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

Last change on this file was 5624, checked in by toby, 5 months ago

add interpolation to PDF background subtraction when # of points dont agree
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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;}
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1236        mso-tstyle-rowband-size:0;
1237        mso-tstyle-colband-size:0;
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1239        mso-style-unhide:no;
1240        border:solid windowtext 1.0pt;
1241        mso-border-alt:solid windowtext .5pt;
1242        mso-padding-alt:0in 5.4pt 0in 5.4pt;
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1252        mso-hansi-font-family:Calibri;
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1254</style>
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><BL>
1272  <LI><B>A video version of this tutorial is available at
1273<A href="https://anl.box.com/v/NeutronCWPowderData" target="_blank">
1274https://anl.box.com/v/NeutronCWPowderData</A></B>
1275  <LI>Exercise files are found <A href="./data/" target="_blank">here</a>
1276</BL></P><P></P>
1277
1278<p class=MsoNormal>In this tutorial you will refine the structure of yttrium
1279iron/aluminum garnet using constant wavelength neutron data. The structure is
1280cubic with four different atomic sites two of which are occupied by both iron
1281and aluminum. The data was taken on the D1a powder diffractometer at the ILL,
1282Grenoble, France using 1.909Å wavelength neutrons.</p>
1283
1284<p class=MsoNormal>If you have not done so already, start GSAS-II.</p>
1285
1286<h2>Step 1: read in the data file</h2>
1287
1288<p class=MsoListParagraphCxSpFirst style='text-indent:-.25in;mso-list:l0 level1 lfo2'><![if !supportLists]><span
1289style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span
1290style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Use
1291the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1292mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1293minor-latin'>Import/Powder Data/from GSAS file</span></b> menu item to read the
1294data file into GSAS-II. This read option is set to read any of the powder data
1295formats (except neutron TOF time map files) defined for GSAS (angles in <span
1296class=SpellE>centidegrees</span>). Other submenu items will read the <span
1297class=SpellE><b style='mso-bidi-font-weight:normal'><span style='font-family:
1298"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
1299minor-latin;mso-bidi-theme-font:minor-latin'>cif</span></b></span> format or
1300the <span class=SpellE><b style='mso-bidi-font-weight:normal'><span
1301style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1302mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>xye</span></b></span>
1303format (angles in degrees) used by <span class=SpellE>Topas</span>, etc.<span
1304style='mso-spacerun:yes'>  </span>Change the file directory to <span
1305class=SpellE><b style='mso-bidi-font-weight:normal'><span style='font-family:
1306"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
1307minor-latin;mso-bidi-theme-font:minor-latin'>CWNeutron</span></b></span><b
1308style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1309mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1310minor-latin'>/data</span></b><span style='font-family:"Calibri",sans-serif;
1311mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1312minor-latin'> to find the file; you will need to change the file type to <b
1313style='mso-bidi-font-weight:normal'>All files (*.*)</b> to find the desired
1314file.</span></p>
1315
1316<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l0 level1 lfo2'><![if !supportLists]><span
1317style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>2.<span
1318style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Select
1319the <span class=SpellE><b style='mso-bidi-font-weight:normal'><span
1320style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1321mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>garnet.raw</span></b></span><span
1322style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1323mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'> data</span>
1324file in the first dialog and press <b style='mso-bidi-font-weight:normal'><span
1325style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1326mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Open</span></b>.
