso-bidi-theme-font:minor-latin'>garnet</span></b> to select it; the <b
1435style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1436mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
1437Calibri;mso-bidi-theme-font:minor-latin'>Phase data for garnet</span></b>
1438window will appear and the <b style='mso-bidi-font-weight:normal'><span
1439style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1440mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
1441minor-latin;mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_23"
1442 o:spid="_x0000_i1045" type="#_x0000_t75" style='width:640.5pt;height:375pt;
1443 visibility:visible;mso-wrap-style:square'>
1444 <v:imagedata src="Neutron%20CW%20Powder%20Data_files/image002.png" o:title=""/>
1445</v:shape><![endif]--><![if !vml]><img width=854 height=500
1446src="Neutron%20CW%20Powder%20Data_files/image002.png" v:shapes="Picture_x0020_23"><![endif]></span></b></p>
1447
1448<p class=MsoListParagraphCxSpMiddle><b style='mso-bidi-font-weight:normal'><span
1449style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1450mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
1451minor-latin'>General</span></b> tab is visible.</p>
1452
1453<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l0 level1 lfo4'><![if !supportLists]><span
1454style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>3.<span
1455style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>The
1456<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1457mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
1458Calibri;mso-bidi-theme-font:minor-latin'>Phase type</span></b> is correctly set
1459to “<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1460mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
1461Calibri;mso-bidi-theme-font:minor-latin'>nuclear</span></b>”; other options
1462will become valid in the future. Enter the space group ‘<b style='mso-bidi-font-weight:
1463normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1464minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;
1465mso-bidi-theme-font:minor-latin'>I a 3 d</span></b>’ (spaces between axial
1466fields are required in GSAS-II) and press <b style='mso-bidi-font-weight:normal'><span
1467style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1468mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
1469minor-latin'>Enter</span></b>, the space group information window will appear</p>
1470
1471<p class=MsoListParagraphCxSpMiddle><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1472 id="Picture_x0020_24" o:spid="_x0000_i1044" type="#_x0000_t75" style='width:259.5pt;
1473 height:275.25pt;visibility:visible;mso-wrap-style:square'>
1474 <v:imagedata src="Neutron%20CW%20Powder%20Data_files/image003.png" o:title=""/>
1475</v:shape><![endif]--><![if !vml]><img width=346 height=367
1476src="Neutron%20CW%20Powder%20Data_files/image003.png" v:shapes="Picture_x0020_24"><![endif]></span></p>
1477
1478<p class=MsoListParagraphCxSpMiddle>Press <b style='mso-bidi-font-weight:normal'><span
1479style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1480mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
1481minor-latin'>OK</span></b> to exit. The <b style='mso-bidi-font-weight:normal'><span
1482style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1483mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
1484minor-latin'>General</span></b> tab display will change (principally changes in
1485lattice parameter display).</p>
1486
1487<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l0 level1 lfo4'><![if !supportLists]><span
1488style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>4.<span
1489style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Enter
1490the lattice parameter for garnet (a=<b style='mso-bidi-font-weight:normal'><span
1491style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1492mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
1493minor-latin'>12.19</span></b>) in the appropriate field and press <b
1494style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1495mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
1496Calibri;mso-bidi-theme-font:minor-latin'>Enter</span></b>. The display will
1497change again to show the cell volume.</p>
1498
1499<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l0 level1 lfo4'><![if !supportLists]><span
1500style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>5.<span
1501style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Click
1502on the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1503mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
1504Calibri;mso-bidi-theme-font:minor-latin'>Data</span></b> tab in the <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'>Phase data for garnet </span></b>window
1508and select <b style='mso-bidi-font-weight:normal'><span style='font-family:
1509"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
1510minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin'>Edit/Add
1511powder histograms</span></b> in the menu for this window. A <b
1512style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1513mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
1514Calibri;mso-bidi-theme-font:minor-latin'>Use data</span></b> window will appear
1515with only one choice <b style='mso-bidi-font-weight:normal'><span
1516style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1517mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
1518minor-latin'>PWDR <span class=SpellE>garnet.raw</span>: BANK 1</span></b>.
1519Select it and press <b style='mso-bidi-font-weight:normal'><span
1520style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1521mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
1522minor-latin'>OK</span></b>. The <b style='mso-bidi-font-weight:normal'><span
1523style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1524mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
1525minor-latin'>Data</span></b> tab will change<br>
1526<span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_27"
1527 o:spid="_x0000_i1043" type="#_x0000_t75" style='width:342.75pt;height:375pt;
1528 visibility:visible;mso-wrap-style:square'>
1529 <v:imagedata src="Neutron%20CW%20Powder%20Data_files/image004.png" o:title=""/>
1530</v:shape><![endif]--><![if !vml]><img width=457 height=500
1531src="Neutron%20CW%20Powder%20Data_files/image004.png" v:shapes="Picture_x0020_27"><![endif]></span></p>
1532
1533<p class=MsoListParagraphCxSpLast>This window is the home of parameters that
1534are both phase and data set dependent. These include phase fraction,
1535crystallite size, <span class=SpellE>mustrain</span> &amp; preferred
1536orientation.</p>
1537
1538<h2>Step 3. Insert the atoms</h2>
1539
1540<p class=MsoNormal>Click on the <b style='mso-bidi-font-weight:normal'><span
1541style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1542mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
1543minor-latin'>Atoms</span></b> tab; this is where you will insert the atoms for
1544the garnet structure. The 6 sets of atom coordinates are:</p>
1545
1546<table class=MsoTableGrid border=1 cellspacing=0 cellpadding=0
1547 style='margin-left:30.2pt;border-collapse:collapse;border:none;mso-border-alt:
1548 solid windowtext .5pt;mso-yfti-tbllook:1184;mso-padding-alt:0in 5.4pt 0in 5.4pt'>
1549 <tr style='mso-yfti-irow:0;mso-yfti-firstrow:yes'>
1550  <td width=107 valign=top style='width:80.6pt;border:solid windowtext 1.0pt;
1551  mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'>
1552  <p class=MsoListParagraphCxSpFirst align=center style='margin-left:0in;
1553  mso-add-space:auto;text-align:center'>TYPE</p>
1554  </td>
1555  <td width=120 valign=top style='width:1.25in;border:solid windowtext 1.0pt;
1556  border-left:none;mso-border-left-alt:solid windowtext .5pt;mso-border-alt:
1557  solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'>
1558  <p class=MsoListParagraphCxSpMiddle align=center style='margin-left:0in;
1559  mso-add-space:auto;text-align:center'>X</p>
1560  </td>
1561  <td width=126 valign=top style='width:94.5pt;border:solid windowtext 1.0pt;
1562  border-left:none;mso-border-left-alt:solid windowtext .5pt;mso-border-alt:
1563  solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'>
1564  <p class=MsoListParagraphCxSpMiddle align=center style='margin-left:0in;
1565  mso-add-space:auto;text-align:center'>Y</p>
1566  </td>
1567  <td width=114 valign=top style='width:85.5pt;border:solid windowtext 1.0pt;
1568  border-left:none;mso-border-left-alt:solid windowtext .5pt;mso-border-alt:
1569  solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'>
1570  <p class=MsoListParagraphCxSpLast align=center style='margin-left:0in;
1571  mso-add-space:auto;text-align:center'>Z</p>
1572  </td>
1573 </tr>
1574 <tr style='mso-yfti-irow:1'>
1575  <td width=107 valign=top style='width:80.6pt;border:solid windowtext 1.0pt;
1576  border-top:none;mso-border-top-alt:solid windowtext .5pt;mso-border-alt:solid windowtext .5pt;
1577  padding:0in 5.4pt 0in 5.4pt'>
1578  <p class=MsoListParagraphCxSpFirst align=center style='margin-left:0in;
1579  mso-add-space:auto;text-align:center'>Y</p>
1580  </td>
1581  <td width=120 valign=top style='width:1.25in;border-top:none;border-left:
1582  none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt;
1583  mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt;
1584  mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'>
1585  <p class=MsoListParagraphCxSpMiddle align=center style='margin-left:0in;
1586  mso-add-space:auto;text-align:center'>0.12500</p>
1587  </td>
