source: Tutorials/CWNeutron/Neutron CW Powder Data.htm @ 2969

Last change on this file since 2969 was 2969, checked in by vondreele, 4 years ago

update to 2 frame version

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413  <w:LsdException Locked="false" Priority="61" Name="Light List Accent 1"/>
414  <w:LsdException Locked="false" Priority="62" Name="Light Grid Accent 1"/>
415  <w:LsdException Locked="false" Priority="63" Name="Medium Shading 1 Accent 1"/>
416  <w:LsdException Locked="false" Priority="64" Name="Medium Shading 2 Accent 1"/>
417  <w:LsdException Locked="false" Priority="65" Name="Medium List 1 Accent 1"/>
418  <w:LsdException Locked="false" SemiHidden="true" Name="Revision"/>
419  <w:LsdException Locked="false" Priority="34" QFormat="true"
420   Name="List Paragraph"/>
421  <w:LsdException Locked="false" Priority="29" QFormat="true" Name="Quote"/>
422  <w:LsdException Locked="false" Priority="30" QFormat="true"
423   Name="Intense Quote"/>
424  <w:LsdException Locked="false" Priority="66" Name="Medium List 2 Accent 1"/>
425  <w:LsdException Locked="false" Priority="67" Name="Medium Grid 1 Accent 1"/>
426  <w:LsdException Locked="false" Priority="68" Name="Medium Grid 2 Accent 1"/>
427  <w:LsdException Locked="false" Priority="69" Name="Medium Grid 3 Accent 1"/>
428  <w:LsdException Locked="false" Priority="70" Name="Dark List Accent 1"/>
429  <w:LsdException Locked="false" Priority="71" Name="Colorful Shading Accent 1"/>
430  <w:LsdException Locked="false" Priority="72" Name="Colorful List Accent 1"/>
431  <w:LsdException Locked="false" Priority="73" Name="Colorful Grid Accent 1"/>
432  <w:LsdException Locked="false" Priority="60" Name="Light Shading Accent 2"/>
433  <w:LsdException Locked="false" Priority="61" Name="Light List Accent 2"/>
434  <w:LsdException Locked="false" Priority="62" Name="Light Grid Accent 2"/>
435  <w:LsdException Locked="false" Priority="63" Name="Medium Shading 1 Accent 2"/>
436  <w:LsdException Locked="false" Priority="64" Name="Medium Shading 2 Accent 2"/>
437  <w:LsdException Locked="false" Priority="65" Name="Medium List 1 Accent 2"/>
438  <w:LsdException Locked="false" Priority="66" Name="Medium List 2 Accent 2"/>
439  <w:LsdException Locked="false" Priority="67" Name="Medium Grid 1 Accent 2"/>
440  <w:LsdException Locked="false" Priority="68" Name="Medium Grid 2 Accent 2"/>
441  <w:LsdException Locked="false" Priority="69" Name="Medium Grid 3 Accent 2"/>
442  <w:LsdException Locked="false" Priority="70" Name="Dark List Accent 2"/>
443  <w:LsdException Locked="false" Priority="71" Name="Colorful Shading Accent 2"/>
444  <w:LsdException Locked="false" Priority="72" Name="Colorful List Accent 2"/>
445  <w:LsdException Locked="false" Priority="73" Name="Colorful Grid Accent 2"/>
446  <w:LsdException Locked="false" Priority="60" Name="Light Shading Accent 3"/>
447  <w:LsdException Locked="false" Priority="61" Name="Light List Accent 3"/>
448  <w:LsdException Locked="false" Priority="62" Name="Light Grid Accent 3"/>
449  <w:LsdException Locked="false" Priority="63" Name="Medium Shading 1 Accent 3"/>
450  <w:LsdException Locked="false" Priority="64" Name="Medium Shading 2 Accent 3"/>
451  <w:LsdException Locked="false" Priority="65" Name="Medium List 1 Accent 3"/>
452  <w:LsdException Locked="false" Priority="66" Name="Medium List 2 Accent 3"/>
453  <w:LsdException Locked="false" Priority="67" Name="Medium Grid 1 Accent 3"/>
454  <w:LsdException Locked="false" Priority="68" Name="Medium Grid 2 Accent 3"/>
455  <w:LsdException Locked="false" Priority="69" Name="Medium Grid 3 Accent 3"/>
456  <w:LsdException Locked="false" Priority="70" Name="Dark List Accent 3"/>
457  <w:LsdException Locked="false" Priority="71" Name="Colorful Shading Accent 3"/>
458  <w:LsdException Locked="false" Priority="72" Name="Colorful List Accent 3"/>
459  <w:LsdException Locked="false" Priority="73" Name="Colorful Grid Accent 3"/>
460  <w:LsdException Locked="false" Priority="60" Name="Light Shading Accent 4"/>
461  <w:LsdException Locked="false" Priority="61" Name="Light List Accent 4"/>
462  <w:LsdException Locked="false" Priority="62" Name="Light Grid Accent 4"/>
463  <w:LsdException Locked="false" Priority="63" Name="Medium Shading 1 Accent 4"/>
464  <w:LsdException Locked="false" Priority="64" Name="Medium Shading 2 Accent 4"/>
465  <w:LsdException Locked="false" Priority="65" Name="Medium List 1 Accent 4"/>
466  <w:LsdException Locked="false" Priority="66" Name="Medium List 2 Accent 4"/>
467  <w:LsdException Locked="false" Priority="67" Name="Medium Grid 1 Accent 4"/>
468  <w:LsdException Locked="false" Priority="68" Name="Medium Grid 2 Accent 4"/>
469  <w:LsdException Locked="false" Priority="69" Name="Medium Grid 3 Accent 4"/>
470  <w:LsdException Locked="false" Priority="70" Name="Dark List Accent 4"/>
471  <w:LsdException Locked="false" Priority="71" Name="Colorful Shading Accent 4"/>
472  <w:LsdException Locked="false" Priority="72" Name="Colorful List Accent 4"/>
473  <w:LsdException Locked="false" Priority="73" Name="Colorful Grid Accent 4"/>
474  <w:LsdException Locked="false" Priority="60" Name="Light Shading Accent 5"/>
475  <w:LsdException Locked="false" Priority="61" Name="Light List Accent 5"/>
476  <w:LsdException Locked="false" Priority="62" Name="Light Grid Accent 5"/>
477  <w:LsdException Locked="false" Priority="63" Name="Medium Shading 1 Accent 5"/>
478  <w:LsdException Locked="false" Priority="64" Name="Medium Shading 2 Accent 5"/>
479  <w:LsdException Locked="false" Priority="65" Name="Medium List 1 Accent 5"/>
480  <w:LsdException Locked="false" Priority="66" Name="Medium List 2 Accent 5"/>
481  <w:LsdException Locked="false" Priority="67" Name="Medium Grid 1 Accent 5"/>
482  <w:LsdException Locked="false" Priority="68" Name="Medium Grid 2 Accent 5"/>
483  <w:LsdException Locked="false" Priority="69" Name="Medium Grid 3 Accent 5"/>
484  <w:LsdException Locked="false" Priority="70" Name="Dark List Accent 5"/>
485  <w:LsdException Locked="false" Priority="71" Name="Colorful Shading Accent 5"/>
486  <w:LsdException Locked="false" Priority="72" Name="Colorful List Accent 5"/>
487  <w:LsdException Locked="false" Priority="73" Name="Colorful Grid Accent 5"/>
488  <w:LsdException Locked="false" Priority="60" Name="Light Shading Accent 6"/>
489  <w:LsdException Locked="false" Priority="61" Name="Light List Accent 6"/>
490  <w:LsdException Locked="false" Priority="62" Name="Light Grid Accent 6"/>
491  <w:LsdException Locked="false" Priority="63" Name="Medium Shading 1 Accent 6"/>
492  <w:LsdException Locked="false" Priority="64" Name="Medium Shading 2 Accent 6"/>
493  <w:LsdException Locked="false" Priority="65" Name="Medium List 1 Accent 6"/>
494  <w:LsdException Locked="false" Priority="66" Name="Medium List 2 Accent 6"/>
495  <w:LsdException Locked="false" Priority="67" Name="Medium Grid 1 Accent 6"/>
496  <w:LsdException Locked="false" Priority="68" Name="Medium Grid 2 Accent 6"/>
497  <w:LsdException Locked="false" Priority="69" Name="Medium Grid 3 Accent 6"/>
498  <w:LsdException Locked="false" Priority="70" Name="Dark List Accent 6"/>
499  <w:LsdException Locked="false" Priority="71" Name="Colorful Shading Accent 6"/>
500  <w:LsdException Locked="false" Priority="72" Name="Colorful List Accent 6"/>
501  <w:LsdException Locked="false" Priority="73" Name="Colorful Grid Accent 6"/>
502  <w:LsdException Locked="false" Priority="19" QFormat="true"
503   Name="Subtle Emphasis"/>
504  <w:LsdException Locked="false" Priority="21" QFormat="true"
505   Name="Intense Emphasis"/>
506  <w:LsdException Locked="false" Priority="31" QFormat="true"
507   Name="Subtle Reference"/>
508  <w:LsdException Locked="false" Priority="32" QFormat="true"
509   Name="Intense Reference"/>
510  <w:LsdException Locked="false" Priority="33" QFormat="true" Name="Book Title"/>
511  <w:LsdException Locked="false" Priority="37" SemiHidden="true"
512   UnhideWhenUsed="true" Name="Bibliography"/>
513  <w:LsdException Locked="false" Priority="39" SemiHidden="true"
514   UnhideWhenUsed="true" QFormat="true" Name="TOC Heading"/>
515  <w:LsdException Locked="false" Priority="41" Name="Plain Table 1"/>
516  <w:LsdException Locked="false" Priority="42" Name="Plain Table 2"/>
517  <w:LsdException Locked="false" Priority="43" Name="Plain Table 3"/>
518  <w:LsdException Locked="false" Priority="44" Name="Plain Table 4"/>
519  <w:LsdException Locked="false" Priority="45" Name="Plain Table 5"/>
520  <w:LsdException Locked="false" Priority="40" Name="Grid Table Light"/>
521  <w:LsdException Locked="false" Priority="46" Name="Grid Table 1 Light"/>
522  <w:LsdException Locked="false" Priority="47" Name="Grid Table 2"/>
523  <w:LsdException Locked="false" Priority="48" Name="Grid Table 3"/>
524  <w:LsdException Locked="false" Priority="49" Name="Grid Table 4"/>
525  <w:LsdException Locked="false" Priority="50" Name="Grid Table 5 Dark"/>
526  <w:LsdException Locked="false" Priority="51" Name="Grid Table 6 Colorful"/>
527  <w:LsdException Locked="false" Priority="52" Name="Grid Table 7 Colorful"/>
528  <w:LsdException Locked="false" Priority="46"
529   Name="Grid Table 1 Light Accent 1"/>
530  <w:LsdException Locked="false" Priority="47" Name="Grid Table 2 Accent 1"/>
531  <w:LsdException Locked="false" Priority="48" Name="Grid Table 3 Accent 1"/>
532  <w:LsdException Locked="false" Priority="49" Name="Grid Table 4 Accent 1"/>
533  <w:LsdException Locked="false" Priority="50" Name="Grid Table 5 Dark Accent 1"/>
534  <w:LsdException Locked="false" Priority="51"
535   Name="Grid Table 6 Colorful Accent 1"/>
536  <w:LsdException Locked="false" Priority="52"
537   Name="Grid Table 7 Colorful Accent 1"/>
538  <w:LsdException Locked="false" Priority="46"
539   Name="Grid Table 1 Light Accent 2"/>
540  <w:LsdException Locked="false" Priority="47" Name="Grid Table 2 Accent 2"/>
541  <w:LsdException Locked="false" Priority="48" Name="Grid Table 3 Accent 2"/>
542  <w:LsdException Locked="false" Priority="49" Name="Grid Table 4 Accent 2"/>
543  <w:LsdException Locked="false" Priority="50" Name="Grid Table 5 Dark Accent 2"/>
544  <w:LsdException Locked="false" Priority="51"
545   Name="Grid Table 6 Colorful Accent 2"/>
546  <w:LsdException Locked="false" Priority="52"
547   Name="Grid Table 7 Colorful Accent 2"/>
548  <w:LsdException Locked="false" Priority="46"
549   Name="Grid Table 1 Light Accent 3"/>
550  <w:LsdException Locked="false" Priority="47" Name="Grid Table 2 Accent 3"/>
551  <w:LsdException Locked="false" Priority="48" Name="Grid Table 3 Accent 3"/>
552  <w:LsdException Locked="false" Priority="49" Name="Grid Table 4 Accent 3"/>
553  <w:LsdException Locked="false" Priority="50" Name="Grid Table 5 Dark Accent 3"/>
554  <w:LsdException Locked="false" Priority="51"
555   Name="Grid Table 6 Colorful Accent 3"/>
556  <w:LsdException Locked="false" Priority="52"
557   Name="Grid Table 7 Colorful Accent 3"/>
558  <w:LsdException Locked="false" Priority="46"
559   Name="Grid Table 1 Light Accent 4"/>
560  <w:LsdException Locked="false" Priority="47" Name="Grid Table 2 Accent 4"/>
561  <w:LsdException Locked="false" Priority="48" Name="Grid Table 3 Accent 4"/>
562  <w:LsdException Locked="false" Priority="49" Name="Grid Table 4 Accent 4"/>
563  <w:LsdException Locked="false" Priority="50" Name="Grid Table 5 Dark Accent 4"/>
564  <w:LsdException Locked="false" Priority="51"
565   Name="Grid Table 6 Colorful Accent 4"/>
566  <w:LsdException Locked="false" Priority="52"
567   Name="Grid Table 7 Colorful Accent 4"/>