1327There will be a Dialog box asking <b style='mso-bidi-font-weight:normal'><span
1328style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1329mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Is this the
1330file you want?</span></b> Press <b style='mso-bidi-font-weight:normal'><span
1331style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1332mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Yes</span></b>
1333button to proceed.</p>
1334
1335<p class=MsoListParagraphCxSpLast style='text-indent:-.25in;mso-list:l0 level1 lfo2'><![if !supportLists]><span
1336style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>3.<span
1337style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Select
1338the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1339mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1340minor-latin'>inst_d1a.prm</span></b> instrument parameter file in the second
1341dialog and press <b style='mso-bidi-font-weight:normal'><span style='font-family:
1342"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
1343minor-latin;mso-bidi-theme-font:minor-latin'>Open</span></b>.</p>
1344
1345<p class=MsoNormal>At this point the left side of <b style='mso-bidi-font-weight:
1346normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1347minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>GSAS-II
1348Data Window</span></b> (the <b style='mso-bidi-font-weight:normal'><span
1349style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1350mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>GSAS-II data
1351tree</span></b>) will have several entries and the plot window will show the
1352powder pattern</p>
1353
1354<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shapetype
1355 id="_x0000_t75" coordsize="21600,21600" o:spt="75" o:preferrelative="t"
1356 path="m@4@5l@4@11@9@11@9@5xe" filled="f" stroked="f">
1357 <v:stroke joinstyle="miter"/>
1358 <v:formulas>
1359  <v:f eqn="if lineDrawn pixelLineWidth 0"/>
1360  <v:f eqn="sum @0 1 0"/>
1361  <v:f eqn="sum 0 0 @1"/>
1362  <v:f eqn="prod @2 1 2"/>
1363  <v:f eqn="prod @3 21600 pixelWidth"/>
1364  <v:f eqn="prod @3 21600 pixelHeight"/>
1365  <v:f eqn="sum @0 0 1"/>
1366  <v:f eqn="prod @6 1 2"/>
1367  <v:f eqn="prod @7 21600 pixelWidth"/>
1368  <v:f eqn="sum @8 21600 0"/>
1369  <v:f eqn="prod @7 21600 pixelHeight"/>
1370  <v:f eqn="sum @10 21600 0"/>
1371 </v:formulas>
1372 <v:path o:extrusionok="f" gradientshapeok="t" o:connecttype="rect"/>
1373 <o:lock v:ext="edit" aspectratio="t"/>
1374</v:shapetype><v:shape id="Picture_x0020_22" o:spid="_x0000_i1045" type="#_x0000_t75"
1375 style='width:456pt;height:390.75pt;visibility:visible;mso-wrap-style:square'>
1376 <v:imagedata src="Neutron%20CW%20Powder%20Data_files/image001.png" o:title=""/>
1377</v:shape><![endif]--><![if !vml]><img width=608 height=521
1378src="Neutron%20CW%20Powder%20Data_files/image016.png" v:shapes="Picture_x0020_22"><![endif]></span></p>
1379
1380<h2>Step 2: Create the phase</h2>
1381
1382<p class=MsoNormal>Use the <b style='mso-bidi-font-weight:normal'><span
1383style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1384mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Data/Add
1385phase</span></b> menu item to begin creation of the new phase for this garnet;
1386enter a phase name in the dialog box, we assume ‘<b style='mso-bidi-font-weight:
1387normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1388minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>garnet</span></b>’.
1389The default phase information will immediately be displayed.</p>
1390
1391<p class=MsoNormal style='margin-left:.25in'><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1392 id="Picture_x0020_2" o:spid="_x0000_i1044" type="#_x0000_t75" style='width:443.25pt;
1393 height:284.25pt;visibility:visible;mso-wrap-style:square'>
1394 <v:imagedata src="Neutron%20CW%20Powder%20Data_files/image023.png" o:title=""/>
1395</v:shape><![endif]--><![if !vml]><img width=591 height=379
1396src="Neutron%20CW%20Powder%20Data_files/image017.png" v:shapes="Picture_x0020_2"><![endif]></span></p>
1397
1398<p class=MsoNormal>The<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'> General</span></b>
1401tab is visible; scroll bars can be used or you can resize the window to see the
1402rest of the data. The <b style='mso-bidi-font-weight:normal'><span
1403style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1404mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Phase type</span></b>
1405is correctly set to “<b style='mso-bidi-font-weight:normal'><span
1406style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1407mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>nuclear</span></b>”;
1408other options can be used for other structural problems (e.g. magnetic or
1409faulted). Press the space group box (shows “P 1”), and enter the space group ‘<b
1410style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1411mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1412minor-latin'>I a 3 d</span></b>’ (spaces between axial fields are required in
1413GSAS-II) in the popup window and press <b style='mso-bidi-font-weight:normal'><span
1414style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1415mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>OK</span></b>,
1416the space group information window will appear</p>
1417
1418<p class=MsoListParagraph><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1419 id="Picture_x0020_3" o:spid="_x0000_i1043" type="#_x0000_t75" style='width:259.5pt;
1420 height:275.25pt;visibility:visible;mso-wrap-style:square'>
1421 <v:imagedata src="Neutron%20CW%20Powder%20Data_files/image003.png" o:title=""/>
1422</v:shape><![endif]--><![if !vml]><img width=346 height=367
1423src="Neutron%20CW%20Powder%20Data_files/image003.png" v:shapes="Picture_x0020_3"><![endif]></span></p>
1424
1425<p class=MsoNormal>Press <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'>OK</span></b>
1428to exit. The <b style='mso-bidi-font-weight:normal'><span style='font-family:
1429"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
1430minor-latin;mso-bidi-theme-font:minor-latin'>General</span></b> tab display
1431will change (principally changes in lattice parameter display). Enter the
1432lattice parameter for garnet (a=<b style='mso-bidi-font-weight:normal'><span
1433style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1434mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>12.19</span></b>)
1435in the appropriate field and press <b style='mso-bidi-font-weight:normal'><span
1436style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1437mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Enter</span></b>.