1588  <td width=126 valign=top style='width:94.5pt;border-top:none;border-left:
1589  none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt;
1590  mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt;
1591  mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'>
1592  <p class=MsoListParagraphCxSpMiddle align=center style='margin-left:0in;
1593  mso-add-space:auto;text-align:center'>0. 00000</p>
1594  </td>
1595  <td width=114 valign=top style='width:85.5pt;border-top:none;border-left:
1596  none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt;
1597  mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt;
1598  mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'>
1599  <p class=MsoListParagraphCxSpLast align=center style='margin-left:0in;
1600  mso-add-space:auto;text-align:center'>0. 25000</p>
1601  </td>
1602 </tr>
1603 <tr style='mso-yfti-irow:2'>
1604  <td width=107 valign=top style='width:80.6pt;border:solid windowtext 1.0pt;
1605  border-top:none;mso-border-top-alt:solid windowtext .5pt;mso-border-alt:solid windowtext .5pt;
1606  padding:0in 5.4pt 0in 5.4pt'>
1607  <p class=MsoListParagraphCxSpFirst align=center style='margin-left:0in;
1608  mso-add-space:auto;text-align:center'>FE</p>
1609  </td>
1610  <td width=120 valign=top style='width:1.25in;border-top:none;border-left:
1611  none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt;
1612  mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt;
1613  mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'>
1614  <p class=MsoListParagraphCxSpMiddle align=center style='margin-left:0in;
1615  mso-add-space:auto;text-align:center'>0.00000</p>
1616  </td>
1617  <td width=126 valign=top style='width:94.5pt;border-top:none;border-left:
1618  none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt;
1619  mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt;
1620  mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'>
1621  <p class=MsoListParagraphCxSpMiddle align=center style='margin-left:0in;
1622  mso-add-space:auto;text-align:center'>0.00000</p>
1623  </td>
1624  <td width=114 valign=top style='width:85.5pt;border-top:none;border-left:
1625  none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt;
1626  mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt;
1627  mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'>
1628  <p class=MsoListParagraphCxSpLast align=center style='margin-left:0in;
1629  mso-add-space:auto;text-align:center'>0.00000</p>
1630  </td>
1631 </tr>
1632 <tr style='mso-yfti-irow:3'>
1633  <td width=107 valign=top style='width:80.6pt;border:solid windowtext 1.0pt;
1634  border-top:none;mso-border-top-alt:solid windowtext .5pt;mso-border-alt:solid windowtext .5pt;
1635  padding:0in 5.4pt 0in 5.4pt'>
1636  <p class=MsoListParagraphCxSpFirst align=center style='margin-left:0in;
1637  mso-add-space:auto;text-align:center'>AL</p>
1638  </td>
1639  <td width=120 valign=top style='width:1.25in;border-top:none;border-left:
1640  none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt;
1641  mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt;
1642  mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'>
1643  <p class=MsoListParagraphCxSpMiddle align=center style='margin-left:0in;
1644  mso-add-space:auto;text-align:center'>0.00000</p>
1645  </td>
1646  <td width=126 valign=top style='width:94.5pt;border-top:none;border-left:
1647  none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt;
1648  mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt;
1649  mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'>
1650  <p class=MsoListParagraphCxSpMiddle align=center style='margin-left:0in;
1651  mso-add-space:auto;text-align:center'>0.00000</p>
1652  </td>
1653  <td width=114 valign=top style='width:85.5pt;border-top:none;border-left:
1654  none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt;
1655  mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt;
1656  mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'>
1657  <p class=MsoListParagraphCxSpLast align=center style='margin-left:0in;
1658  mso-add-space:auto;text-align:center'>0.00000</p>
1659  </td>
1660 </tr>
1661 <tr style='mso-yfti-irow:4'>
1662  <td width=107 valign=top style='width:80.6pt;border:solid windowtext 1.0pt;
1663  border-top:none;mso-border-top-alt:solid windowtext .5pt;mso-border-alt:solid windowtext .5pt;
1664  padding:0in 5.4pt 0in 5.4pt'>
1665  <p class=MsoListParagraphCxSpFirst align=center style='margin-left:0in;
1666  mso-add-space:auto;text-align:center'>AL</p>
1667  </td>
1668  <td width=120 valign=top style='width:1.25in;border-top:none;border-left:
1669  none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt;
1670  mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt;
1671  mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'>
1672  <p class=MsoListParagraphCxSpMiddle align=center style='margin-left:0in;
1673  mso-add-space:auto;text-align:center'>0.37500</p>
1674  </td>
1675  <td width=126 valign=top style='width:94.5pt;border-top:none;border-left:
1676  none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt;
1677  mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt;
1678  mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'>
1679  <p class=MsoListParagraphCxSpMiddle align=center style='margin-left:0in;
1680  mso-add-space:auto;text-align:center'>0.00000</p>
1681  </td>
1682  <td width=114 valign=top style='width:85.5pt;border-top:none;border-left:
1683  none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt;
1684  mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt;
1685  mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'>
1686  <p class=MsoListParagraphCxSpLast align=center style='margin-left:0in;
1687  mso-add-space:auto;text-align:center'>0.25000</p>
1688  </td>
1689 </tr>
1690 <tr style='mso-yfti-irow:5'>
1691  <td width=107 valign=top style='width:80.6pt;border:solid windowtext 1.0pt;
1692  border-top:none;mso-border-top-alt:solid windowtext .5pt;mso-border-alt:solid windowtext .5pt;
1693  padding:0in 5.4pt 0in 5.4pt'>
1694  <p class=MsoListParagraphCxSpFirst align=center style='margin-left:0in;
1695  mso-add-space:auto;text-align:center'>FE</p>
1696  </td>
1697  <td width=120 valign=top style='width:1.25in;border-top:none;border-left:
1698  none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt;
1699  mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt;
1700  mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'>
1701  <p class=MsoListParagraphCxSpMiddle align=center style='margin-left:0in;
1702  mso-add-space:auto;text-align:center'>0.37500</p>
1703  </td>
1704  <td width=126 valign=top style='width:94.5pt;border-top:none;border-left:
1705  none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt;
1706  mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt;
1707  mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'>
1708  <p class=MsoListParagraphCxSpMiddle align=center style='margin-left:0in;
1709  mso-add-space:auto;text-align:center'>0.00000</p>
1710  </td>
1711  <td width=114 valign=top style='width:85.5pt;border-top:none;border-left:
1712  none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt;
1713  mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt;
1714  mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'>
1715  <p class=MsoListParagraphCxSpLast align=center style='margin-left:0in;
1716  mso-add-space:auto;text-align:center'>0.25000</p>
1717  </td>
1718 </tr>
1719 <tr style='mso-yfti-irow:6;mso-yfti-lastrow:yes'>
1720  <td width=107 valign=top style='width:80.6pt;border:solid windowtext 1.0pt;
1721  border-top:none;mso-border-top-alt:solid windowtext .5pt;mso-border-alt:solid windowtext .5pt;
1722  padding:0in 5.4pt 0in 5.4pt'>
1723  <p class=MsoListParagraphCxSpFirst align=center style='margin-left:0in;
1724  mso-add-space:auto;text-align:center'>O</p>
1725  </td>
1726  <td width=120 valign=top style='width:1.25in;border-top:none;border-left:
1727  none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt;
1728  mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt;
1729  mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'>
1730  <p class=MsoListParagraphCxSpMiddle align=center style='margin-left:0in;
1731  mso-add-space:auto;text-align:center'>-0.03000</p>
1732  </td>
1733  <td width=126 valign=top style='width:94.5pt;border-top:none;border-left:
1734  none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt;
1735  mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt;
1736  mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'>
1737  <p class=MsoListParagraphCxSpMiddle align=center style='margin-left:0in;
1738  mso-add-space:auto;text-align:center'>0.05000</p>
1739  </td>
1740  <td width=114 valign=top style='width:85.5pt;border-top:none;border-left:
1741  none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt;
1742  mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt;
1743  mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'>
1744  <p class=MsoListParagraphCxSpLast align=center style='margin-left:0in;
1745  mso-add-space:auto;text-align:center'>0.15000</p>
1746  </td>
1747 </tr>
1748</table>
1749
1750<p class=MsoNormal>To begin use the <b style='mso-bidi-font-weight:normal'><span
1751style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1752mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
1753minor-latin'>Edit/Append atom</span></b> in the menu on the <b
1754style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1755mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