568  <w:LsdException Locked="false" Priority="46"
569   Name="Grid Table 1 Light Accent 5"/>
570  <w:LsdException Locked="false" Priority="47" Name="Grid Table 2 Accent 5"/>
571  <w:LsdException Locked="false" Priority="48" Name="Grid Table 3 Accent 5"/>
572  <w:LsdException Locked="false" Priority="49" Name="Grid Table 4 Accent 5"/>
573  <w:LsdException Locked="false" Priority="50" Name="Grid Table 5 Dark Accent 5"/>
574  <w:LsdException Locked="false" Priority="51"
575   Name="Grid Table 6 Colorful Accent 5"/>
576  <w:LsdException Locked="false" Priority="52"
577   Name="Grid Table 7 Colorful Accent 5"/>
578  <w:LsdException Locked="false" Priority="46"
579   Name="Grid Table 1 Light Accent 6"/>
580  <w:LsdException Locked="false" Priority="47" Name="Grid Table 2 Accent 6"/>
581  <w:LsdException Locked="false" Priority="48" Name="Grid Table 3 Accent 6"/>
582  <w:LsdException Locked="false" Priority="49" Name="Grid Table 4 Accent 6"/>
583  <w:LsdException Locked="false" Priority="50" Name="Grid Table 5 Dark Accent 6"/>
584  <w:LsdException Locked="false" Priority="51"
585   Name="Grid Table 6 Colorful Accent 6"/>
586  <w:LsdException Locked="false" Priority="52"
587   Name="Grid Table 7 Colorful Accent 6"/>
588  <w:LsdException Locked="false" Priority="46" Name="List Table 1 Light"/>
589  <w:LsdException Locked="false" Priority="47" Name="List Table 2"/>
590  <w:LsdException Locked="false" Priority="48" Name="List Table 3"/>
591  <w:LsdException Locked="false" Priority="49" Name="List Table 4"/>
592  <w:LsdException Locked="false" Priority="50" Name="List Table 5 Dark"/>
593  <w:LsdException Locked="false" Priority="51" Name="List Table 6 Colorful"/>
594  <w:LsdException Locked="false" Priority="52" Name="List Table 7 Colorful"/>
595  <w:LsdException Locked="false" Priority="46"
596   Name="List Table 1 Light Accent 1"/>
597  <w:LsdException Locked="false" Priority="47" Name="List Table 2 Accent 1"/>
598  <w:LsdException Locked="false" Priority="48" Name="List Table 3 Accent 1"/>
599  <w:LsdException Locked="false" Priority="49" Name="List Table 4 Accent 1"/>
600  <w:LsdException Locked="false" Priority="50" Name="List Table 5 Dark Accent 1"/>
601  <w:LsdException Locked="false" Priority="51"
602   Name="List Table 6 Colorful Accent 1"/>
603  <w:LsdException Locked="false" Priority="52"
604   Name="List Table 7 Colorful Accent 1"/>
605  <w:LsdException Locked="false" Priority="46"
606   Name="List Table 1 Light Accent 2"/>
607  <w:LsdException Locked="false" Priority="47" Name="List Table 2 Accent 2"/>
608  <w:LsdException Locked="false" Priority="48" Name="List Table 3 Accent 2"/>
609  <w:LsdException Locked="false" Priority="49" Name="List Table 4 Accent 2"/>
610  <w:LsdException Locked="false" Priority="50" Name="List Table 5 Dark Accent 2"/>
611  <w:LsdException Locked="false" Priority="51"
612   Name="List Table 6 Colorful Accent 2"/>
613  <w:LsdException Locked="false" Priority="52"
614   Name="List Table 7 Colorful Accent 2"/>
615  <w:LsdException Locked="false" Priority="46"
616   Name="List Table 1 Light Accent 3"/>
617  <w:LsdException Locked="false" Priority="47" Name="List Table 2 Accent 3"/>
618  <w:LsdException Locked="false" Priority="48" Name="List Table 3 Accent 3"/>
619  <w:LsdException Locked="false" Priority="49" Name="List Table 4 Accent 3"/>
620  <w:LsdException Locked="false" Priority="50" Name="List Table 5 Dark Accent 3"/>
621  <w:LsdException Locked="false" Priority="51"
622   Name="List Table 6 Colorful Accent 3"/>
623  <w:LsdException Locked="false" Priority="52"
624   Name="List Table 7 Colorful Accent 3"/>
625  <w:LsdException Locked="false" Priority="46"
626   Name="List Table 1 Light Accent 4"/>
627  <w:LsdException Locked="false" Priority="47" Name="List Table 2 Accent 4"/>
628  <w:LsdException Locked="false" Priority="48" Name="List Table 3 Accent 4"/>
629  <w:LsdException Locked="false" Priority="49" Name="List Table 4 Accent 4"/>
630  <w:LsdException Locked="false" Priority="50" Name="List Table 5 Dark Accent 4"/>
631  <w:LsdException Locked="false" Priority="51"
632   Name="List Table 6 Colorful Accent 4"/>
633  <w:LsdException Locked="false" Priority="52"
634   Name="List Table 7 Colorful Accent 4"/>
635  <w:LsdException Locked="false" Priority="46"
636   Name="List Table 1 Light Accent 5"/>
637  <w:LsdException Locked="false" Priority="47" Name="List Table 2 Accent 5"/>
638  <w:LsdException Locked="false" Priority="48" Name="List Table 3 Accent 5"/>
639  <w:LsdException Locked="false" Priority="49" Name="List Table 4 Accent 5"/>
640  <w:LsdException Locked="false" Priority="50" Name="List Table 5 Dark Accent 5"/>
641  <w:LsdException Locked="false" Priority="51"
642   Name="List Table 6 Colorful Accent 5"/>
643  <w:LsdException Locked="false" Priority="52"
644   Name="List Table 7 Colorful Accent 5"/>
645  <w:LsdException Locked="false" Priority="46"
646   Name="List Table 1 Light Accent 6"/>
647  <w:LsdException Locked="false" Priority="47" Name="List Table 2 Accent 6"/>
648  <w:LsdException Locked="false" Priority="48" Name="List Table 3 Accent 6"/>
649  <w:LsdException Locked="false" Priority="49" Name="List Table 4 Accent 6"/>
650  <w:LsdException Locked="false" Priority="50" Name="List Table 5 Dark Accent 6"/>
651  <w:LsdException Locked="false" Priority="51"
652   Name="List Table 6 Colorful Accent 6"/>
653  <w:LsdException Locked="false" Priority="52"
654   Name="List Table 7 Colorful Accent 6"/>
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709h2
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769h5
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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";}
1040p.msonormal0, li.msonormal0, div.msonormal0
1041        {mso-style-name:msonormal;
1042        mso-style-noshow:yes;
1043        mso-style-priority:99;
1044        mso-style-unhide:no;
1045        mso-margin-top-alt:auto;
1046        margin-right:0in;
1047        mso-margin-bottom-alt:auto;
1048        margin-left:0in;
1049        mso-pagination:widow-orphan;
1050        font-size:12.0pt;
1051        font-family:"Times New Roman",serif;
1052        mso-fareast-font-family:"Times New Roman";
1053        mso-fareast-theme-font:minor-fareast;}
1054span.DocumentMapChar
1055        {mso-style-name:"Document Map Char";
1056        mso-style-noshow:yes;
1057        mso-style-priority:99;
1058        mso-style-unhide:no;
1059        mso-style-locked:yes;
1060        mso-style-link:"Document Map";
1061        mso-ansi-font-size:8.0pt;
1062        mso-bidi-font-size:8.0pt;
1063        font-family:"Tahoma",sans-serif;
1064        mso-ascii-font-family:Tahoma;
1065        mso-fareast-font-family:"Times New Roman";
1066        mso-fareast-theme-font:minor-fareast;
1067        mso-hansi-font-family:Tahoma;
1068        mso-bidi-font-family:Tahoma;}
1069span.BalloonTextChar
1070        {mso-style-name:"Balloon Text Char";
1071        mso-style-noshow:yes;
1072        mso-style-priority:99;
1073        mso-style-unhide:no;
1074        mso-style-locked:yes;
1075        mso-style-link:"Balloon Text";
1076        mso-ansi-font-size:8.0pt;
1077        mso-bidi-font-size:8.0pt;
1078        font-family:"Tahoma",sans-serif;
1079        mso-ascii-font-family:Tahoma;
1080        mso-fareast-font-family:"Times New Roman";
1081        mso-fareast-theme-font:minor-fareast;
1082        mso-hansi-font-family:Tahoma;
1083        mso-bidi-font-family:Tahoma;}
1084span.SpellE
1085        {mso-style-name:"";
1086        mso-spl-e:yes;}
1087span.GramE
1088        {mso-style-name:"";
1089        mso-gram-e:yes;}
1090.MsoChpDefault
1091        {mso-style-type:export-only;
1092        mso-default-props:yes;
1093        font-size:10.0pt;
1094        mso-ansi-font-size:10.0pt;
1095        mso-bidi-font-size:10.0pt;
1096        font-family:"Calibri",sans-serif;
1097        mso-ascii-font-family:Calibri;
1098        mso-ascii-theme-font:minor-latin;
1099        mso-fareast-font-family:Calibri;
1100        mso-fareast-theme-font:minor-latin;
1101        mso-hansi-font-family:Calibri;
1102        mso-hansi-theme-font:minor-latin;
1103        mso-bidi-font-family:"Times New Roman";
1104        mso-bidi-theme-font:minor-bidi;}
1105@page WordSection1
1106        {size:8.5in 11.0in;
1107        margin:1.0in 1.0in 1.0in 1.0in;
1108        mso-header-margin:.5in;
1109        mso-footer-margin:.5in;
1110        mso-paper-source:0;}
1111div.WordSection1
1112        {page:WordSection1;}
1113 /* List Definitions */
1114 @list l0
1115        {mso-list-id:608973138;
1116        mso-list-type:hybrid;
1117        mso-list-template-ids:-1449999034 67698703 67698713 67698715 67698703 67698713 67698715 67698703 67698713 67698715;}
1118@list l0:level1
1119        {mso-level-tab-stop:none;
1120        mso-level-number-position:left;
1121        text-indent:-.25in;}
1122@list l0:level2
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:level3
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:level4
1133        {mso-level-tab-stop:none;
1134        mso-level-number-position:left;
1135        text-indent:-.25in;}
1136@list l0:level5
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:level6
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 l0:level7
1147        {mso-level-tab-stop:none;
1148        mso-level-number-position:left;
1149        text-indent:-.25in;}
1150@list l0:level8
1151        {mso-level-number-format:alpha-lower;
1152        mso-level-tab-stop:none;
1153        mso-level-number-position:left;
1154        text-indent:-.25in;}
1155@list l0:level9
1156        {mso-level-number-format:roman-lower;
1157        mso-level-tab-stop:none;
1158        mso-level-number-position:right;
1159        text-indent:-9.0pt;}
1160@list l1
1161        {mso-list-id:1471098845;
1162        mso-list-type:hybrid;
1163        mso-list-template-ids:-55685572 67698703 67698713 67698715 67698703 67698713 67698715 67698703 67698713 67698715;}
1164@list l1:level1
1165        {mso-level-tab-stop:none;
1166        mso-level-number-position:left;
1167        text-indent:-.25in;}
1168@list l1:level2
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:level3
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:level4
1179        {mso-level-tab-stop:none;
1180        mso-level-number-position:left;
1181        text-indent:-.25in;}
1182@list l1:level5
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:level6
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 l1:level7
1193        {mso-level-tab-stop:none;
1194        mso-level-number-position:left;
1195        text-indent:-.25in;}
1196@list l1:level8
1197        {mso-level-number-format:alpha-lower;
1198        mso-level-tab-stop:none;
1199        mso-level-number-position:left;
1200        text-indent:-.25in;}
1201@list l1:level9
1202        {mso-level-number-format:roman-lower;
1203        mso-level-tab-stop:none;
1204        mso-level-number-position:right;
1205        text-indent:-9.0pt;}
1206ol
1207        {margin-bottom:0in;}
1208ul
1209        {margin-bottom:0in;}
1210-->
1211</style>
1212<!--[if gte mso 10]>
1213<style>
1214 /* Style Definitions */
1215 table.MsoNormalTable
1216        {mso-style-name:"Table Normal";
1217        mso-tstyle-rowband-size:0;
1218        mso-tstyle-colband-size:0;
1219        mso-style-noshow:yes;
1220        mso-style-priority:99;
1221        mso-style-parent:"";
1222        mso-padding-alt:0in 5.4pt 0in 5.4pt;
1223        mso-para-margin:0in;
1224        mso-para-margin-bottom:.0001pt;