1438The display will change again to show the cell volume.</p>
1439
1440<p class=MsoNormal>Click on the <b style='mso-bidi-font-weight:normal'><span
1441style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1442mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Data</span></b>
1443tab and select <b style='mso-bidi-font-weight:normal'><span style='font-family:
1444"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
1445minor-latin;mso-bidi-theme-font:minor-latin'>Edit Phase/Add powder histograms</span></b>
1446in the menu for this window. A <b style='mso-bidi-font-weight:normal'><span
1447style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1448mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Use data</span></b>
1449window will appear with only one choice <b style='mso-bidi-font-weight:normal'><span
1450style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1451mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>PWDR <span
1452class=SpellE>garnet.raw</span>: BANK 1</span></b>. Select it and press <b
1453style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1454mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1455minor-latin'>OK</span></b>. The <b style='mso-bidi-font-weight:normal'><span
1456style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1457mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Data</span></b>
1458tab will change<br>
1459<span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_4"
1460 o:spid="_x0000_i1042" type="#_x0000_t75" style='width:468pt;height:240.75pt;
1461 visibility:visible;mso-wrap-style:square'>
1462 <v:imagedata src="Neutron%20CW%20Powder%20Data_files/image025.png" o:title=""/>
1463</v:shape><![endif]--><![if !vml]><img width=624 height=321
1464src="Neutron%20CW%20Powder%20Data_files/image018.png" v:shapes="Picture_x0020_4"><![endif]></span></p>
1465
1466<p class=MsoNormal>This window is the home of parameters that are both phase
1467and data set dependent. These include phase fraction, crystallite size, <span
1468class=SpellE>mustrain</span> &amp; preferred orientation.</p>
1469
1470<h2>Step 3. Insert the atoms</h2>
1471
1472<p class=MsoNormal>Click on the <b style='mso-bidi-font-weight:normal'><span
1473style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1474mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Atoms</span></b>
1475tab; this is where you will insert the atoms for the garnet structure. The 6
1476sets of atom coordinates are:</p>
1477
1478<table class=MsoTableGrid border=1 cellspacing=0 cellpadding=0
1479 style='margin-left:30.2pt;border-collapse:collapse;border:none;mso-border-alt:
1480 solid windowtext .5pt;mso-yfti-tbllook:1184;mso-padding-alt:0in 5.4pt 0in 5.4pt'>
1481 <tr style='mso-yfti-irow:0;mso-yfti-firstrow:yes'>
1482  <td width=107 valign=top style='width:80.6pt;border:solid windowtext 1.0pt;
1483  mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'>
1484  <p class=MsoListParagraphCxSpFirst align=center style='margin-left:0in;
1485  mso-add-space:auto;text-align:center'>TYPE</p>
1486  </td>
1487  <td width=120 valign=top style='width:1.25in;border:solid windowtext 1.0pt;
1488  border-left:none;mso-border-left-alt:solid windowtext .5pt;mso-border-alt:
1489  solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'>
1490  <p class=MsoListParagraphCxSpMiddle align=center style='margin-left:0in;
1491  mso-add-space:auto;text-align:center'>X</p>
1492  </td>
1493  <td width=126 valign=top style='width:94.5pt;border:solid windowtext 1.0pt;
1494  border-left:none;mso-border-left-alt:solid windowtext .5pt;mso-border-alt:
1495  solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'>
1496  <p class=MsoListParagraphCxSpMiddle align=center style='margin-left:0in;
1497  mso-add-space:auto;text-align:center'>Y</p>
1498  </td>
1499  <td width=114 valign=top style='width:85.5pt;border:solid windowtext 1.0pt;
1500  border-left:none;mso-border-left-alt:solid windowtext .5pt;mso-border-alt:
1501  solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'>
1502  <p class=MsoListParagraphCxSpLast align=center style='margin-left:0in;
1503  mso-add-space:auto;text-align:center'>Z</p>
1504  </td>
1505 </tr>
1506 <tr style='mso-yfti-irow:1'>
1507  <td width=107 valign=top style='width:80.6pt;border:solid windowtext 1.0pt;