1756Calibri;mso-bidi-theme-font:minor-latin'>Atoms</span></b> tab 6 times to create
1757the default set of atom places in the table; the table will look like</p>
1758
1759<p class=MsoNormal style='text-indent:.5in'><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1760 id="Picture_x0020_6" o:spid="_x0000_i1042" type="#_x0000_t75" style='width:525pt;
1761 height:195pt;visibility:visible;mso-wrap-style:square'>
1762 <v:imagedata src="Neutron%20CW%20Powder%20Data_files/image005.png" o:title=""/>
1763</v:shape><![endif]--><![if !vml]><img width=700 height=260
1764src="Neutron%20CW%20Powder%20Data_files/image005.png" v:shapes="Picture_x0020_6"><![endif]></span></p>
1765
1766<p class=MsoNormal>Then for each atom to be inserted, double click on the “<b
1767style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1768mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
1769Calibri;mso-bidi-theme-font:minor-latin'>H</span></b>” in the <b
1770style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1771mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
1772Calibri;mso-bidi-theme-font:minor-latin'>Type</span></b> column; a Periodic
1773Table will appear</p>
1774
1775<p class=MsoNormal style='text-indent:.5in'><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1776 id="_x0000_i1041" type="#_x0000_t75" style='width:582pt;height:208.5pt;
1777 visibility:visible;mso-wrap-style:square'>
1778 <v:imagedata src="Neutron%20CW%20Powder%20Data_files/image006.png" o:title=""/>
1779</v:shape><![endif]--><![if !vml]><img width=776 height=278
1780src="Neutron%20CW%20Powder%20Data_files/image006.png" v:shapes="_x0000_i1041"><![endif]></span></p>
1781
1782<p class=MsoNormal>Each element has a small pull down selection for the
1783possible valences (usually choose the “zero” one). Select “<b style='mso-bidi-font-weight:
1784normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1785minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;
1786mso-bidi-theme-font:minor-latin'>Y</span></b>”, the Table will vanish and the <b
1787style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1788mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
1789Calibri;mso-bidi-theme-font:minor-latin'>Name</span></b> and <b
1790style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1791mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
1792Calibri;mso-bidi-theme-font:minor-latin'>Type</span></b> for that atom will
1793change. Then enter the values for <b style='mso-bidi-font-weight:normal'><span
1794style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1795mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
1796minor-latin'>x</span></b>, <b style='mso-bidi-font-weight:normal'><span
1797style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1798mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
1799minor-latin'>y</span></b> and <b style='mso-bidi-font-weight:normal'><span
1800style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1801mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
1802minor-latin'>z</span></b>; you can use Tab to move to the next one. You may use
1803fractions for the atom coordinates (e.g. 1/4, 3/8). Do this for each atom in
1804the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1805mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
1806Calibri;mso-bidi-theme-font:minor-latin'>Atoms</span></b> table. You can leave
1807both <span class=SpellE><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'>frac</span></b></span> and <span class=SpellE><b style='mso-bidi-font-weight:
1811normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1812minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;
1813mso-bidi-theme-font:minor-latin'>Uiso</span></b></span> at the default values.
1814Your result should look like</p>
1815
1816<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1817 id="Picture_x0020_7" o:spid="_x0000_i1040" type="#_x0000_t75" style='width:525pt;
1818 height:225pt;visibility:visible;mso-wrap-style:square'>
1819 <v:imagedata src="Neutron%20CW%20Powder%20Data_files/image007.png" o:title=""/>
1820</v:shape><![endif]--><![if !vml]><img width=700 height=300
1821src="Neutron%20CW%20Powder%20Data_files/image007.png" v:shapes="Picture_x0020_7"><![endif]></span><br
1822clear=all>
1823You can now do your first Rietveld refinement on this problem. To do this, do <b
1824style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1825mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
1826Calibri;mso-bidi-theme-font:minor-latin'>Calculate/Refine</span></b> in the <b
1827style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1828mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
1829Calibri;mso-bidi-theme-font:minor-latin'>GSAS-II data tree</span></b> menu; a
1830file dialog will ask you for a name for this project; you can change the
1831directory if you wish. We assume the name “<b style='mso-bidi-font-weight:normal'><span
1832style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1833mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
1834minor-latin'>YAG</span></b>”; the current project will be saved as <span
1835class=SpellE><b style='mso-bidi-font-weight:normal'><span style='font-family:
1836"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
1837minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin'>YAG.gpx</span></b></span>
1838and the first backup file (<b style='mso-bidi-font-weight:normal'><span
1839style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1840mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
1841minor-latin'>YAG.bak0.gpx</span></b>) will also be created and then the
1842Rietveld refinement will be performed. By default, only the histogram scale
1843factor (found under <b style='mso-bidi-font-weight:normal'><span
1844style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1845mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
1846minor-latin'>Sample Parameters</span></b> for <b style='mso-bidi-font-weight:
1847normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1848minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;
1849mso-bidi-theme-font:minor-latin'>PWDR <span class=SpellE>garnet.raw</span>:
1850BANK1</span></b> in the <b style='mso-bidi-font-weight:normal'><span
1851style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1852mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
1853minor-latin'>GSAS-II data tree</span></b>) and 3 background coefficients are
1854refined. The resulting powder pattern</p>
1855
1856<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1857 id="Picture_x0020_30" o:spid="_x0000_i1039" type="#_x0000_t75" style='width:525pt;
1858 height:375.75pt;visibility:visible;mso-wrap-style:square'>
1859 <v:imagedata src="Neutron%20CW%20Powder%20Data_files/image008.png" o:title=""/>
1860</v:shape><![endif]--><![if !vml]><img width=700 height=501
1861src="Neutron%20CW%20Powder%20Data_files/image008.png" v:shapes="Picture_x0020_30"><![endif]></span></p>
1862
1863<p class=MsoNormal><span class=GramE>shows</span> a pretty poor fit (<span
1864class=SpellE>Rwp</span> ~33%) and details can be found in the <span
1865class=SpellE><b style='mso-bidi-font-weight:normal'><span style='font-family:
1866"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
1867minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin'>YAG.lst</span></b></span>
1868file. What appears to be in error includes some structural features (I’d first
1869suspect site fractions for the Fe/Al sites) and something about the peak
1870positions (lattice parameter). We can introduce all these parameters now.</p>
1871
1872<p class=MsoListParagraphCxSpFirst style='text-indent:-.25in;mso-list:l2 level1 lfo6'><![if !supportLists]><span
1873style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span
1874style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Go
1875to <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1876mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
1877Calibri;mso-bidi-theme-font:minor-latin'>Phases/garnet</span></b> and check <b
1878style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1879mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
1880Calibri;mso-bidi-theme-font:minor-latin'>Refine unit cell</span></b> in the <b
1881style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1882mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
1883Calibri;mso-bidi-theme-font:minor-latin'>General</span></b> tab.</p>
1884
1885<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l2 level1 lfo6'><![if !supportLists]><span
1886style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>2.<span
1887style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Next
1888go to <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1889mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
1890Calibri;mso-bidi-theme-font:minor-latin'>Constraints</span></b> in the main “<b
1891style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1892mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
1893Calibri;mso-bidi-theme-font:minor-latin'>Saving project as</span></b>” list in
1894the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1895mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
1896Calibri;mso-bidi-theme-font:minor-latin'>GSAS-II data tree</span></b>. You will
1897see an empty window with 3 tabs; <b style='mso-bidi-font-weight:normal'><span
1898style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1899mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
1900minor-latin'>Phase constraints</span></b> is the one you want. Select <b