1225        mso-pagination:widow-orphan;
1226        font-size:10.0pt;
1227        font-family:"Calibri",sans-serif;
1228        mso-ascii-font-family:Calibri;
1229        mso-ascii-theme-font:minor-latin;
1230        mso-hansi-font-family:Calibri;
1231        mso-hansi-theme-font:minor-latin;
1232        mso-bidi-font-family:"Times New Roman";
1233        mso-bidi-theme-font:minor-bidi;}
1234table.MsoTableGrid
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1236        mso-tstyle-rowband-size:0;
1237        mso-tstyle-colband-size:0;
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1241        mso-border-alt:solid windowtext .5pt;
1242        mso-padding-alt:0in 5.4pt 0in 5.4pt;
1243        mso-border-insideh:.5pt solid windowtext;
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1252        mso-hansi-font-family:Calibri;
1253        mso-hansi-theme-font:minor-latin;}
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1255<![endif]--><!--[if gte mso 9]><xml>
1256 <o:shapedefaults v:ext="edit" spidmax="1026"/>
1257</xml><![endif]--><!--[if gte mso 9]><xml>
1258 <o:shapelayout v:ext="edit">
1259  <o:idmap v:ext="edit" data="1"/>
1260 </o:shapelayout></xml><![endif]-->
1261</head>
1262
1263<body lang=EN-US link=blue vlink=purple style='tab-interval:.5in'>
1264
1265<div class=WordSection1>
1266
1267<h1><a name="_Toc504374004">Neutron CW Powder Data - Yttrium Iron/</a><span
1268class=SpellE><span style='mso-bookmark:_Toc504374004'>Aluminium</span></span><span
1269style='mso-bookmark:_Toc504374004'> Garnet</span></h1>
1270
1271<p class=MsoNormal>In this tutorial you will refine the structure of yttrium
1272iron/aluminum garnet using constant wavelength neutron data. The structure is
1273cubic with four different atomic sites two of which are occupied by both iron
1274and aluminum. The data was taken on the D1a powder diffractometer at the ILL,
1275Grenoble, France using 1.909Å wavelength neutrons.</p>
1276
1277<p class=MsoNormal>If you have not done so already, start GSAS-II.</p>
1278
1279<h2>Step 1: read in the data file</h2>
1280
1281<p class=MsoListParagraphCxSpFirst style='text-indent:-.25in;mso-list:l0 level1 lfo2'><![if !supportLists]><span
1282style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span
1283style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Use
1284the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1285mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1286minor-latin'>Import/Powder Data/from GSAS file</span></b> menu item to read the
1287data file into GSAS-II. This read option is set to read any of the powder data
1288formats (except neutron TOF time map files) defined for GSAS (angles in <span
1289class=SpellE>centidegrees</span>). Other submenu items will read the <span
1290class=SpellE><b style='mso-bidi-font-weight:normal'><span style='font-family:
1291"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
1292minor-latin;mso-bidi-theme-font:minor-latin'>cif</span></b></span> format or
1293the <span class=SpellE><b style='mso-bidi-font-weight:normal'><span
1294style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1295mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>xye</span></b></span>
1296format (angles in degrees) used by <span class=SpellE>Topas</span>, etc.<span
1297style='mso-spacerun:yes'>  </span>Change the file directory to <span
1298class=SpellE><b style='mso-bidi-font-weight:normal'><span style='font-family:
1299"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
1300minor-latin;mso-bidi-theme-font:minor-latin'>CWNeutron</span></b></span><b
1301style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1302mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1303minor-latin'>/data</span></b><span style='font-family:"Calibri",sans-serif;
1304mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1305minor-latin'> to find the file; you will need to change the file type to <b
1306style='mso-bidi-font-weight:normal'>All files (*.*)</b> to find the desired
1307file.</span></p>
1308
1309<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l0 level1 lfo2'><![if !supportLists]><span
1310style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>2.<span
1311style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Select
1312the <span class=SpellE><b style='mso-bidi-font-weight:normal'><span
1313style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1314mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>garnet.raw</span></b></span><span
1315style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1316mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'> data</span>
1317file in the first dialog and press <b style='mso-bidi-font-weight:normal'><span
1318style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1319mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Open</span></b>.
1320There will be a Dialog box asking <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-theme-font:minor-latin'>Is this the
1323file you want?</span></b> Press <b style='mso-bidi-font-weight:normal'><span
1324style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1325mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Yes</span></b>
1326button to proceed.</p>
1327
1328<p class=MsoListParagraphCxSpLast style='text-indent:-.25in;mso-list:l0 level1 lfo2'><![if !supportLists]><span
1329style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>3.<span
1330style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Select
1331the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1332mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1333minor-latin'>inst_d1a.prm</span></b> instrument parameter file in the second
1334dialog and press <b style='mso-bidi-font-weight:normal'><span style='font-family:
1335"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
1336minor-latin;mso-bidi-theme-font:minor-latin'>Open</span></b>.</p>
1337
1338<p class=MsoNormal>At this point the left side of <b style='mso-bidi-font-weight:
1339normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1340minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>GSAS-II
1341Data Window</span></b> (the <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-theme-font:minor-latin'>GSAS-II data
1344tree</span></b>) will have several entries and the plot window will show the
1345powder pattern</p>
1346
1347<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shapetype
1348 id="_x0000_t75" coordsize="21600,21600" o:spt="75" o:preferrelative="t"
1349 path="m@4@5l@4@11@9@11@9@5xe" filled="f" stroked="f">
1350 <v:stroke joinstyle="miter"/>
1351 <v:formulas>
1352  <v:f eqn="if lineDrawn pixelLineWidth 0"/>
1353  <v:f eqn="sum @0 1 0"/>
1354  <v:f eqn="sum 0 0 @1"/>
1355  <v:f eqn="prod @2 1 2"/>
1356  <v:f eqn="prod @3 21600 pixelWidth"/>
1357  <v:f eqn="prod @3 21600 pixelHeight"/>
1358  <v:f eqn="sum @0 0 1"/>
1359  <v:f eqn="prod @6 1 2"/>
1360  <v:f eqn="prod @7 21600 pixelWidth"/>
1361  <v:f eqn="sum @8 21600 0"/>
1362  <v:f eqn="prod @7 21600 pixelHeight"/>
1363  <v:f eqn="sum @10 21600 0"/>
1364 </v:formulas>
1365 <v:path o:extrusionok="f" gradientshapeok="t" o:connecttype="rect"/>
1366 <o:lock v:ext="edit" aspectratio="t"/>
1367</v:shapetype><v:shape id="Picture_x0020_22" o:spid="_x0000_i1045" type="#_x0000_t75"
1368 style='width:456pt;height:390.75pt;visibility:visible;mso-wrap-style:square'>
1369 <v:imagedata src="Neutron%20CW%20Powder%20Data_files/image001.png" o:title=""/>
1370</v:shape><![endif]--><![if !vml]><img width=608 height=521
1371src="Neutron%20CW%20Powder%20Data_files/image016.png" v:shapes="Picture_x0020_22"><![endif]></span></p>
1372
1373<h2>Step 2: Create the phase</h2>
1374
1375<p class=MsoNormal>Use the <b style='mso-bidi-font-weight:normal'><span
1376style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1377mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Data/Add
1378phase</span></b> menu item to begin creation of the new phase for this garnet;
1379enter a phase name in the dialog box, we assume ‘<b style='mso-bidi-font-weight:
1380normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1381minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>garnet</span></b>’.
1382The default phase information will immediately be displayed.</p>
1383
1384<p class=MsoNormal style='margin-left:.25in'><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1385 id="Picture_x0020_2" o:spid="_x0000_i1044" type="#_x0000_t75" style='width:443.25pt;
1386 height:284.25pt;visibility:visible;mso-wrap-style:square'>
1387 <v:imagedata src="Neutron%20CW%20Powder%20Data_files/image023.png" o:title=""/>
1388</v:shape><![endif]--><![if !vml]><img width=591 height=379
1389src="Neutron%20CW%20Powder%20Data_files/image017.png" v:shapes="Picture_x0020_2"><![endif]></span></p>
1390
1391<p class=MsoNormal>The<b style='mso-bidi-font-weight:normal'><span
1392style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1393mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'> General</span></b>
1394tab is visible; scroll bars can be used or you can resize the window to see the
1395rest of the data. The <b style='mso-bidi-font-weight:normal'><span
1396style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1397mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Phase type</span></b>
1398is correctly set to “<b style='mso-bidi-font-weight:normal'><span
1399style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1400mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>nuclear</span></b>”;
1401other options can be used for other structural problems (e.g. magnetic or
1402faulted). Press the space group box (shows “P 1”), and enter the space group ‘<b
1403style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1404mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1405minor-latin'>I a 3 d</span></b>’ (spaces between axial fields are required in
1406GSAS-II) in the popup window and press <b style='mso-bidi-font-weight:normal'><span
1407style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1408mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>OK</span></b>,
1409the space group information window will appear</p>
1410
1411<p class=MsoListParagraph><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1412 id="Picture_x0020_3" o:spid="_x0000_i1043" type="#_x0000_t75" style='width:259.5pt;
1413 height:275.25pt;visibility:visible;mso-wrap-style:square'>
1414 <v:imagedata src="Neutron%20CW%20Powder%20Data_files/image003.png" o:title=""/>
1415</v:shape><![endif]--><![if !vml]><img width=346 height=367
1416src="Neutron%20CW%20Powder%20Data_files/image003.png" v:shapes="Picture_x0020_3"><![endif]></span></p>
1417
1418<p class=MsoNormal>Press <b style='mso-bidi-font-weight:normal'><span
1419style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1420mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>OK</span></b>
1421to exit. The <b style='mso-bidi-font-weight:normal'><span style='font-family:
1422"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
1423minor-latin;mso-bidi-theme-font:minor-latin'>General</span></b> tab display
1424will change (principally changes in lattice parameter display). Enter the
1425lattice parameter for garnet (a=<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-theme-font:minor-latin'>12.19</span></b>)
1428in the appropriate field and press <b style='mso-bidi-font-weight:normal'><span
1429style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1430mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Enter</span></b>.