1508  border-top:none;mso-border-top-alt:solid windowtext .5pt;mso-border-alt:solid windowtext .5pt;
1509  padding:0in 5.4pt 0in 5.4pt'>
1510  <p class=MsoListParagraphCxSpFirst align=center style='margin-left:0in;
1511  mso-add-space:auto;text-align:center'>Y</p>
1512  </td>
1513  <td width=120 valign=top style='width:1.25in;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'>0.12500</p>
1519  </td>
1520  <td width=126 valign=top style='width:94.5pt;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=MsoListParagraphCxSpMiddle align=center style='margin-left:0in;
1525  mso-add-space:auto;text-align:center'>0. 00000</p>
1526  </td>
1527  <td width=114 valign=top style='width:85.5pt;border-top:none;border-left:
1528  none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt;
1529  mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt;
1530  mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'>
1531  <p class=MsoListParagraphCxSpLast align=center style='margin-left:0in;
1532  mso-add-space:auto;text-align:center'>0. 25000</p>
1533  </td>
1534 </tr>
1535 <tr style='mso-yfti-irow:2'>
1536  <td width=107 valign=top style='width:80.6pt;border:solid windowtext 1.0pt;
1537  border-top:none;mso-border-top-alt:solid windowtext .5pt;mso-border-alt:solid windowtext .5pt;
1538  padding:0in 5.4pt 0in 5.4pt'>
1539  <p class=MsoListParagraphCxSpFirst align=center style='margin-left:0in;
1540  mso-add-space:auto;text-align:center'>FE</p>
1541  </td>
1542  <td width=120 valign=top style='width:1.25in;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=126 valign=top style='width:94.5pt;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=MsoListParagraphCxSpMiddle align=center style='margin-left:0in;
1554  mso-add-space:auto;text-align:center'>0.00000</p>
1555  </td>
1556  <td width=114 valign=top style='width:85.5pt;border-top:none;border-left:
1557  none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt;
1558  mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt;
1559  mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'>
1560  <p class=MsoListParagraphCxSpLast align=center style='margin-left:0in;
1561  mso-add-space:auto;text-align:center'>0.00000</p>
1562  </td>
1563 </tr>
1564 <tr style='mso-yfti-irow:3'>
1565  <td width=107 valign=top style='width:80.6pt;border:solid windowtext 1.0pt;
1566  border-top:none;mso-border-top-alt:solid windowtext .5pt;mso-border-alt:solid windowtext .5pt;
1567  padding:0in 5.4pt 0in 5.4pt'>
1568  <p class=MsoListParagraphCxSpFirst align=center style='margin-left:0in;
1569  mso-add-space:auto;text-align:center'>AL</p>
1570  </td>
1571  <td width=120 valign=top style='width:1.25in;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=126 valign=top style='width:94.5pt;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=MsoListParagraphCxSpMiddle align=center style='margin-left:0in;
1583  mso-add-space:auto;text-align:center'>0.00000</p>
1584  </td>
1585  <td width=114 valign=top style='width:85.5pt;border-top:none;border-left:
1586  none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt;
1587  mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt;
1588  mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'>
1589  <p class=MsoListParagraphCxSpLast align=center style='margin-left:0in;
1590  mso-add-space:auto;text-align:center'>0.00000</p>
1591  </td>
1592 </tr>
1593 <tr style='mso-yfti-irow:4'>
1594  <td width=107 valign=top style='width:80.6pt;border:solid windowtext 1.0pt;
1595  border-top:none;mso-border-top-alt:solid windowtext .5pt;mso-border-alt:solid windowtext .5pt;
1596  padding:0in 5.4pt 0in 5.4pt'>
1597  <p class=MsoListParagraphCxSpFirst align=center style='margin-left:0in;
1598  mso-add-space:auto;text-align:center'>AL</p>
1599  </td>
1600  <td width=120 valign=top style='width:1.25in;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'>0.37500</p>
1606  </td>
1607  <td width=126 valign=top style='width:94.5pt;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=MsoListParagraphCxSpMiddle align=center style='margin-left:0in;
1612  mso-add-space:auto;text-align:center'>0.00000</p>
1613  </td>
1614  <td width=114 valign=top style='width:85.5pt;border-top:none;border-left:
1615  none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt;