1901style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1902mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
1903Calibri;mso-bidi-theme-font:minor-latin'>Edit/Add equivalence</span></b> from
1904the menu. You will see the following new window</p>
1905
1906<p class=MsoListParagraphCxSpMiddle><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1907 id="Picture_x0020_31" o:spid="_x0000_i1038" type="#_x0000_t75" style='width:468.75pt;
1908 height:300pt;visibility:visible;mso-wrap-style:square'>
1909 <v:imagedata src="Neutron%20CW%20Powder%20Data_files/image009.png" o:title=""/>
1910</v:shape><![endif]--><![if !vml]><img width=625 height=400
1911src="Neutron%20CW%20Powder%20Data_files/image009.png" v:shapes="Picture_x0020_31"><![endif]></span></p>
1912
1913<p class=MsoListParagraphCxSpMiddle><span class=GramE>select</span> <b
1914style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1915mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
1916Calibri;mso-bidi-theme-font:minor-latin'>0::AUiso:1 for Fe(2)…</span></b> and
1917press <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1918mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
1919Calibri;mso-bidi-theme-font:minor-latin'>OK</span></b>; a new window will
1920appear</p>
1921
1922<p class=MsoListParagraphCxSpMiddle><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1923 id="Picture_x0020_32" o:spid="_x0000_i1037" type="#_x0000_t75" style='width:468.75pt;
1924 height:300pt;visibility:visible;mso-wrap-style:square'>
1925 <v:imagedata src="Neutron%20CW%20Powder%20Data_files/image010.png" o:title=""/>
1926</v:shape><![endif]--><![if !vml]><img width=625 height=400
1927src="Neutron%20CW%20Powder%20Data_files/image010.png" v:shapes="Picture_x0020_32"><![endif]></span></p>
1928
1929<p class=MsoListParagraphCxSpMiddle><span class=GramE>select</span> <b
1930style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1931mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
1932Calibri;mso-bidi-theme-font:minor-latin'>0::AUiso:2 for Al(3)</span></b> and
1933press <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1934mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
1935Calibri;mso-bidi-theme-font:minor-latin'>OK</span></b>. That will form the first
1936equivalence you need between the Fe and Al atoms that occupy the atom site at 0<span
1937class=GramE>,0,0</span> in the cell. This shows up in the <b style='mso-bidi-font-weight:
1938normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1939minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;
1940mso-bidi-theme-font:minor-latin'>Constraints</span></b> window.</p>
1941
1942<p class=MsoListParagraphCxSpMiddle><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1943 id="Picture_x0020_34" o:spid="_x0000_i1036" type="#_x0000_t75" style='width:262.5pt;
1944 height:181.5pt;visibility:visible;mso-wrap-style:square'>
1945 <v:imagedata src="Neutron%20CW%20Powder%20Data_files/image011.png" o:title=""/>
1946</v:shape><![endif]--><![if !vml]><img width=350 height=242
1947src="Neutron%20CW%20Powder%20Data_files/image011.png" v:shapes="Picture_x0020_34"><![endif]></span></p>
1948
1949<p class=MsoListParagraphCxSpMiddle>Now do the same for the atoms <b
1950style='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'>0::AUiso:3 for Al(4)</span></b> and <b
1953style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1954mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
1955Calibri;mso-bidi-theme-font:minor-latin'>0::AUiso:4 for Fe(5)</span></b> to
1956make that pair of atoms have the same <span class=SpellE>Uiso</span>.</p>
1957
1958<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l2 level1 lfo6'><![if !supportLists]><span
1959style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>3.<span
1960style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Next
1961select <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1962mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
1963Calibri;mso-bidi-theme-font:minor-latin'>Edit/Add constraint</span></b> from
1964the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1965mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
1966Calibri;mso-bidi-theme-font:minor-latin'>Phase Constraints</span></b> tab. A
1967now familiar window will appear; select <b style='mso-bidi-font-weight:normal'><span
1968style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1969mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
1970minor-latin'>0:<span class=GramE>:Afrac:1</span> for Fe(2)</span></b> and press
1971OK. Again you will see the same second window; select <b style='mso-bidi-font-weight:
1972normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1973minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;
1974mso-bidi-theme-font:minor-latin'>0:<span class=GramE>:Afrac:2</span> for Al(3)</span></b>
1975and press <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1976mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
1977Calibri;mso-bidi-theme-font:minor-latin'>OK</span></b>. Do the same thing for <b
1978style='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'>0::Afrac:3 for Al(4)</span></b> – you
1981may have to scroll down the list to see this – and <b style='mso-bidi-font-weight:
1982normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1983minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;
1984mso-bidi-theme-font:minor-latin'>0::Afrac:4 for Fe(5)</span></b>. When done the
1985<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1986mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
1987Calibri;mso-bidi-theme-font:minor-latin'>Constraints</span></b> window should
1988look like</p>
1989
1990<p class=MsoListParagraphCxSpMiddle><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1991 id="Picture_x0020_35" o:spid="_x0000_i1035" type="#_x0000_t75" style='width:311.25pt;
1992 height:251.25pt;visibility:visible;mso-wrap-style:square'>
1993 <v:imagedata src="Neutron%20CW%20Powder%20Data_files/image012.png" o:title=""/>
1994</v:shape><![endif]--><![if !vml]><img width=415 height=335
1995src="Neutron%20CW%20Powder%20Data_files/image012.png" v:shapes="Picture_x0020_35"><![endif]></span></p>
1996
1997<p class=MsoListParagraphCxSpMiddle>This process set the
1998equivalences/constraints for the two Fe/Al sites in the garnet so that refinement
1999of <span class=SpellE><b style='mso-bidi-font-weight:normal'><span
2000style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2001mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
2002minor-latin'>frac</span></b></span> and <span class=SpellE><b style='mso-bidi-font-weight:
2003normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2004minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;
2005mso-bidi-theme-font:minor-latin'>Uiso</span></b></span> will succeed. GSAS-II
2006constraints will correct the site fractions and <span class=SpellE>Uiso</span>
2007values so that they conform to the constraints as written. You need not be
2008concerned about their starting values beforehand. Also note the way each
2009parameter was named; the general form is <b style='mso-bidi-font-weight:normal'><span
2010style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2011mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
2012minor-latin'>p<span class=GramE>:h:name:num</span></span></b> where <b
2013style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2014mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
2015Calibri;mso-bidi-theme-font:minor-latin'>p</span></b> is a phase number, <b
2016style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2017mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
2018Calibri;mso-bidi-theme-font:minor-latin'>h</span></b> is a histogram number, <b
2019style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2020mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
2021Calibri;mso-bidi-theme-font:minor-latin'>name</span></b> is the parameter name
2022and <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'>num</span></b></span> is an optional number (e.g. an atom number).</p>
2026
2027<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l2 level1 lfo6'><![if !supportLists]><span
2028style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>4.<span
2029style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Go
2030to the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2031mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
2032Calibri;mso-bidi-theme-font:minor-latin'>Phases/garnet</span></b> item in the <b
2033style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2034mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
2035Calibri;mso-bidi-theme-font:minor-latin'>GSAS-II data tree</span></b> and
2036select the <b style='mso-bidi-font-weight:normal'><span style='font-family:
2037"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
2038minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin'>Atoms</span></b>
2039tab. Note the <span class=SpellE><b style='mso-bidi-font-weight:normal'><span
2040style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2041mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
2042minor-latin'>frac</span></b></span> values are unchanged from what you
2043originally entered. Don’t worry, they will be corrected in the next refinement.
2044We now have to set the refinement of <span class=SpellE><b style='mso-bidi-font-weight:
2045normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2046minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;
2047mso-bidi-theme-font:minor-latin'>frac</span></b></span> for the Fe/Al sites.