1431The display will change again to show the cell volume.</p>
1432
1433<p class=MsoNormal>Click on the <b style='mso-bidi-font-weight:normal'><span
1434style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1435mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Data</span></b>
1436tab and select <b style='mso-bidi-font-weight:normal'><span style='font-family:
1437"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
1438minor-latin;mso-bidi-theme-font:minor-latin'>Edit Phase/Add powder histograms</span></b>
1439in the menu for this window. A <b style='mso-bidi-font-weight:normal'><span
1440style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1441mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Use data</span></b>
1442window will appear with only one choice <b style='mso-bidi-font-weight:normal'><span
1443style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1444mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>PWDR <span
1445class=SpellE>garnet.raw</span>: BANK 1</span></b>. Select it and press <b
1446style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1447mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1448minor-latin'>OK</span></b>. The <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-theme-font:minor-latin'>Data</span></b>
1451tab will change<br>
1452<span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_4"
1453 o:spid="_x0000_i1042" type="#_x0000_t75" style='width:468pt;height:240.75pt;
1454 visibility:visible;mso-wrap-style:square'>
1455 <v:imagedata src="Neutron%20CW%20Powder%20Data_files/image025.png" o:title=""/>
1456</v:shape><![endif]--><![if !vml]><img width=624 height=321
1457src="Neutron%20CW%20Powder%20Data_files/image018.png" v:shapes="Picture_x0020_4"><![endif]></span></p>
1458
1459<p class=MsoNormal>This window is the home of parameters that are both phase
1460and data set dependent. These include phase fraction, crystallite size, <span
1461class=SpellE>mustrain</span> &amp; preferred orientation.</p>
1462
1463<h2>Step 3. Insert the atoms</h2>
1464
1465<p class=MsoNormal>Click on the <b style='mso-bidi-font-weight:normal'><span
1466style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1467mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Atoms</span></b>
1468tab; this is where you will insert the atoms for the garnet structure. The 6
1469sets of atom coordinates are:</p>
1470
1471<table class=MsoTableGrid border=1 cellspacing=0 cellpadding=0
1472 style='margin-left:30.2pt;border-collapse:collapse;border:none;mso-border-alt:
1473 solid windowtext .5pt;mso-yfti-tbllook:1184;mso-padding-alt:0in 5.4pt 0in 5.4pt'>
1474 <tr style='mso-yfti-irow:0;mso-yfti-firstrow:yes'>
1475  <td width=107 valign=top style='width:80.6pt;border:solid windowtext 1.0pt;
1476  mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'>
1477  <p class=MsoListParagraphCxSpFirst align=center style='margin-left:0in;
1478  mso-add-space:auto;text-align:center'>TYPE</p>
1479  </td>
1480  <td width=120 valign=top style='width:1.25in;border:solid windowtext 1.0pt;
1481  border-left:none;mso-border-left-alt:solid windowtext .5pt;mso-border-alt:
1482  solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'>
1483  <p class=MsoListParagraphCxSpMiddle align=center style='margin-left:0in;
1484  mso-add-space:auto;text-align:center'>X</p>
1485  </td>
1486  <td width=126 valign=top style='width:94.5pt;border:solid windowtext 1.0pt;
1487  border-left:none;mso-border-left-alt:solid windowtext .5pt;mso-border-alt:
1488  solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'>
1489  <p class=MsoListParagraphCxSpMiddle align=center style='margin-left:0in;
1490  mso-add-space:auto;text-align:center'>Y</p>
1491  </td>
1492  <td width=114 valign=top style='width:85.5pt;border:solid windowtext 1.0pt;
1493  border-left:none;mso-border-left-alt:solid windowtext .5pt;mso-border-alt:
1494  solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'>
1495  <p class=MsoListParagraphCxSpLast align=center style='margin-left:0in;
1496  mso-add-space:auto;text-align:center'>Z</p>
1497  </td>
1498 </tr>
1499 <tr style='mso-yfti-irow:1'>
1500  <td width=107 valign=top style='width:80.6pt;border:solid windowtext 1.0pt;
1501  border-top:none;mso-border-top-alt:solid windowtext .5pt;mso-border-alt:solid windowtext .5pt;
1502  padding:0in 5.4pt 0in 5.4pt'>
1503  <p class=MsoListParagraphCxSpFirst align=center style='margin-left:0in;
1504  mso-add-space:auto;text-align:center'>Y</p>
1505  </td>
1506  <td width=120 valign=top style='width:1.25in;border-top:none;border-left:
1507  none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt;
1508  mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt;
1509  mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'>
1510  <p class=MsoListParagraphCxSpMiddle align=center style='margin-left:0in;
1511  mso-add-space:auto;text-align:center'>0.12500</p>
1512  </td>
1513  <td width=126 valign=top style='width:94.5pt;border-top:none;border-left:
1514  none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt;
1515  mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt;
1516  mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'>
1517  <p class=MsoListParagraphCxSpMiddle align=center style='margin-left:0in;
1518  mso-add-space:auto;text-align:center'>0. 00000</p>
1519  </td>
1520  <td width=114 valign=top style='width:85.5pt;border-top:none;border-left:
1521  none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt;
1522  mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt;
1523  mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'>
1524  <p class=MsoListParagraphCxSpLast align=center style='margin-left:0in;
1525  mso-add-space:auto;text-align:center'>0. 25000</p>
1526  </td>
1527 </tr>
1528 <tr style='mso-yfti-irow:2'>
1529  <td width=107 valign=top style='width:80.6pt;border:solid windowtext 1.0pt;
1530  border-top:none;mso-border-top-alt:solid windowtext .5pt;mso-border-alt:solid windowtext .5pt;
1531  padding:0in 5.4pt 0in 5.4pt'>
1532  <p class=MsoListParagraphCxSpFirst align=center style='margin-left:0in;
1533  mso-add-space:auto;text-align:center'>FE</p>
1534  </td>
1535  <td width=120 valign=top style='width:1.25in;border-top:none;border-left:
1536  none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt;
1537  mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt;
1538  mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'>
1539  <p class=MsoListParagraphCxSpMiddle align=center style='margin-left:0in;
1540  mso-add-space:auto;text-align:center'>0.00000</p>
1541  </td>
1542  <td width=126 valign=top style='width:94.5pt;border-top:none;border-left:
1543  none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt;
1544  mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt;
1545  mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'>
1546  <p class=MsoListParagraphCxSpMiddle align=center style='margin-left:0in;
1547  mso-add-space:auto;text-align:center'>0.00000</p>
1548  </td>
1549  <td width=114 valign=top style='width:85.5pt;border-top:none;border-left:
1550  none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt;
1551  mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt;
1552  mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'>
1553  <p class=MsoListParagraphCxSpLast align=center style='margin-left:0in;
1554  mso-add-space:auto;text-align:center'>0.00000</p>
1555  </td>
1556 </tr>
1557 <tr style='mso-yfti-irow:3'>
1558  <td width=107 valign=top style='width:80.6pt;border:solid windowtext 1.0pt;
1559  border-top:none;mso-border-top-alt:solid windowtext .5pt;mso-border-alt:solid windowtext .5pt;
1560  padding:0in 5.4pt 0in 5.4pt'>
1561  <p class=MsoListParagraphCxSpFirst align=center style='margin-left:0in;
1562  mso-add-space:auto;text-align:center'>AL</p>
1563  </td>
1564  <td width=120 valign=top style='width:1.25in;border-top:none;border-left:
1565  none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt;
1566  mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt;
1567  mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'>
1568  <p class=MsoListParagraphCxSpMiddle align=center style='margin-left:0in;
1569  mso-add-space:auto;text-align:center'>0.00000</p>
1570  </td>
1571  <td width=126 valign=top style='width:94.5pt;border-top:none;border-left:
1572  none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt;
1573  mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt;
1574  mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'>
1575  <p class=MsoListParagraphCxSpMiddle align=center style='margin-left:0in;
1576  mso-add-space:auto;text-align:center'>0.00000</p>
1577  </td>
1578  <td width=114 valign=top style='width:85.5pt;border-top:none;border-left:
1579  none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt;
1580  mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt;
1581  mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'>
1582  <p class=MsoListParagraphCxSpLast align=center style='margin-left:0in;
1583  mso-add-space:auto;text-align:center'>0.00000</p>
1584  </td>
1585 </tr>
1586 <tr style='mso-yfti-irow:4'>
1587  <td width=107 valign=top style='width:80.6pt;border:solid windowtext 1.0pt;
1588  border-top:none;mso-border-top-alt:solid windowtext .5pt;mso-border-alt:solid windowtext .5pt;
1589  padding:0in 5.4pt 0in 5.4pt'>
1590  <p class=MsoListParagraphCxSpFirst align=center style='margin-left:0in;
1591  mso-add-space:auto;text-align:center'>AL</p>
1592  </td>
1593  <td width=120 valign=top style='width:1.25in;border-top:none;border-left:
1594  none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt;
1595  mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt;
1596  mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'>
1597  <p class=MsoListParagraphCxSpMiddle align=center style='margin-left:0in;
1598  mso-add-space:auto;text-align:center'>0.37500</p>
1599  </td>
1600  <td width=126 valign=top style='width:94.5pt;border-top:none;border-left:
1601  none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt;
1602  mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt;
1603  mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'>
1604  <p class=MsoListParagraphCxSpMiddle align=center style='margin-left:0in;
1605  mso-add-space:auto;text-align:center'>0.00000</p>
1606  </td>
1607  <td width=114 valign=top style='width:85.5pt;border-top:none;border-left:
1608  none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt;
1609  mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt;
1610  mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'>
1611  <p class=MsoListParagraphCxSpLast align=center style='margin-left:0in;
1612  mso-add-space:auto;text-align:center'>0.25000</p>
1613  </td>
1614 </tr>
1615 <tr style='mso-yfti-irow:5'>
1616  <td width=107 valign=top style='width:80.6pt;border:solid windowtext 1.0pt;
1617  border-top:none;mso-border-top-alt:solid windowtext .5pt;mso-border-alt:solid windowtext .5pt;
1618  padding:0in 5.4pt 0in 5.4pt'>
1619  <p class=MsoListParagraphCxSpFirst align=center style='margin-left:0in;
1620  mso-add-space:auto;text-align:center'>FE</p>
1621  </td>
1622  <td width=120 valign=top style='width:1.25in;border-top:none;border-left:
1623  none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt;
1624  mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt;
1625  mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'>
1626  <p class=MsoListParagraphCxSpMiddle align=center style='margin-left:0in;
1627  mso-add-space:auto;text-align:center'>0.37500</p>
1628  </td>
1629  <td width=126 valign=top style='width:94.5pt;border-top:none;border-left:
1630  none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt;
1631  mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt;
1632  mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'>
1633  <p class=MsoListParagraphCxSpMiddle align=center style='margin-left:0in;
1634  mso-add-space:auto;text-align:center'>0.00000</p>
1635  </td>
1636  <td width=114 valign=top style='width:85.5pt;border-top:none;border-left:
1637  none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt;
1638  mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt;
1639  mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'>
1640  <p class=MsoListParagraphCxSpLast align=center style='margin-left:0in;
1641  mso-add-space:auto;text-align:center'>0.25000</p>
1642  </td>
1643 </tr>
1644 <tr style='mso-yfti-irow:6;mso-yfti-lastrow:yes'>
1645  <td width=107 valign=top style='width:80.6pt;border:solid windowtext 1.0pt;
1646  border-top:none;mso-border-top-alt:solid windowtext .5pt;mso-border-alt:solid windowtext .5pt;
1647  padding:0in 5.4pt 0in 5.4pt'>
1648  <p class=MsoListParagraphCxSpFirst align=center style='margin-left:0in;
1649  mso-add-space:auto;text-align:center'>O</p>
1650  </td>
1651  <td width=120 valign=top style='width:1.25in;border-top:none;border-left:
1652  none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt;
1653  mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt;
1654  mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'>
1655  <p class=MsoListParagraphCxSpMiddle align=center style='margin-left:0in;
1656  mso-add-space:auto;text-align:center'>-0.03000</p>
1657  </td>
1658  <td width=126 valign=top style='width:94.5pt;border-top:none;border-left:
1659  none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt;
1660  mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt;
1661  mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'>
1662  <p class=MsoListParagraphCxSpMiddle align=center style='margin-left:0in;
1663  mso-add-space:auto;text-align:center'>0.05000</p>
1664  </td>