1616  mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt;
1617  mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'>
1618  <p class=MsoListParagraphCxSpLast align=center style='margin-left:0in;
1619  mso-add-space:auto;text-align:center'>0.25000</p>
1620  </td>
1621 </tr>
1622 <tr style='mso-yfti-irow:5'>
1623  <td width=107 valign=top style='width:80.6pt;border:solid windowtext 1.0pt;
1624  border-top:none;mso-border-top-alt:solid windowtext .5pt;mso-border-alt:solid windowtext .5pt;
1625  padding:0in 5.4pt 0in 5.4pt'>
1626  <p class=MsoListParagraphCxSpFirst align=center style='margin-left:0in;
1627  mso-add-space:auto;text-align:center'>FE</p>
1628  </td>
1629  <td width=120 valign=top style='width:1.25in;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'>0.37500</p>
1635  </td>
1636  <td width=126 valign=top style='width:94.5pt;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=MsoListParagraphCxSpMiddle align=center style='margin-left:0in;
1641  mso-add-space:auto;text-align:center'>0.00000</p>
1642  </td>
1643  <td width=114 valign=top style='width:85.5pt;border-top:none;border-left:
1644  none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt;
1645  mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt;
1646  mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'>
1647  <p class=MsoListParagraphCxSpLast align=center style='margin-left:0in;
1648  mso-add-space:auto;text-align:center'>0.25000</p>
1649  </td>
1650 </tr>
1651 <tr style='mso-yfti-irow:6;mso-yfti-lastrow:yes'>
1652  <td width=107 valign=top style='width:80.6pt;border:solid windowtext 1.0pt;
1653  border-top:none;mso-border-top-alt:solid windowtext .5pt;mso-border-alt:solid windowtext .5pt;
1654  padding:0in 5.4pt 0in 5.4pt'>
1655  <p class=MsoListParagraphCxSpFirst align=center style='margin-left:0in;
1656  mso-add-space:auto;text-align:center'>O</p>
1657  </td>
1658  <td width=120 valign=top style='width:1.25in;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'>-0.03000</p>
1664  </td>
1665  <td width=126 valign=top style='width:94.5pt;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=MsoListParagraphCxSpMiddle align=center style='margin-left:0in;
1670  mso-add-space:auto;text-align:center'>0.05000</p>
1671  </td>
1672  <td width=114 valign=top style='width:85.5pt;border-top:none;border-left:
1673  none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt;
1674  mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt;
1675  mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'>
1676  <p class=MsoListParagraphCxSpLast align=center style='margin-left:0in;
1677  mso-add-space:auto;text-align:center'>0.15000</p>
1678  </td>
1679 </tr>
1680</table>
1681
1682<p class=MsoNormal>To begin use the <b style='mso-bidi-font-weight:normal'><span
1683style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1684mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Edit/Append
1685atom</span></b> in the menu on the <b style='mso-bidi-font-weight:normal'><span
1686style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1687mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Atoms</span></b>
1688tab 6 times to create the default set of atom places in the table; the table
1689will look like</p>
1690
1691<p class=MsoNormal style='text-indent:.5in'><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1692 id="Picture_x0020_5" o:spid="_x0000_i1041" type="#_x0000_t75" style='width:430.5pt;
1693 height:152.25pt;visibility:visible;mso-wrap-style:square'>
1694 <v:imagedata src="Neutron%20CW%20Powder%20Data_files/image027.png" o:title=""/>
1695</v:shape><![endif]--><![if !vml]><img width=574 height=203
1696src="Neutron%20CW%20Powder%20Data_files/image020.png" v:shapes="Picture_x0020_5"><![endif]></span></p>
1697
1698<p class=MsoNormal>Then for each atom to be inserted, double click on the “<b
1699style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1700mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1701minor-latin'>H</span></b>” in the <b style='mso-bidi-font-weight:normal'><span
1702style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1703mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Type</span></b>
1704column; a Periodic Table will appear</p>
1705