2048There are many ways to do this, we will show you one method now. Select row <b
2049style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2050mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
2051Calibri;mso-bidi-theme-font:minor-latin'>1</span></b> for Fe(2) and then
2052holding the Ctrl key down select rows <b style='mso-bidi-font-weight:normal'><span
2053style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2054mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
2055minor-latin'>2-4</span></b>; they will appear all blue or gray. Next select <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'>Edit/Set atom refinement flags</span></b>
2059from the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2060mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
2061Calibri;mso-bidi-theme-font:minor-latin'>Atoms</span></b> menu; a new window
2062will appear</p>
2063
2064<p class=MsoListParagraphCxSpMiddle><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2065 id="Picture_x0020_15" o:spid="_x0000_i1034" type="#_x0000_t75" style='width:259.5pt;
2066 height:252pt;visibility:visible;mso-wrap-style:square'>
2067 <v:imagedata src="Neutron%20CW%20Powder%20Data_files/image013.png" o:title=""/>
2068</v:shape><![endif]--><![if !vml]><img width=346 height=336
2069src="Neutron%20CW%20Powder%20Data_files/image013.png" v:shapes="Picture_x0020_15"><![endif]></span><span
2070style='mso-spacerun:yes'> </span></p>
2071
2072<p class=MsoListParagraphCxSpMiddle>For now select <b style='mso-bidi-font-weight:
2073normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2074minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;
2075mso-bidi-theme-font:minor-latin'>F – site fraction</span></b>. You could select
2076all three, GSAS-II would refine <span class=SpellE><b style='mso-bidi-font-weight:
2077normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2078minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;
2079mso-bidi-theme-font:minor-latin'>frac</span></b></span> &amp; <span
2080class=SpellE><b style='mso-bidi-font-weight:normal'><span style='font-family:
2081"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
2082minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin'>Uiso</span></b></span>
2083but not the coordinates as they are fixed as special positions in this case.
2084The <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2085mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
2086Calibri;mso-bidi-theme-font:minor-latin'>Atom</span></b> window will have an <b
2087style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2088mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
2089Calibri;mso-bidi-theme-font:minor-latin'>F</span></b> in the refine column each
2090of these atoms.</p>
2091
2092<p class=MsoListParagraphCxSpLast><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2093 id="Picture_x0020_36" o:spid="_x0000_i1033" type="#_x0000_t75" style='width:525pt;
2094 height:225pt;visibility:visible;mso-wrap-style:square'>
2095 <v:imagedata src="Neutron%20CW%20Powder%20Data_files/image014.png" o:title=""/>
2096</v:shape><![endif]--><![if !vml]><img width=700 height=300
2097src="Neutron%20CW%20Powder%20Data_files/image014.png" v:shapes="Picture_x0020_36"><![endif]></span><span
2098style='mso-spacerun:yes'> </span></p>
2099
2100<p class=MsoNormal>You are now ready for your second Rietveld refinement;
2101select <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2102mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
2103Calibri;mso-bidi-theme-font:minor-latin'>Calculate/Refine</span></b> (twice)
2104from the GSAS-II data tree window. There is now a much better fit with <span
2105class=SpellE>Rwp</span> ~12% and a powder pattern that looks like</p>
2106
2107<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2108 id="Picture_x0020_29" o:spid="_x0000_i1032" type="#_x0000_t75" style='width:525pt;
2109 height:450pt;visibility:visible;mso-wrap-style:square'>
2110 <v:imagedata src="Neutron%20CW%20Powder%20Data_files/image015.png" o:title=""/>
2111</v:shape><![endif]--><![if !vml]><img width=700 height=600
2112src="Neutron%20CW%20Powder%20Data_files/image015.png" v:shapes="Picture_x0020_29"><![endif]><!--[if gte vml 1]><v:shape
2113 id="Picture_x0020_37" o:spid="_x0000_i1031" type="#_x0000_t75" style='width:525pt;
2114 height:401.25pt;visibility:visible;mso-wrap-style:square'>
2115 <v:imagedata src="Neutron%20CW%20Powder%20Data_files/image016.png" o:title=""/>
2116</v:shape><![endif]--><![if !vml]><img width=700 height=535
2117src="Neutron%20CW%20Powder%20Data_files/image016.png" v:shapes="Picture_x0020_37"><![endif]></span></p>
2118
2119<p class=MsoNormal>There appears to be some differences in peak intensities and
2120an interesting offset at the low end of the pattern. Let us add the remaining
2121atom parameters (<span class=SpellE>Uiso</span> for each and the <span
2122class=GramE>O(</span>xyz) parameters. Go to <b style='mso-bidi-font-weight:
2123normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2124minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;
2125mso-bidi-theme-font:minor-latin'>Phases/garnet</span></b> and select the <b
2126style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2127mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
2128Calibri;mso-bidi-theme-font:minor-latin'>Atoms</span></b> tab.</p>
2129
2130<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2131 id="Picture_x0020_38" o:spid="_x0000_i1030" type="#_x0000_t75" style='width:525pt;
2132 height:225pt;visibility:visible;mso-wrap-style:square'>
2133 <v:imagedata src="Neutron%20CW%20Powder%20Data_files/image017.png" o:title=""/>
2134</v:shape><![endif]--><![if !vml]><img width=700 height=300
2135src="Neutron%20CW%20Powder%20Data_files/image017.png" v:shapes="Picture_x0020_38"><![endif]></span></p>
2136
2137<p class=MsoNormal>Notice that the <span class=SpellE><b style='mso-bidi-font-weight:
2138normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2139minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;
2140mso-bidi-theme-font:minor-latin'>frac</span></b></span> values for the Fe/Al
2141atoms now conform to the constraints. For each atom in turn, double click on
2142the refine box. A pull down list will appear, select <b style='mso-bidi-font-weight:
2143normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2144minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;
2145mso-bidi-theme-font:minor-latin'>U</span></b> for the Y atom, <b
2146style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2147mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
2148Calibri;mso-bidi-theme-font:minor-latin'>FU</span></b> for Fe/Al atoms and <b
2149style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2150mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
2151Calibri;mso-bidi-theme-font:minor-latin'>XU</span></b> for the O atom. Your
2152list should look like</p>
2153
2154<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2155 id="Picture_x0020_39" o:spid="_x0000_i1029" type="#_x0000_t75" style='width:525pt;
2156 height:225pt;visibility:visible;mso-wrap-style:square'>
2157 <v:imagedata src="Neutron%20CW%20Powder%20Data_files/image018.png" o:title=""/>
2158</v:shape><![endif]--><![if !vml]><img width=700 height=300
2159src="Neutron%20CW%20Powder%20Data_files/image018.png" v:shapes="Picture_x0020_39"><![endif]></span></p>
2160
2161<p class=MsoNormal><span class=GramE>when</span> done. Now you can do your
2162third Rietveld refinement; select <b style='mso-bidi-font-weight:normal'><span
2163style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2164mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
2165minor-latin'>Calculate/Refine</span></b>. The resulting fit is</p>
2166
2167<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2168 id="Picture_x0020_40" o:spid="_x0000_i1028" type="#_x0000_t75" style='width:525pt;
2169 height:401.25pt;visibility:visible;mso-wrap-style:square'>
2170 <v:imagedata src="Neutron%20CW%20Powder%20Data_files/image019.png" o:title=""/>
2171</v:shape><![endif]--><![if !vml]><img width=700 height=535
2172src="Neutron%20CW%20Powder%20Data_files/image019.png" v:shapes="Picture_x0020_40"><![endif]></span></p>
2173
2174<p class=MsoNormal><span class=GramE>with</span> <span class=SpellE>Rwp</span> ~10%.
2175There is still an apparent peak offset at the ends of the pattern and perhaps
2176some misfit of the peak widths.</p>
2177
2178<p class=MsoNormal>The latter are determined by the U, V &amp; W parameters
2179found in the <b style='mso-bidi-font-weight:normal'><span style='font-family:
2180"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
2181minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin'>PWDR <span
2182class=SpellE>garnet.raw</span>: BANK1/Instrument Parameters</span></b> window.
2183Go there and select their <b style='mso-bidi-font-weight:normal'><span
2184style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2185mso-hansi-theme-font:minor-latin'>Refine?</span></b> <span class=GramE>flags</span>.