1665  <td width=114 valign=top style='width:85.5pt;border-top:none;border-left:
1666  none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt;
1667  mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt;
1668  mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'>
1669  <p class=MsoListParagraphCxSpLast align=center style='margin-left:0in;
1670  mso-add-space:auto;text-align:center'>0.15000</p>
1671  </td>
1672 </tr>
1673</table>
1674
1675<p class=MsoNormal>To begin use the <b style='mso-bidi-font-weight:normal'><span
1676style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1677mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Edit/Append
1678atom</span></b> in the menu on the <b style='mso-bidi-font-weight:normal'><span
1679style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1680mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Atoms</span></b>
1681tab 6 times to create the default set of atom places in the table; the table
1682will look like</p>
1683
1684<p class=MsoNormal style='text-indent:.5in'><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1685 id="Picture_x0020_5" o:spid="_x0000_i1041" type="#_x0000_t75" style='width:430.5pt;
1686 height:152.25pt;visibility:visible;mso-wrap-style:square'>
1687 <v:imagedata src="Neutron%20CW%20Powder%20Data_files/image027.png" o:title=""/>
1688</v:shape><![endif]--><![if !vml]><img width=574 height=203
1689src="Neutron%20CW%20Powder%20Data_files/image020.png" v:shapes="Picture_x0020_5"><![endif]></span></p>
1690
1691<p class=MsoNormal>Then for each atom to be inserted, double click on the “<b
1692style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1693mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1694minor-latin'>H</span></b>” in the <b style='mso-bidi-font-weight:normal'><span
1695style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1696mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Type</span></b>
1697column; a Periodic Table will appear</p>
1698
1699<p class=MsoNormal style='text-indent:.5in'><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1700 id="Picture_x0020_6" o:spid="_x0000_i1040" type="#_x0000_t75" style='width:430.5pt;
1701 height:125.25pt;visibility:visible;mso-wrap-style:square'>
1702 <v:imagedata src="Neutron%20CW%20Powder%20Data_files/image029.png" o:title=""/>
1703</v:shape><![endif]--><![if !vml]><img width=574 height=167
1704src="Neutron%20CW%20Powder%20Data_files/image022.png" v:shapes="Picture_x0020_6"><![endif]></span></p>
1705
1706<p class=MsoNormal>Each element has a small pull down selection for the
1707possible valences (usually choose the “zero” one). Select “<b style='mso-bidi-font-weight:
1708normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1709minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Y</span></b>”,
1710the Table will vanish and the <b style='mso-bidi-font-weight:normal'><span
1711style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1712mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Name</span></b>
1713and <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1714mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1715minor-latin'>Type</span></b> for that atom will change. Then enter the values
1716for <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1717mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1718minor-latin'>x</span></b>, <b style='mso-bidi-font-weight:normal'><span
1719style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1720mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>y</span></b>
1721and <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1722mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1723minor-latin'>z</span></b>; you can use Tab to move to the next one. You may use
1724fractions for the atom coordinates (e.g. 1/4, 3/8). Do this for each atom in
1725the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1726mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1727minor-latin'>Atoms</span></b> table. NB: be careful about the signs for the
1728O-atom positions. You can leave both <span class=SpellE><b style='mso-bidi-font-weight:
1729normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1730minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>frac</span></b></span>
1731and <span class=SpellE><b style='mso-bidi-font-weight:normal'><span
1732style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1733mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Uiso</span></b></span>
1734at the default values. Your result should look like</p>
1735
1736<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1737 id="Picture_x0020_23" o:spid="_x0000_i1039" type="#_x0000_t75" style='width:468pt;
1738 height:153pt;visibility:visible;mso-wrap-style:square'>
1739 <v:imagedata src="Neutron%20CW%20Powder%20Data_files/image007.png" o:title=""/>
1740</v:shape><![endif]--><![if !vml]><img width=624 height=204
1741src="Neutron%20CW%20Powder%20Data_files/image024.png" v:shapes="Picture_x0020_23"><![endif]></span><br
1742clear=all>
1743You can now do your first Rietveld refinement on this problem. To do this, do <b
1744style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1745mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1746minor-latin'>Calculate/Refine</span></b> in the left side of the menu; a file
1747dialog will ask you for a name for this project; you can change the directory
1748if you wish. We assume the name “<b style='mso-bidi-font-weight:normal'><span
1749style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1750mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>YAG</span></b>”;
1751the current project will be saved as <span class=SpellE><b style='mso-bidi-font-weight:
1752normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1753minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>YAG.gpx</span></b></span>
1754and the first backup file (<b style='mso-bidi-font-weight:normal'><span
1755style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1756mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>YAG.bak0.gpx</span></b>)
1757will also be created and then the Rietveld refinement will be performed. By
1758default, only the histogram scale factor (found under <b style='mso-bidi-font-weight:
1759normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1760minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Sample
1761Parameters</span></b> for <b style='mso-bidi-font-weight:normal'><span
1762style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1763mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>PWDR <span
1764class=SpellE>garnet.raw</span>: BANK1</span></b> in the <b style='mso-bidi-font-weight:
1765normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1766minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>GSAS-II
1767data tree</span></b>) and 3 background coefficients are refined. The resulting
1768powder pattern</p>
1769
1770<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1771 id="Picture_x0020_8" o:spid="_x0000_i1038" type="#_x0000_t75" style='width:465pt;
1772 height:333pt;visibility:visible;mso-wrap-style:square'>
1773 <v:imagedata src="Neutron%20CW%20Powder%20Data_files/image008.png" o:title=""/>
1774</v:shape><![endif]--><![if !vml]><img width=620 height=444
1775src="Neutron%20CW%20Powder%20Data_files/image026.png" v:shapes="Picture_x0020_8"><![endif]></span></p>
1776
1777<p class=MsoNormal><span class=GramE>shows</span> a pretty poor fit (<span
1778class=SpellE>Rwp</span> ~39%) and details can be found in the <span
1779class=SpellE><b style='mso-bidi-font-weight:normal'><span style='font-family:
1780"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
1781minor-latin;mso-bidi-theme-font:minor-latin'>YAG.lst</span></b></span> file.
1782What appears to be in error includes some structural features (I’d first
1783suspect site fractions for the Fe/Al sites) and something about the peak
1784positions (may be lattice parameter). We can introduce all these parameters
1785now.</p>
1786
1787<p class=MsoListParagraphCxSpFirst style='text-indent:-.25in;mso-list:l1 level1 lfo4'><![if !supportLists]><span
1788style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span
1789style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Go
1790to <b style='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-theme-font:
1792minor-latin'>Phases/garnet</span></b> and check <b style='mso-bidi-font-weight:
1793normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1794minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Refine
1795unit cell</span></b> in the <b style='mso-bidi-font-weight:normal'><span
1796style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1797mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>General</span></b>
1798tab.</p>
1799
1800<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l1 level1 lfo4'><![if !supportLists]><span
1801style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>2.<span
1802style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Next
1803go to <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1804mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1805minor-latin'>Constraints</span></b> in the main part of the <b
1806style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1807mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1808minor-latin'>GSAS-II data tree</span></b> (near the top). You will see an empty
1809window with 3 tabs; <b style='mso-bidi-font-weight:normal'><span
1810style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1811mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Phase</span></b>
1812is the one you want. Select <b style='mso-bidi-font-weight:normal'><span
1813style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1814mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Edit Constr<span
1815class=GramE>./</span>Add equivalence</span></b> from the menu. You will see the
1816following new window</p>
1817
1818<p class=MsoListParagraphCxSpMiddle><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1819 id="Picture_x0020_28" o:spid="_x0000_i1037" type="#_x0000_t75" style='width:423pt;
1820 height:270pt;visibility:visible;mso-wrap-style:square'>
1821 <v:imagedata src="Neutron%20CW%20Powder%20Data_files/image033.png" o:title=""/>
1822</v:shape><![endif]--><![if !vml]><img width=564 height=360
1823src="Neutron%20CW%20Powder%20Data_files/image028.png" v:shapes="Picture_x0020_28"><![endif]></span></p>
1824
1825<p class=MsoListParagraphCxSpMiddle><span class=GramE>select</span> <b
1826style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1827mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1828minor-latin'>0::AUiso:1 for Fe2…</span></b> and press <b style='mso-bidi-font-weight:
1829normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1830minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>OK</span></b>;
1831a new window will appear</p>
1832
1833<p class=MsoListParagraphCxSpMiddle><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1834 id="Picture_x0020_10" o:spid="_x0000_i1036" type="#_x0000_t75" style='width:423.75pt;
1835 height:202.5pt;visibility:visible;mso-wrap-style:square'>
1836 <v:imagedata src="Neutron%20CW%20Powder%20Data_files/image034.png" o:title=""/>
1837</v:shape><![endif]--><![if !vml]><img width=565 height=270
1838src="Neutron%20CW%20Powder%20Data_files/image030.png" v:shapes="Picture_x0020_10"><![endif]></span></p>
1839
1840<p class=MsoListParagraphCxSpMiddle><span class=GramE>select</span> <b
1841style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1842mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1843minor-latin'>0::AUiso:2 for Al3</span></b> and press <b style='mso-bidi-font-weight:
1844normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1845minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>OK</span></b>.
1846That will form the first equivalence you need between the Fe and Al atoms that
1847occupy the atom site at 0,0,0 in the cell. This shows up in the <b
1848style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1849mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1850minor-latin'>Constraints</span></b> window.</p>
1851
1852<p class=MsoListParagraphCxSpMiddle><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1853 id="Picture_x0020_30" o:spid="_x0000_i1035" type="#_x0000_t75" style='width:416.25pt;
1854 height:147pt;visibility:visible;mso-wrap-style:square'>
1855 <v:imagedata src="Neutron%20CW%20Powder%20Data_files/image036.png" o:title=""/>
1856</v:shape><![endif]--><![if !vml]><img width=555 height=196
1857src="Neutron%20CW%20Powder%20Data_files/image031.png" v:shapes="Picture_x0020_30"><![endif]></span></p>
1858
1859<p class=MsoListParagraphCxSpMiddle>Now do the same for the atoms <b
1860style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1861mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1862minor-latin'>0:<span class=GramE>:AUiso:3</span> for Al4</span></b> and <b
1863style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1864mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1865minor-latin'>0::AUiso:4 for Fe5</span></b> to make that pair of atoms have the
1866same <span class=SpellE>Uiso</span>.</p>
1867
1868<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l1 level1 lfo4'><![if !supportLists]><span
1869style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>3.<span
1870style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Next
1871select <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1872mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1873minor-latin'>Edit Constr<span class=GramE>./</span>Add constraint equation</span></b>.