2186Next go to <b style='mso-bidi-font-weight:normal'><span style='font-family:
2187"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
2188minor-latin'>Sample Parameters</span></b>.</p>
2189
2190<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2191 id="Picture_x0020_41" o:spid="_x0000_i1027" type="#_x0000_t75" style='width:234pt;
2192 height:382.5pt;visibility:visible;mso-wrap-style:square'>
2193 <v:imagedata src="Neutron%20CW%20Powder%20Data_files/image020.png" o:title=""/>
2194</v:shape><![endif]--><![if !vml]><img width=312 height=510
2195src="Neutron%20CW%20Powder%20Data_files/image020.png" v:shapes="Picture_x0020_41"><![endif]></span></p>
2196
2197<p class=MsoNormal>Notice that the Histogram scale factor is already being
2198refined. Now you will want to refine both <b style='mso-bidi-font-weight:normal'><span
2199style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2200mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
2201minor-latin'>Sample X displacement</span></b> and <b style='mso-bidi-font-weight:
2202normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2203minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;
2204mso-bidi-theme-font:minor-latin'>Sample Y displacement</span></b>. The values
2205will be in <span style='font-family:Symbol'>m</span>m if the <b
2206style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2207mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
2208Calibri;mso-bidi-theme-font:minor-latin'>Goniometer radius</span></b> is correct;
2209enter 650 for that value. Now you can do another Rietveld refinement; the fit</p>
2210
2211<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2212 id="Picture_x0020_42" o:spid="_x0000_i1026" type="#_x0000_t75" style='width:525pt;
2213 height:401.25pt;visibility:visible;mso-wrap-style:square'>
2214 <v:imagedata src="Neutron%20CW%20Powder%20Data_files/image021.png" o:title=""/>
2215</v:shape><![endif]--><![if !vml]><img width=700 height=535
2216src="Neutron%20CW%20Powder%20Data_files/image021.png" v:shapes="Picture_x0020_42"><![endif]></span></p>
2217
2218<p class=MsoNormal><span class=GramE>is</span> nearly perfect! <span
2219class=SpellE>Rwp</span> = 5.18%. You can look at the <span class=SpellE><b
2220style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2221mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
2222Calibri;mso-bidi-theme-font:minor-latin'>YAG.lst</span></b></span> output file
2223for all the parameters and their respective <span class=SpellE>esds</span>.
2224I’ve pasted some of my results in below for you to compare.</p>
2225
2226<p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'>Refinement
2227results:<o:p></o:p></span></p>
2228
2229<p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'>---------------------------------------------------------------------------------------------------------------------------------------<o:p></o:p></span></p>
2230
2231<p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'><span
2232style='mso-spacerun:yes'> </span>Number of function calls: <span class=GramE>7<span
2233style='mso-spacerun:yes'>  </span>Number</span> of observations:<span
2234style='mso-spacerun:yes'>  </span>2677<span style='mso-spacerun:yes'> 
2235</span>Number of parameters:<span style='mso-spacerun:yes'>  </span>20<o:p></o:p></span></p>
2236
2237<p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'><span
2238style='mso-spacerun:yes'> </span>Refinement time =<span
2239style='mso-spacerun:yes'>    </span>3.448s,<span style='mso-spacerun:yes'>   
2240</span>0.862s/cycle, for 4 cycles<o:p></o:p></span></p>
2241
2242<p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'><span
2243style='mso-spacerun:yes'> </span><span class=SpellE><span class=GramE>wR</span></span>
2244=<span style='mso-spacerun:yes'>    </span>5.18%, chi**2 =<span
2245style='mso-spacerun:yes'>      </span>10072.9, reduced chi**2 =<span
2246style='mso-spacerun:yes'>   </span>3.79<o:p></o:p></span></p>
2247
2248<p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'>----------------------------------------------------------------------------------------------------------------------------------<o:p></o:p></span></p>
2249
2250<p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'>Variables
2251generated by constraints<o:p></o:p></span></p>
2252
2253<p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'><o:p>&nbsp;</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>name<span style='mso-spacerun:yes'> 
2257</span>:<span style='mso-spacerun:yes'>     </span>0::AUiso:1<span
2258style='mso-spacerun:yes'>     </span>0::AUiso:3<span
2259style='mso-spacerun:yes'>          </span>0::A0<span
2260style='mso-spacerun:yes'>      </span>::constr0<span
2261style='mso-spacerun:yes'>      </span>::constr1<o:p></o:p></span></p>
2262
2263<p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'><span
2264style='mso-spacerun:yes'> </span><span class=GramE>value :</span><span
2265style='mso-spacerun:yes'>         </span>0.0035<span
2266style='mso-spacerun:yes'>        </span>-0.0004<span
2267style='mso-spacerun:yes'>         </span>0.0067<span
2268style='mso-spacerun:yes'>        </span>-0.1083<span
2269style='mso-spacerun:yes'>        </span>-0.2843<o:p></o:p></span></p>
2270
2271<p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'><span
2272style='mso-spacerun:yes'> </span><span class=GramE>sig</span><span
2273style='mso-spacerun:yes'>   </span>:<span style='mso-spacerun:yes'>        
2274</span>0.0006<span style='mso-spacerun:yes'>         </span>0.0007<span
2275style='mso-spacerun:yes'>         </span>0.0000<span
2276style='mso-spacerun:yes'>         </span>0.0127<span
2277style='mso-spacerun:yes'>         </span>0.0104<o:p></o:p></span></p>
2278
2279<p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'><o:p>&nbsp;</o:p></span></p>
2280
2281<p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'><span
2282style='mso-spacerun:yes'> </span>Phases:<o:p></o:p></span></p>
2283
2284<p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'><span
2285style='mso-spacerun:yes'> </span>Result for phase:<span
2286style='mso-spacerun:yes'>  </span>garnet<o:p></o:p></span></p>
2287
2288<p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'><span
2289style='mso-spacerun:yes'> </span>Reciprocal metric tensor: <o:p></o:p></span></p>
2290
2291<p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'><span
2292style='mso-spacerun:yes'>  </span><span class=GramE>names :</span><span
2293style='mso-spacerun:yes'>            </span>A11<span
2294style='mso-spacerun:yes'>            </span>A22<span
2295style='mso-spacerun:yes'>            </span>A33<span
2296style='mso-spacerun:yes'>            </span>A12<span
2297style='mso-spacerun:yes'>            </span>A13<span
2298style='mso-spacerun:yes'>            </span>A23<o:p></o:p></span></p>
2299
2300<p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'><span
2301style='mso-spacerun:yes'>  </span><span class=GramE>values</span>:<span
2302style='mso-spacerun:yes'>    </span>0.006738782<span
2303style='mso-spacerun:yes'>    </span>0.006738782<span
2304style='mso-spacerun:yes'>    </span>0.006738782<span
2305style='mso-spacerun:yes'>    </span>0.000000000<span
2306style='mso-spacerun:yes'>    </span>0.000000000<span
2307style='mso-spacerun:yes'>    </span>0.000000000<o:p></o:p></span></p>
2308
2309<p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'><span
2310style='mso-spacerun:yes'>  </span><span class=SpellE><span class=GramE>esds</span></span><span
2311class=GramE><span style='mso-spacerun:yes'>  </span>:</span><span
2312style='mso-spacerun:yes'>    </span>0.000000268<span
2313style='mso-spacerun:yes'>                                                                          
2314</span><o:p></o:p></span></p>
2315
2316<p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'><span
2317style='mso-spacerun:yes'> </span>New unit cell:<o:p></o:p></span></p>
2318
2319<p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'><span
2320style='mso-spacerun:yes'>  </span><span class=GramE>names :</span><span
2321style='mso-spacerun:yes'>           </span>a<span
2322style='mso-spacerun:yes'>           </span>b<span
2323style='mso-spacerun:yes'>           </span>c<span
2324style='mso-spacerun:yes'>       </span>alpha<span
2325style='mso-spacerun:yes'>        </span>beta<span
2326style='mso-spacerun:yes'>       </span>gamma<span
2327style='mso-spacerun:yes'>      </span>Volume<o:p></o:p></span></p>
2328
2329<p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'><span
2330style='mso-spacerun:yes'>  </span><span class=GramE>values</span>:<span
2331style='mso-spacerun:yes'>   </span>12.181739<span style='mso-spacerun:yes'>  
2332</span>12.181739<span style='mso-spacerun:yes'>   </span>12.181739<span
2333style='mso-spacerun:yes'>     </span>90.0000<span style='mso-spacerun:yes'>    
2334</span>90.0000<span style='mso-spacerun:yes'>     </span>90.0000<span
2335style='mso-spacerun:yes'>    </span>1807.706<o:p></o:p></span></p>
2336
2337<p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'><span
2338style='mso-spacerun:yes'>  </span><span class=SpellE><span class=GramE>esds</span></span><span
2339class=GramE><span style='mso-spacerun:yes'>  </span>:</span><span
2340style='mso-spacerun:yes'>    </span>0.000242<span
2341style='mso-spacerun:yes'>                                                                  
2342</span>0.036<o:p></o:p></span></p>
2343
2344<p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'><o:p>&nbsp;</o:p></span></p>
2345
2346<p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'><span
2347style='mso-spacerun:yes'> </span>Atoms:<o:p></o:p></span></p>
2348
2349<p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'><span
2350style='mso-spacerun:yes'>   </span><span class=GramE>name</span><span
2351style='mso-spacerun:yes'>      </span>x<span style='mso-spacerun:yes'>        
2352</span>y<span style='mso-spacerun:yes'>         </span>z<span
2353style='mso-spacerun:yes'>      </span><span class=SpellE>frac</span><span
2354style='mso-spacerun:yes'>   </span><span class=SpellE>Uiso</span><span
2355style='mso-spacerun:yes'>     </span>U11<span style='mso-spacerun:yes'>    
2356</span>U22<span style='mso-spacerun:yes'>     </span>U33<span
2357style='mso-spacerun:yes'>     </span>U12<span style='mso-spacerun:yes'>    
2358</span>U13<span style='mso-spacerun:yes'>     </span>U23<o:p></o:p></span></p>
2359
2360<p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'>---------------------------------------------------------------------------------------------------------------------------------------<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=GramE>Y(</span>1)<span
2364style='mso-spacerun:yes'>      </span>Y:<o:p></o:p></span></p>
2365
2366<p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'><span
2367style='mso-spacerun:yes'> </span><span class=GramE>values</span>:<span
2368style='mso-spacerun:yes'>   </span>0.12500<span style='mso-spacerun:yes'>  
2369</span>0.00000<span style='mso-spacerun:yes'>   </span>0.25000<span
2370style='mso-spacerun:yes'>   </span>1.000 0.00442<o:p></o:p></span></p>
2371
2372<p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'><span
2373style='mso-spacerun:yes'> </span><span class=GramE>sig</span><span
2374style='mso-spacerun:yes'>   </span>:<span style='mso-spacerun:yes'>     </span><span
2375style='mso-spacerun:yes'>                                  </span>0.00035<o:p></o:p></span></p>
2376
2377<p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'><span
2378style='mso-spacerun:yes'>  </span><span class=GramE>Fe(</span>2)<span
2379style='mso-spacerun:yes'>     </span>Fe:<o:p></o:p></span></p>
2380
2381<p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'><span
2382style='mso-spacerun:yes'> </span><span class=GramE>values</span>:<span
2383style='mso-spacerun:yes'>   </span>0.00000<span style='mso-spacerun:yes'>  
2384</span>0.00000<span style='mso-spacerun:yes'>   </span>0.00000<span
2385style='mso-spacerun:yes'>   </span>0.577 0.00347<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>sig</span><span
2389style='mso-spacerun:yes'>   </span>:<span
2390style='mso-spacerun:yes'>                                 </span>0.009 0.00059<o:p></o:p></span></p>
2391
2392<p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'><span
2393style='mso-spacerun:yes'>  </span><span class=GramE>Al(</span>3)<span
2394style='mso-spacerun:yes'>     </span>Al:<o:p></o:p></span></p>
2395
2396<p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'><span
2397style='mso-spacerun:yes'> </span><span class=GramE>values</span>:<span
2398style='mso-spacerun:yes'>   </span>0.00000<span style='mso-spacerun:yes'>  
2399</span>0.00000<span style='mso-spacerun:yes'>   </span>0.00000<span
2400style='mso-spacerun:yes'>   </span>0.423 0.00347<o:p></o:p></span></p>
2401
2402<p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'><span
2403style='mso-spacerun:yes'> </span><span class=GramE>sig</span><span
2404style='mso-spacerun:yes'>   </span>:<span style='mso-spacerun:yes'>        
2405</span><span style='mso-spacerun:yes'>                        </span>0.009
24060.00059<o:p></o:p></span></p>
2407
2408<p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'><span
2409style='mso-spacerun:yes'>  </span><span class=GramE>Al(</span>4)<span
2410style='mso-spacerun:yes'>     </span>Al:<o:p></o:p></span></p>
2411
2412<p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'><span
2413style='mso-spacerun:yes'> </span><span class=GramE>values</span>:<span
2414style='mso-spacerun:yes'>   </span>0.37500<span style='mso-spacerun:yes'>  
2415</span>0.00000<span style='mso-spacerun:yes'>   </span>0.25000<span
2416style='mso-spacerun:yes'>   </span>0.701-0.00041<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>sig</span><span
2420style='mso-spacerun:yes'>   </span>:<span
2421style='mso-spacerun:yes'>                                 </span>0.007 0.00074<o:p></o:p></span></p>
2422
2423<p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'><span
2424style='mso-spacerun:yes'>  </span><span class=GramE>Fe(</span>5)<span
2425style='mso-spacerun:yes'>     </span>Fe:<o:p></o:p></span></p>
2426
2427<p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'><span
2428style='mso-spacerun:yes'> </span><span class=GramE>values</span>:<span
2429style='mso-spacerun:yes'>   </span>0.37500<span style='mso-spacerun:yes'>  
2430</span>0.00000<span style='mso-spacerun:yes'>   </span>0.25000<span
2431style='mso-spacerun:yes'>   </span>0.299-0.00041<o:p></o:p></span></p>
2432
2433<p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'><span
2434style='mso-spacerun:yes'> </span><span class=GramE>sig</span><span
2435style='mso-spacerun:yes'>   </span>:<span style='mso-spacerun:yes'>            
2436</span><span style='mso-spacerun:yes'>                    </span>0.007 0.00074<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><span class=GramE>O(</span>6)<span
2440style='mso-spacerun:yes'>      </span>O:<o:p></o:p></span></p>
2441
2442<p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'><span
2443style='mso-spacerun:yes'> </span><span class=GramE>values</span>:<span
2444style='mso-spacerun:yes'>  </span>-0.02942<span style='mso-spacerun:yes'>  
2445</span>0.05390<span style='mso-spacerun:yes'>   </span>0.15059<span
2446style='mso-spacerun:yes'>   </span>1.000 0.00472<o:p></o:p></span></p>
2447
2448<p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'><span
2449style='mso-spacerun:yes'> </span><span class=GramE>sig</span><span
2450style='mso-spacerun:yes'>   </span>:<span style='mso-spacerun:yes'>  
2451</span>0.00006<span style='mso-spacerun:yes'>   </span>0.00006<span
2452style='mso-spacerun:yes'>   </span>0.00007<span
2453style='mso-spacerun:yes'>         </span>0.00027<o:p></o:p></span></p>
2454
2455<p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'><o:p>&nbsp;</o:p></span></p>
2456
2457<p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'><span
2458style='mso-spacerun:yes'> </span>Phase:<span style='mso-spacerun:yes'>  </span><span
2459class=GramE>garnet<span style='mso-spacerun:yes'>  </span>in</span>
2460histogram:<span style='mso-spacerun:yes'>  </span>PWDR <span class=SpellE>garnet.raw</span>
2461Bank 1<o:p></o:p></span></p>
2462
2463<p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'>----------------------------------------------------------------------------------------------------------------------------------<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>Final refinement RF, RF^2 = 2.27%, 3.70% on 89
2467reflections<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>Bragg intensity sum = 2.74e+05<o:p></o:p></span></p>
2471
2472<p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'><o:p>&nbsp;</o:p></span></p>
2473
2474<p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'><span
2475style='mso-spacerun:yes'> </span>Histogram:<span style='mso-spacerun:yes'> 
2476</span>PWDR <span class=SpellE>garnet.raw</span> Bank <span class=GramE>1<span
2477style='mso-spacerun:yes'>  </span>histogram</span> Id:<span
2478style='mso-spacerun:yes'>  </span>0<o:p></o:p></span></p>
2479