1874A now familiar window will appear; select <b style='mso-bidi-font-weight:normal'><span
1875style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1876mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>0:<span
1877class=GramE>:Afrac:1</span> for Fe2</span></b> and press OK. Again you will see
1878the same second window; select <b style='mso-bidi-font-weight:normal'><span
1879style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1880mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>0:<span
1881class=GramE>:Afrac:2</span> for Al3</span></b> and press <b style='mso-bidi-font-weight:
1882normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1883minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>OK</span></b>.
1884Do the same thing for <b style='mso-bidi-font-weight:normal'><span
1885style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1886mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>0:<span
1887class=GramE>:Afrac:3</span> for Al4</span></b> – you may have to scroll down
1888the list to see this – and <b style='mso-bidi-font-weight:normal'><span
1889style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1890mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>0::Afrac:4
1891for Fe5</span></b>. When done the <b style='mso-bidi-font-weight:normal'><span
1892style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1893mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Constraints</span></b>
1894window should look like</p>
1895
1896<p class=MsoListParagraphCxSpMiddle><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1897 id="Picture_x0020_31" o:spid="_x0000_i1034" type="#_x0000_t75" style='width:421.5pt;
1898 height:149.25pt;visibility:visible;mso-wrap-style:square'>
1899 <v:imagedata src="Neutron%20CW%20Powder%20Data_files/image038.png" o:title=""/>
1900</v:shape><![endif]--><![if !vml]><img width=562 height=199
1901src="Neutron%20CW%20Powder%20Data_files/image032.png" v:shapes="Picture_x0020_31"><![endif]></span></p>
1902
1903<p class=MsoListParagraphCxSpMiddle>This process set the
1904equivalences/constraints for the two Fe/Al sites in the garnet so that
1905refinement of <span class=SpellE><b style='mso-bidi-font-weight:normal'><span
1906style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1907mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>frac</span></b></span>
1908and <span class=SpellE><b style='mso-bidi-font-weight:normal'><span
1909style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1910mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Uiso</span></b></span>
1911will succeed. GSAS-II constraints will correct the site fractions and <span
1912class=SpellE>Uiso</span> values so that they conform to the constraints as
1913written. You need not be concerned about their starting values beforehand. Also
1914note the way each parameter was named; the general form is <b style='mso-bidi-font-weight:
1915normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1916minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>p:h:name:num</span></b>
1917where <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1918mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1919minor-latin'>p</span></b> is a phase number, <b style='mso-bidi-font-weight:
1920normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1921minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>h</span></b>
1922is a histogram number, <b style='mso-bidi-font-weight:normal'><span
1923style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1924mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>name</span></b>
1925is the parameter name and <span class=SpellE><b style='mso-bidi-font-weight:
1926normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1927minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>num</span></b></span>
1928is an optional number (e.g. an atom number).</p>
1929
1930<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l1 level1 lfo4'><![if !supportLists]><span
1931style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>4.<span
1932style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Go
1933to the <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-theme-font:
1935minor-latin'>Phases/garnet</span></b> item in the <b style='mso-bidi-font-weight:
1936normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1937minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>GSAS-II
1938data tree</span></b> and select the <b style='mso-bidi-font-weight:normal'><span
1939style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1940mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Atoms</span></b>
1941tab. Note the <span class=SpellE><b style='mso-bidi-font-weight:normal'><span
1942style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1943mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>frac</span></b></span>
1944values are unchanged from what you originally entered. Don’t worry, they will
1945be corrected in the next refinement. We now have to set the refinement of <span
1946class=SpellE><b style='mso-bidi-font-weight:normal'><span style='font-family:
1947"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
1948minor-latin;mso-bidi-theme-font:minor-latin'>frac</span></b></span> for the
1949Fe/Al sites. There are many ways to do this, we will show you one method now.
1950Select row <b style='mso-bidi-font-weight:normal'><span style='font-family:
1951"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
1952minor-latin;mso-bidi-theme-font:minor-latin'>1</span></b> for Fe(2) and then
1953holding the Ctrl key down select rows <b style='mso-bidi-font-weight:normal'><span
1954style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1955mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>2-4</span></b>;
1956they will appear all blue or gray. Next select <b style='mso-bidi-font-weight:
1957normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1958minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Edit
1959Atoms/On selected atoms…/Refine selected;</span></b> a new window will appear</p>
1960
1961<p class=MsoListParagraphCxSpMiddle><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1962 id="Picture_x0020_32" o:spid="_x0000_i1033" type="#_x0000_t75" style='width:171.75pt;
1963 height:150pt;visibility:visible;mso-wrap-style:square'>
1964 <v:imagedata src="Neutron%20CW%20Powder%20Data_files/image040.png" o:title=""/>
1965</v:shape><![endif]--><![if !vml]><img width=229 height=200
1966src="Neutron%20CW%20Powder%20Data_files/image040.png" v:shapes="Picture_x0020_32"><![endif]></span><span
1967style='mso-spacerun:yes'> </span></p>
1968
1969<p class=MsoListParagraphCxSpMiddle>For now select <b style='mso-bidi-font-weight:
1970normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1971minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>F
1972– site fraction</span></b>. You could select all three, GSAS-II would refine <span
1973class=SpellE><b style='mso-bidi-font-weight:normal'><span style='font-family:
1974"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
1975minor-latin;mso-bidi-theme-font:minor-latin'>frac</span></b></span> &amp; <span
1976class=SpellE><b style='mso-bidi-font-weight:normal'><span style='font-family:
1977"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
1978minor-latin;mso-bidi-theme-font:minor-latin'>Uiso</span></b></span> but not the
1979coordinates as they are fixed as special positions in this case. The <b
1980style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1981mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1982minor-latin'>Atom</span></b> window will have an <b style='mso-bidi-font-weight:
1983normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1984minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>F</span></b>
1985in the refine column each of these atoms.</p>
1986
1987<p class=MsoListParagraphCxSpLast><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1988 id="Picture_x0020_33" o:spid="_x0000_i1032" type="#_x0000_t75" style='width:425.25pt;
1989 height:150.75pt;visibility:visible;mso-wrap-style:square'>
1990 <v:imagedata src="Neutron%20CW%20Powder%20Data_files/image041.png" o:title=""/>
1991</v:shape><![endif]--><![if !vml]><img width=567 height=201
1992src="Neutron%20CW%20Powder%20Data_files/image035.png" v:shapes="Picture_x0020_33"><![endif]></span><span
1993style='mso-spacerun:yes'> </span></p>
1994
1995<p class=MsoNormal>You are now ready for your second Rietveld refinement;
1996select <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1997mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1998minor-latin'>Calculate/Refine</span></b> from the left side of the menu bar.
1999There is now a much better fit with <span class=SpellE>Rwp</span> ~12% and a
2000powder pattern that looks like (select PWDR <span class=SpellE>garnet.raw</span>
2001from the GSAS-II data tree to see it)</p>
2002
2003<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2004 id="Picture_x0020_29" o:spid="_x0000_i1031" type="#_x0000_t75" style='width:457.5pt;
2005 height:392.25pt;visibility:visible;mso-wrap-style:square'>
2006 <v:imagedata src="Neutron%20CW%20Powder%20Data_files/image015.png" o:title=""/>
2007</v:shape><![endif]--><![if !vml]><img width=610 height=523
2008src="Neutron%20CW%20Powder%20Data_files/image037.png" v:shapes="Picture_x0020_29"><![endif]></span></p>
2009
2010<p class=MsoNormal>There appears to be some differences in peak intensities and
2011an interesting offset at the low end of the pattern. Let us add the remaining
2012atom parameters (<span class=SpellE>Uiso</span> for each and the O(xyz)
2013parameters. Go to <b style='mso-bidi-font-weight:normal'><span
2014style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2015mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Phases/garnet</span></b>
2016and select the <b style='mso-bidi-font-weight:normal'><span style='font-family:
2017"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
2018minor-latin;mso-bidi-theme-font:minor-latin'>Atoms</span></b> tab.</p>
2019
2020<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2021 id="Picture_x0020_24" o:spid="_x0000_i1030" type="#_x0000_t75" style='width:458.25pt;
2022 height:165.75pt;visibility:visible;mso-wrap-style:square'>
2023 <v:imagedata src="Neutron%20CW%20Powder%20Data_files/image014.png" o:title=""/>
2024</v:shape><![endif]--><![if !vml]><img width=611 height=221
2025src="Neutron%20CW%20Powder%20Data_files/image039.png" v:shapes="Picture_x0020_24"><![endif]></span></p>
2026
2027<p class=MsoNormal>Notice that the <span class=SpellE><b style='mso-bidi-font-weight:
2028normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2029minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>frac</span></b></span>
2030values for the Fe/Al atoms now conform to the constraints. For each atom in
2031turn, double click on the refine box. A pull down list will appear, select <b
2032style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2033mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2034minor-latin'>U</span></b> for the Y atom, <b style='mso-bidi-font-weight:normal'><span
2035style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2036mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>FU</span></b>
2037for Fe/Al atoms and <b style='mso-bidi-font-weight:normal'><span
2038style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2039mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>XU</span></b>
2040for the O atom. Your list should look like</p>
2041
2042<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2043 id="Picture_x0020_25" o:spid="_x0000_i1029" type="#_x0000_t75" style='width:459.75pt;
2044 height:166.5pt;visibility:visible;mso-wrap-style:square'>
2045 <v:imagedata src="Neutron%20CW%20Powder%20Data_files/image044.png" o:title=""/>
2046</v:shape><![endif]--><![if !vml]><img width=613 height=222
2047src="Neutron%20CW%20Powder%20Data_files/image042.png" v:shapes="Picture_x0020_25"><![endif]></span></p>
2048
2049<p class=MsoNormal><span class=GramE>when</span> done. Now you can do your
2050third Rietveld refinement; select <b style='mso-bidi-font-weight:normal'><span
2051style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2052mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Calculate/Refine</span></b>.
2053The resulting fit is</p>
2054
2055<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2056 id="Picture_x0020_40" o:spid="_x0000_i1028" type="#_x0000_t75" style='width:458.25pt;
2057 height:350.25pt;visibility:visible;mso-wrap-style:square'>
2058 <v:imagedata src="Neutron%20CW%20Powder%20Data_files/image019.png" o:title=""/>
2059</v:shape><![endif]--><![if !vml]><img width=611 height=467
2060src="Neutron%20CW%20Powder%20Data_files/image050.png" v:shapes="Picture_x0020_40"><![endif]></span></p>
2061
2062<p class=MsoNormal>with <span class=SpellE>Rwp</span> ~10%. There is still an
2063apparent peak offset at the ends of the pattern and perhaps some misfit of the
2064peak widths.</p>
2065
2066<p class=MsoNormal>The latter are determined by the U, V &amp; W parameters
2067found in the <b style='mso-bidi-font-weight:normal'><span style='font-family:
2068"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
2069minor-latin;mso-bidi-theme-font:minor-latin'>PWDR <span class=SpellE>garnet.raw</span>:
2070BANK1/Instrument Parameters</span></b> window. Go there and select their <b
2071style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2072mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Refine?</span></b>
2073flags. Next go to <b style='mso-bidi-font-weight:normal'><span
2074style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2075mso-hansi-theme-font:minor-latin'>Sample Parameters</span></b>.</p>
2076
2077<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2078 id="Picture_x0020_26" o:spid="_x0000_i1027" type="#_x0000_t75" style='width:468pt;
2079 height:169.5pt;visibility:visible;mso-wrap-style:square'>
2080 <v:imagedata src="Neutron%20CW%20Powder%20Data_files/image046.png" o:title=""/>
2081</v:shape><![endif]--><![if !vml]><img width=624 height=226
2082src="Neutron%20CW%20Powder%20Data_files/image051.png" v:shapes="Picture_x0020_26"><![endif]></span></p>
2083
2084<p class=MsoNormal>Notice that the Histogram scale factor is already being
2085refined. Now you will want to refine both <b style='mso-bidi-font-weight:normal'><span
2086style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2087mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Sample X
2088displacement</span></b> and <b style='mso-bidi-font-weight:normal'><span
2089style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2090mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Sample Y
2091displacement</span></b>. The values will be in <span style='font-family:Symbol'>m</span>m
2092if the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2093mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2094minor-latin'>Goniometer radius</span></b> is correct; enter 650 for that value.
2095Now you can do another Rietveld refinement; the fit</p>
2096
2097<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2098 id="Picture_x0020_42" o:spid="_x0000_i1026" type="#_x0000_t75" style='width:468pt;
2099 height:357.75pt;visibility:visible;mso-wrap-style:square'>
2100 <v:imagedata src="Neutron%20CW%20Powder%20Data_files/image021.png" o:title=""/>
2101</v:shape><![endif]--><![if !vml]><img width=624 height=477
2102src="Neutron%20CW%20Powder%20Data_files/image052.png" v:shapes="Picture_x0020_42"><![endif]></span></p>
2103
2104<p class=MsoNormal>is nearly perfect! <span class=SpellE>Rwp</span> = 5.18%.
2105You can look at the <span class=SpellE><b style='mso-bidi-font-weight:normal'><span
2106style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2107mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>YAG.lst</span></b></span>
2108output file for all the parameters and their respective <span class=SpellE>esds</span>.
2109I’ve pasted some of my results in below for you to compare.</p>
2110
2111<p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'>Refinement
2112results:<o:p></o:p></span></p>
2113
2114<p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'>---------------------------------------------------------------------------------------------------------------------------------------<o:p></o:p></span></p>
2115
2116<p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'><span
2117style='mso-spacerun:yes'> </span>Number of function calls: <span class=GramE>7<span
2118style='mso-spacerun:yes'>  </span>Number</span> of observations:<span
2119style='mso-spacerun:yes'>  </span>2677<span style='mso-spacerun:yes'> 
2120</span>Number of parameters:<span style='mso-spacerun:yes'>  </span>20<o:p></o:p></span></p>
2121
2122<p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'><span
2123style='mso-spacerun:yes'> </span>Refinement time =<span
2124style='mso-spacerun:yes'>    </span>3.448s,<span style='mso-spacerun:yes'>   
2125</span>0.862s/cycle, for 4 cycles<o:p></o:p></span></p>
2126
2127<p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'><span
2128style='mso-spacerun:yes'> </span><span class=SpellE>wR</span> =<span
2129style='mso-spacerun:yes'>    </span>5.18%, chi**2 =<span
2130style='mso-spacerun:yes'>      </span>10072.9, reduced chi**2 =<span
2131style='mso-spacerun:yes'>   </span>3.79<o:p></o:p></span></p>
2132
2133<p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'>----------------------------------------------------------------------------------------------------------------------------------<o:p></o:p></span></p>
2134
2135<p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'>Variables
2136generated by constraints<o:p></o:p></span></p>
2137
2138<p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'><o:p>&nbsp;</o:p></span></p>
2139
2140<p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'><span
2141style='mso-spacerun:yes'> </span>name<span style='mso-spacerun:yes'> 
2142</span>:<span style='mso-spacerun:yes'>     </span>0::AUiso:1<span
2143style='mso-spacerun:yes'>     </span>0::AUiso:3<span
2144style='mso-spacerun:yes'>          </span>0::A0<span
2145style='mso-spacerun:yes'>      </span>::constr0<span
2146style='mso-spacerun:yes'>      </span>::constr1<o:p></o:p></span></p>
2147
2148<p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'><span
2149style='mso-spacerun:yes'> </span><span class=GramE>value :</span><span
2150style='mso-spacerun:yes'>         </span>0.0035<span
2151style='mso-spacerun:yes'>        </span>-0.0004<span
2152style='mso-spacerun:yes'>         </span>0.0067<span
2153style='mso-spacerun:yes'>       </span><span
2154style='mso-spacerun:yes'> </span>-0.1083<span style='mso-spacerun:yes'>       
2155</span>-0.2843<o:p></o:p></span></p>
2156
2157<p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'><span
2158style='mso-spacerun:yes'> </span><span class=GramE>sig</span><span
2159style='mso-spacerun:yes'>   </span>:<span style='mso-spacerun:yes'>        
2160</span>0.0006<span style='mso-spacerun:yes'>         </span>0.0007<span
2161style='mso-spacerun:yes'>         </span>0.0000<span
2162style='mso-spacerun:yes'>         </span>0.0127<span
2163style='mso-spacerun:yes'>         </span>0.0104<o:p></o:p></span></p>
2164
2165<p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'><o:p>&nbsp;</o:p></span></p>
2166
2167<p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'><span
2168style='mso-spacerun:yes'> </span>Phases:<o:p></o:p></span></p>
2169
2170<p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'><span
2171style='mso-spacerun:yes'> </span>Result for phase:<span
2172style='mso-spacerun:yes'>  </span>garnet<o:p></o:p></span></p>
2173
2174<p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'><span
2175style='mso-spacerun:yes'> </span>Reciprocal metric tensor: <o:p></o:p></span></p>
2176
2177<p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'><span
2178style='mso-spacerun:yes'>  </span><span class=GramE>names :</span><span
2179style='mso-spacerun:yes'>            </span>A11<span
2180style='mso-spacerun:yes'>            </span>A22<span
2181style='mso-spacerun:yes'>            </span>A33<span
2182style='mso-spacerun:yes'>            </span>A12<span
2183style='mso-spacerun:yes'>            </span>A13<span
2184style='mso-spacerun:yes'>            </span>A23<o:p></o:p></span></p>
2185
2186<p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'><span
2187style='mso-spacerun:yes'>  </span>values:<span style='mso-spacerun:yes'>   
2188</span>0.006738782<span style='mso-spacerun:yes'>    </span>0.006738782<span
2189style='mso-spacerun:yes'>    </span>0.006738782<span
2190style='mso-spacerun:yes'>    </span>0.000000000<span
2191style='mso-spacerun:yes'>    </span>0.000000000<span
2192style='mso-spacerun:yes'>    </span>0.000000000<o:p></o:p></span></p>
2193
2194<p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'><span
2195style='mso-spacerun:yes'>  </span><span class=SpellE><span class=GramE>esds</span></span><span
2196class=GramE><span style='mso-spacerun:yes'>  </span>:</span><span
2197style='mso-spacerun:yes'>    </span>0.000000268<span
2198style='mso-spacerun:yes'>                                                                          
2199</span><o:p></o:p></span></p>
2200
2201<p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'><span
2202style='mso-spacerun:yes'> </span>New unit cell:<o:p></o:p></span></p>
2203
2204<p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'><span
2205style='mso-spacerun:yes'>  </span><span class=GramE>names :</span><span
2206style='mso-spacerun:yes'>           </span>a<span style='mso-spacerun:yes'> 
2207</span><span style='mso-spacerun:yes'>         </span>b<span
2208style='mso-spacerun:yes'>           </span>c<span
2209style='mso-spacerun:yes'>       </span>alpha<span
2210style='mso-spacerun:yes'>        </span>beta<span
2211style='mso-spacerun:yes'>       </span>gamma<span
2212style='mso-spacerun:yes'>      </span>Volume<o:p></o:p></span></p>
2213
2214<p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'><span
2215style='mso-spacerun:yes'>  </span>values:<span style='mso-spacerun:yes'>  
2216</span>12.181739<span style='mso-spacerun:yes'>   </span>12.181739<span
2217style='mso-spacerun:yes'>   </span>12.181739<span style='mso-spacerun:yes'>    
2218</span>90.0000<span style='mso-spacerun:yes'>     </span>90.0000<span
2219style='mso-spacerun:yes'>     </span>90.0000<span style='mso-spacerun:yes'>   
2220</span>1807.706<o:p></o:p></span></p>
2221
2222<p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'><span
2223style='mso-spacerun:yes'>  </span><span class=SpellE><span class=GramE>esds</span></span><span
2224class=GramE><span style='mso-spacerun:yes'>  </span>:</span><span
2225style='mso-spacerun:yes'>    </span>0.000242<span
2226style='mso-spacerun:yes'>                                                                  
2227</span>0.036<o:p></o:p></span></p>
2228
2229<p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'><o:p>&nbsp;</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>Atoms:<o:p></o:p></span></p>
2233
2234<p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'><span
2235style='mso-spacerun:yes'>   </span>name<span style='mso-spacerun:yes'>     
2236</span>x<span style='mso-spacerun:yes'>         </span>y<span
2237style='mso-spacerun:yes'>         </span>z<span style='mso-spacerun:yes'>     
2238</span><span class=SpellE>frac</span><span style='mso-spacerun:yes'>   </span><span
2239class=SpellE>Uiso</span><span style='mso-spacerun:yes'>     </span>U11<span
2240style='mso-spacerun:yes'>     </span>U22<span style='mso-spacerun:yes'>    
2241</span>U33<span style='mso-spacerun:yes'>     </span>U12<span
2242style='mso-spacerun:yes'>     </span>U13<span style='mso-spacerun:yes'>    
2243</span>U23<o:p></o:p></span></p>
2244
2245<p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'>---------------------------------------------------------------------------------------------------------------------------------------<o:p></o:p></span></p>
2246
2247<p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'><span
2248style='mso-spacerun:yes'>   </span><span class=GramE>Y(</span>1) <span
2249style='mso-spacerun:yes'>     </span>Y:<o:p></o:p></span></p>
2250
2251<p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'><span
2252style='mso-spacerun:yes'> </span>values:<span style='mso-spacerun:yes'>  
2253</span>0.12500<span style='mso-spacerun:yes'>   </span>0.00000<span
2254style='mso-spacerun:yes'>   </span>0.25000<span style='mso-spacerun:yes'>  
2255</span>1.000 0.00442<o:p></o:p></span></p>
2256
2257<p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'><span
2258style='mso-spacerun:yes'> </span><span class=GramE>sig</span><span
2259style='mso-spacerun:yes'>   </span>:<span
2260style='mso-spacerun:yes'>                                       </span>0.00035<o:p></o:p></span></p>
2261
2262<p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'><span
2263style='mso-spacerun:yes'>  </span><span class=GramE>Fe(</span>2)<span
2264style='mso-spacerun:yes'>     </span>Fe:<o:p></o:p></span></p>
2265
2266<p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'><span
2267style='mso-spacerun:yes'> </span>values:<span style='mso-spacerun:yes'>  
2268</span>0.00000<span style='mso-spacerun:yes'>   </span>0.00000<span
2269style='mso-spacerun:yes'>   </span>0.00000<span style='mso-spacerun:yes'>  
2270</span>0.577 0.00347<o:p></o:p></span></p>
2271
2272<p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'><span
2273style='mso-spacerun:yes'> </span><span class=GramE>sig</span><span
2274style='mso-spacerun:yes'>   </span>:<span
2275style='mso-spacerun:yes'>                                 </span>0.009 0.00059<o:p></o:p></span></p>
2276
2277<p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'><span
2278style='mso-spacerun:yes'>  </span><span class=GramE>Al(</span>3)<span
2279style='mso-spacerun:yes'>     </span>Al:<o:p></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>values:<span style='mso-spacerun:yes'>  
2283</span>0.00000<span style='mso-spacerun:yes'>   </span>0.00000<span
2284style='mso-spacerun:yes'>   </span>0.00000<span style='mso-spacerun:yes'>  
2285</span>0.423 0.00347<o:p></o:p></span></p>
2286
2287<p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'><span
2288style='mso-spacerun:yes'> </span><span class=GramE>sig</span><span
2289style='mso-spacerun:yes'>   </span>:<span
2290style='mso-spacerun:yes'>                                 </span>0.009 0.00059<o:p></o:p></span></p>
2291
2292<p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'><span
2293style='mso-spacerun:yes'>  </span><span class=GramE>Al(</span>4)<span
2294style='mso-spacerun:yes'>     </span>Al:<o:p></o:p></span></p>
2295
2296<p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'><span
2297style='mso-spacerun:yes'> </span>values:<span style='mso-spacerun:yes'>  
2298</span>0.37500<span style='mso-spacerun:yes'>   </span>0.00000<span
2299style='mso-spacerun:yes'>   </span>0.25000<span style='mso-spacerun:yes'>  