2480<p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'>---------------------------------------------------------------------------------------------------------------------------------------<o:p></o:p></span></p>
2481
2482<p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'><span
2483style='mso-spacerun:yes'> </span>PWDR histogram weight factor = 1.000<o:p></o:p></span></p>
2484
2485<p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'><span
2486style='mso-spacerun:yes'> </span>Final refinement <span class=SpellE>wR</span>
2487= 5.18% on 2677 observations in this histogram<o:p></o:p></span></p>
2488
2489<p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'><span
2490style='mso-spacerun:yes'> </span>Other residuals: R = 4.22%, <span
2491class=SpellE>Rb</span> = 3.40%, <span class=SpellE>wRb</span> = 3.55% <span
2492class=SpellE>wRmin</span> = 2.67%<o:p></o:p></span></p>
2493
2494<p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'><span
2495style='mso-spacerun:yes'> </span>Instrument type:<span
2496style='mso-spacerun:yes'>  </span>Debye-<span class=SpellE>Scherrer</span><o:p></o:p></span></p>
2497
2498<p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'><o:p>&nbsp;</o:p></span></p>
2499
2500<p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'><span
2501style='mso-spacerun:yes'> </span>Sample Parameters:<o:p></o:p></span></p>
2502
2503<p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'><span
2504style='mso-spacerun:yes'> </span><span class=GramE>names :</span><span
2505style='mso-spacerun:yes'>         </span>Scale<span
2506style='mso-spacerun:yes'>    </span>Absorption<span
2507style='mso-spacerun:yes'>     </span><span class=SpellE>DisplaceX</span><span
2508style='mso-spacerun:yes'>     </span><span class=SpellE>DisplaceY</span><o:p></o:p></span></p>
2509
2510<p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'><span
2511style='mso-spacerun:yes'> </span><span class=GramE>values</span>:<span
2512style='mso-spacerun:yes'>      </span>612.9203<span
2513style='mso-spacerun:yes'>        </span>0.0000<span
2514style='mso-spacerun:yes'>     </span>1242.4926<span
2515style='mso-spacerun:yes'>    </span>-2837.8867<o:p></o:p></span></p>
2516
2517<p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'><span
2518style='mso-spacerun:yes'> </span><span class=GramE>sig</span><span
2519style='mso-spacerun:yes'>   </span>:<span style='mso-spacerun:yes'>       
2520</span>3.4719<span style='mso-spacerun:yes'>              </span><span
2521style='mso-spacerun:yes'>       </span>53.7322<span
2522style='mso-spacerun:yes'>      </span>117.5487<o:p></o:p></span></p>
2523
2524<p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'><o:p>&nbsp;</o:p></span></p>
2525
2526<p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'><span
2527style='mso-spacerun:yes'> </span>Instrument Parameters:<o:p></o:p></span></p>
2528
2529<p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'><span
2530style='mso-spacerun:yes'> </span><span class=GramE>names :</span><span
2531style='mso-spacerun:yes'>         </span>Lam<span style='mso-spacerun:yes'>   
2532</span><span class=SpellE>Polariz</span>.<span style='mso-spacerun:yes'>       
2533</span>SH/L<span style='mso-spacerun:yes'>           </span>U<span
2534style='mso-spacerun:yes'>           </span>V<span
2535style='mso-spacerun:yes'>           </span>W<span
2536style='mso-spacerun:yes'>           </span>X<o:p></o:p></span></p>
2537
2538<p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'><span
2539style='mso-spacerun:yes'> </span><span class=GramE>value :</span><span
2540style='mso-spacerun:yes'>    </span>1.909000<span style='mso-spacerun:yes'>   
2541</span>0.000000<span style='mso-spacerun:yes'>    </span>0.002000<span
2542style='mso-spacerun:yes'>  </span>258.609371 -645.406449<span
2543style='mso-spacerun:yes'>  </span>572.149553<span style='mso-spacerun:yes'>   
2544</span>0.000000<o:p></o:p></span></p>
2545
2546<p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'><span
2547style='mso-spacerun:yes'> </span><span class=GramE>sig</span><span
2548style='mso-spacerun:yes'>   </span>:<span style='mso-spacerun:yes'>       
2549</span><span
2550style='mso-spacerun:yes'>                                </span>4.221864<span
2551style='mso-spacerun:yes'>   </span>10.112266<span style='mso-spacerun:yes'>   
2552</span>5.820126<span style='mso-spacerun:yes'>            </span><o:p></o:p></span></p>
2553
2554<p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'><o:p>&nbsp;</o:p></span></p>
2555
2556<p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'><span
2557style='mso-spacerun:yes'> </span>Instrument Parameters:<o:p></o:p></span></p>
2558
2559<p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'><span
2560style='mso-spacerun:yes'> </span><span class=GramE>names :</span><span
2561style='mso-spacerun:yes'>           </span>Y<span
2562style='mso-spacerun:yes'>        </span>Zero<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>0.000000<span style='mso-spacerun:yes'>  
2567</span>-0.129218<o:p></o:p></span></p>
2568
2569<p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'><span
2570style='mso-spacerun:yes'> </span><span class=GramE>sig</span><span
2571style='mso-spacerun:yes'>   </span>:<span
2572style='mso-spacerun:yes'>                </span>0.005984<o:p></o:p></span></p>
2573
2574<p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'><o:p>&nbsp;</o:p></span></p>
2575
2576<p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'><span
2577style='mso-spacerun:yes'> </span>Background function:<span
2578style='mso-spacerun:yes'>  </span><span class=SpellE>chebyschev</span><o:p></o:p></span></p>
2579
2580<p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'><span
2581style='mso-spacerun:yes'> </span><span class=GramE>value :</span><span
2582style='mso-spacerun:yes'>      </span>121.3 <span
2583style='mso-spacerun:yes'>   </span>-27.19<span style='mso-spacerun:yes'>    
2584</span>27.04<o:p></o:p></span></p>
2585
2586<p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'><span
2587style='mso-spacerun:yes'> </span><span class=GramE>sig</span><span
2588style='mso-spacerun:yes'>   </span>:<span style='mso-spacerun:yes'>    
2589</span>0.2834<span style='mso-spacerun:yes'>     </span>0.537<span
2590style='mso-spacerun:yes'>    </span>0.9925<o:p></o:p></span></p>
2591
2592<p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'><span
2593style='mso-spacerun:yes'> </span>Background sums: empirical 2.41e+04, Debye 0,
2594peaks 0, Total 2.41e+04<o:p></o:p></span></p>
2595
2596<p class=MsoNormal>A useful display to examine is given by selecting <b
2597style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2598mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
2599Calibri;mso-bidi-theme-font:minor-latin'>Covariance</span></b> in the GSAS-II
2600data tree</p>
2601
2602<p class=MsoNormal><span style='font-family:"Courier New";mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2603 id="Picture_x0020_43" o:spid="_x0000_i1025" type="#_x0000_t75" style='width:525pt;
2604 height:401.25pt;visibility:visible;mso-wrap-style:square'>
2605 <v:imagedata src="Neutron%20CW%20Powder%20Data_files/image022.png" o:title=""/>
2606</v:shape><![endif]--><![if !vml]><img width=700 height=535
2607src="Neutron%20CW%20Powder%20Data_files/image022.png" v:shapes="Picture_x0020_43"><![endif]></span><span
2608style='font-family:"Courier New"'><o:p></o:p></span></p>
2609
2610<p class=MsoNormal>This is a graphical rendering of the variance-covariance
2611matrix from the last refinement. This matrix is symmetric about the diagonal;
2612moving your cursor about it will display parameter names, values and <span
2613class=SpellE>esds</span> on the diagonal and the covariance between a pair of
2614parameters off the diagonal. Intense red or green indicates high covariance
2615(green for + and red for -) and yellow is for close to zero covariance. High <span
2616class=SpellE>covariances</span> naturally occur for profile coefficients and
2617for background parameters. You can change the color scheme, the default is <span
2618class=SpellE><b style='mso-bidi-font-weight:normal'><span style='font-family:
2619"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
2620minor-latin'>RdYlGn</span></b></span>. If during the course of one of your
2621refinements you see white bands in this display: that is the signature of some
2622singularities in your refinement. The offending parameter(s) should not be
2623refined independently; perhaps a constraint/equivalence is needed.</p>
2624
2625</div>
2626
2627</body>
2628
2629</html>
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