2300</span>0.701-0.00041<o:p></o:p></span></p>
2301
2302<p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'><span
2303style='mso-spacerun:yes'> </span><span class=GramE>sig</span><span
2304style='mso-spacerun:yes'>   </span>:<span
2305style='mso-spacerun:yes'>                                 </span>0.007 0.00074<o:p></o:p></span></p>
2306
2307<p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'><span
2308style='mso-spacerun:yes'>  </span><span class=GramE>Fe(</span>5)<span
2309style='mso-spacerun:yes'>     </span>Fe:<o:p></o:p></span></p>
2310
2311<p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'><span
2312style='mso-spacerun:yes'> </span>values:<span style='mso-spacerun:yes'>  
2313</span>0.37500<span style='mso-spacerun:yes'>   </span>0.00000<span
2314style='mso-spacerun:yes'>   </span>0.25000<span style='mso-spacerun:yes'>  
2315</span>0.299-0.00041<o:p></o:p></span></p>
2316
2317<p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'><span
2318style='mso-spacerun:yes'> </span><span class=GramE>sig</span><span
2319style='mso-spacerun:yes'>   </span>:<span
2320style='mso-spacerun:yes'>                                 </span>0.007 0.00074<o:p></o:p></span></p>
2321
2322<p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'><span
2323style='mso-spacerun:yes'>   </span><span class=GramE>O(</span>6)<span
2324style='mso-spacerun:yes'>      </span>O:<o:p></o:p></span></p>
2325
2326<p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'><span
2327style='mso-spacerun:yes'> </span>values:<span style='mso-spacerun:yes'> 
2328</span>-0.02942<span style='mso-spacerun:yes'>   </span>0.05390<span
2329style='mso-spacerun:yes'>   </span>0.15059<span style='mso-spacerun:yes'>  
2330</span>1.000 0.00472<o:p></o:p></span></p>
2331
2332<p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'><span
2333style='mso-spacerun:yes'> </span><span class=GramE>sig</span><span
2334style='mso-spacerun:yes'>   </span>:<span style='mso-spacerun:yes'>  
2335</span>0.00006<span style='mso-spacerun:yes'>   </span>0.00006<span
2336style='mso-spacerun:yes'>   </span>0.00007<span
2337style='mso-spacerun:yes'>         </span>0.00027<o:p></o:p></span></p>
2338
2339<p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'><o:p>&nbsp;</o:p></span></p>
2340
2341<p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'><span
2342style='mso-spacerun:yes'> </span>Phase:<span style='mso-spacerun:yes'>  </span><span
2343class=GramE>garnet<span style='mso-spacerun:yes'>  </span>in</span>
2344histogram:<span style='mso-spacerun:yes'>  </span>PWDR <span class=SpellE>garnet.raw</span>
2345Bank 1<o:p></o:p></span></p>
2346
2347<p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'>----------------------------------------------------------------------------------------------------------------------------------<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>Final refinement RF, RF^2 = 2.27%, 3.70% on 89
2351reflections<o:p></o:p></span></p>
2352
2353<p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'><span
2354style='mso-spacerun:yes'> </span>Bragg intensity sum = 2.74e+05<o:p></o:p></span></p>
2355
2356<p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'><o:p>&nbsp;</o:p></span></p>
2357
2358<p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'><span
2359style='mso-spacerun:yes'> </span>Histogram:<span style='mso-spacerun:yes'> 
2360</span>PWDR <span class=SpellE>garnet.raw</span> Bank <span class=GramE>1<span
2361style='mso-spacerun:yes'>  </span>histogram</span> Id:<span
2362style='mso-spacerun:yes'>  </span>0<o:p></o:p></span></p>
2363
2364<p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'>---------------------------------------------------------------------------------------------------------------------------------------<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>PWDR histogram weight factor = 1.000<o:p></o:p></span></p>
2368
2369<p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'><span
2370style='mso-spacerun:yes'> </span>Final refinement <span class=SpellE>wR</span>
2371= 5.18% on 2677 observations in this histogram<o:p></o:p></span></p>
2372
2373<p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'><span
2374style='mso-spacerun:yes'> </span>Other residuals: R = 4.22%, <span
2375class=SpellE>Rb</span> = 3.40%, <span class=SpellE>wRb</span> = 3.55% <span
2376class=SpellE>wRmin</span> = 2.67%<o:p></o:p></span></p>
2377
2378<p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'><span
2379style='mso-spacerun:yes'> </span>Instrument type:<span
2380style='mso-spacerun:yes'>  </span>Debye-<span class=SpellE>Scherrer</span><o:p></o:p></span></p>
2381
2382<p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'><o:p>&nbsp;</o:p></span></p>
2383
2384<p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'><span
2385style='mso-spacerun:yes'> </span>Sample Parameters:<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>names :</span><span
2389style='mso-spacerun:yes'>         </span>Scale<span
2390style='mso-spacerun:yes'>    </span>Absorption<span
2391style='mso-spacerun:yes'>     </span><span class=SpellE>DisplaceX</span><span
2392style='mso-spacerun:yes'>     </span><span class=SpellE>DisplaceY</span><o:p></o:p></span></p>
2393
2394<p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'><span
2395style='mso-spacerun:yes'> </span>values:<span style='mso-spacerun:yes'>     
2396</span>612.9203<span style='mso-spacerun:yes'>  </span><span
2397style='mso-spacerun:yes'>      </span>0.0000<span style='mso-spacerun:yes'>    
2398</span>1242.4926<span style='mso-spacerun:yes'>    </span>-2837.8867<o:p></o:p></span></p>
2399
2400<p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'><span
2401style='mso-spacerun:yes'> </span><span class=GramE>sig</span><span
2402style='mso-spacerun:yes'>   </span>:<span style='mso-spacerun:yes'>       
2403</span>3.4719<span style='mso-spacerun:yes'>                    
2404</span>53.7322<span style='mso-spacerun:yes'>      </span>117.5487<o:p></o:p></span></p>
2405
2406<p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'><o:p>&nbsp;</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>Instrument Parameters:<o:p></o:p></span></p>
2410
2411<p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'><span
2412style='mso-spacerun:yes'> </span><span class=GramE>names :</span><span
2413style='mso-spacerun:yes'>         </span>Lam<span style='mso-spacerun:yes'>   
2414</span><span class=SpellE>Polariz</span>.<span style='mso-spacerun:yes'>       
2415</span>SH/L<span style='mso-spacerun:yes'>           </span>U<span
2416style='mso-spacerun:yes'>           </span>V<span
2417style='mso-spacerun:yes'>           </span>W<span
2418style='mso-spacerun:yes'>           </span>X<o:p></o:p></span></p>
2419
2420<p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'><span
2421style='mso-spacerun:yes'> </span><span class=GramE>value :</span><span
2422style='mso-spacerun:yes'>    </span>1.909000<span style='mso-spacerun:yes'>   
2423</span>0.000000<span style='mso-spacerun:yes'>    </span>0.002000<span
2424style='mso-spacerun:yes'>  </span>258.609371 -645.406449<span
2425style='mso-spacerun:yes'>  </span>572.149553<span style='mso-spacerun:yes'>   
2426</span>0.000000<o:p></o:p></span></p>
2427
2428<p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'><span
2429style='mso-spacerun:yes'> </span><span class=GramE>sig</span><span
2430style='mso-spacerun:yes'>   </span>:<span
2431style='mso-spacerun:yes'>                                       
2432</span>4.221864<span style='mso-spacerun:yes'>   </span>10.112266<span
2433style='mso-spacerun:yes'>    </span>5.820126<span
2434style='mso-spacerun:yes'>            </span><o:p></o:p></span></p>
2435
2436<p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'><o:p>&nbsp;</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>Instrument Parameters:<o:p></o:p></span></p>
2440
2441<p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'><span
2442style='mso-spacerun:yes'> </span><span class=GramE>names :</span><span
2443style='mso-spacerun:yes'>           </span>Y<span
2444style='mso-spacerun:yes'>        </span>Zero<o:p></o:p></span></p>
2445
2446<p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'><span
2447style='mso-spacerun:yes'> </span><span class=GramE>value :</span><span
2448style='mso-spacerun:yes'>    </span>0.000000<span style='mso-spacerun:yes'>  
2449</span>-0.129218<o:p></o:p></span></p>
2450
2451<p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'><span
2452style='mso-spacerun:yes'> </span><span class=GramE>sig</span><span
2453style='mso-spacerun:yes'>   </span>:<span style='mso-spacerun:yes'>   </span><span
2454style='mso-spacerun:yes'>             </span>0.005984<o:p></o:p></span></p>
2455
2456<p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'><o:p>&nbsp;</o:p></span></p>
2457
2458<p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'><span
2459style='mso-spacerun:yes'> </span>Background function:<span
2460style='mso-spacerun:yes'>  </span><span class=SpellE>chebyschev</span><o:p></o:p></span></p>
2461
2462<p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'><span
2463style='mso-spacerun:yes'> </span><span class=GramE>value :</span><span
2464style='mso-spacerun:yes'>      </span>121.3<span style='mso-spacerun:yes'>   
2465</span>-27.19<span style='mso-spacerun:yes'>     </span>27.04<o:p></o:p></span></p>
2466
2467<p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'><span
2468style='mso-spacerun:yes'> </span><span class=GramE>sig</span><span
2469style='mso-spacerun:yes'>   </span>:<span style='mso-spacerun:yes'>    
2470</span>0.2834<span style='mso-spacerun:yes'>     </span>0.537<span
2471style='mso-spacerun:yes'>    </span>0.9925<o:p></o:p></span></p>
2472
2473<p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'><span
2474style='mso-spacerun:yes'> </span>Background sums: empirical 2.41e+04, Debye 0,
2475peaks 0, Total 2.41e+04<o:p></o:p></span></p>
2476
2477<p class=MsoNormal>A useful display to examine is given by selecting <b
2478style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2479mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2480minor-latin'>Covariance</span></b> in the GSAS-II data tree</p>
2481
2482<p class=MsoNormal><span style='font-family:"Courier New";mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2483 id="Picture_x0020_27" o:spid="_x0000_i1025" type="#_x0000_t75" style='width:457.5pt;
2484 height:392.25pt;visibility:visible;mso-wrap-style:square'>
2485 <v:imagedata src="Neutron%20CW%20Powder%20Data_files/image048.png" o:title=""/>
2486</v:shape><![endif]--><![if !vml]><img width=610 height=523
2487src="Neutron%20CW%20Powder%20Data_files/image053.png" v:shapes="Picture_x0020_27"><![endif]></span><span
2488style='font-family:"Courier New"'><o:p></o:p></span></p>
2489
2490<p class=MsoNormal>This is a graphical rendering of the variance-covariance
2491matrix from the last refinement. This matrix is symmetric about the diagonal;
2492moving your cursor about it will display parameter names, values and <span
2493class=SpellE>esds</span> on the diagonal and the covariance between a pair of
2494parameters off the diagonal. Intense red or green indicates high covariance
2495(green for + and red for -) and yellow is for close to zero covariance. High <span
2496class=SpellE>covariances</span> naturally occur for profile coefficients and for
2497background parameters. You can change the color scheme, the default is <span
2498class=SpellE><b style='mso-bidi-font-weight:normal'><span style='font-family:
2499"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
2500minor-latin'>RdYlGn</span></b></span>. If during the course of one of your
2501refinements you see white bands in this display: that is the signature of some
2502singularities in your refinement. The offending parameter(s) should not be
2503refined independently; perhaps a constraint/equivalence is needed.</p>
2504
2505</div>
2506
2507</body>
2508
2509</html>
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