1706<p class=MsoNormal style='text-indent:.5in'><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1707 id="Picture_x0020_6" o:spid="_x0000_i1040" type="#_x0000_t75" style='width:430.5pt;
1708 height:125.25pt;visibility:visible;mso-wrap-style:square'>
1709 <v:imagedata src="Neutron%20CW%20Powder%20Data_files/image029.png" o:title=""/>
1710</v:shape><![endif]--><![if !vml]><img width=574 height=167
1711src="Neutron%20CW%20Powder%20Data_files/image022.png" v:shapes="Picture_x0020_6"><![endif]></span></p>
1712
1713<p class=MsoNormal>Each element has a small pull down selection for the
1714possible valences (usually choose the “zero” one). Select “<b style='mso-bidi-font-weight:
1715normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1716minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Y</span></b>”,
1717the Table will vanish and the <b style='mso-bidi-font-weight:normal'><span
1718style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1719mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Name</span></b>
1720and <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1721mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1722minor-latin'>Type</span></b> for that atom will change. Then enter the values
1723for <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1724mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1725minor-latin'>x</span></b>, <b style='mso-bidi-font-weight:normal'><span
1726style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1727mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>y</span></b>
1728and <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1729mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1730minor-latin'>z</span></b>; you can use Tab to move to the next one. You may use
1731fractions for the atom coordinates (e.g. 1/4, 3/8). Do this for each atom in
1732the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1733mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1734minor-latin'>Atoms</span></b> table. NB: be careful about the signs for the
1735O-atom positions. You can leave both <span class=SpellE><b style='mso-bidi-font-weight:
1736normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1737minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>frac</span></b></span>
1738and <span class=SpellE><b style='mso-bidi-font-weight:normal'><span
1739style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1740mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Uiso</span></b></span>
1741at the default values. Your result should look like</p>
1742
1743<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1744 id="Picture_x0020_23" o:spid="_x0000_i1039" type="#_x0000_t75" style='width:468pt;
1745 height:153pt;visibility:visible;mso-wrap-style:square'>
1746 <v:imagedata src="Neutron%20CW%20Powder%20Data_files/image007.png" o:title=""/>
1747</v:shape><![endif]--><![if !vml]><img width=624 height=204
1748src="Neutron%20CW%20Powder%20Data_files/image024.png" v:shapes="Picture_x0020_23"><![endif]></span><br
1749clear=all>
1750You can now do your first Rietveld refinement on this problem. To do this, do <b
1751style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1752mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1753minor-latin'>Calculate/Refine</span></b> in the left side of the menu; a file
1754dialog will ask you for a name for this project; you can change the directory
1755if you wish. We assume the name “<b style='mso-bidi-font-weight:normal'><span
1756style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1757mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>YAG</span></b>”;
1758the current project will be saved as <span class=SpellE><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'>YAG.gpx</span></b></span>
1761and the first backup file (<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'>YAG.bak0.gpx</span></b>)
1764will also be created and then the Rietveld refinement will be performed. By
1765default, only the histogram scale factor (found under <b style='mso-bidi-font-weight:
1766normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1767minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Sample
1768Parameters</span></b> for <b style='mso-bidi-font-weight:normal'><span
1769style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1770mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>PWDR <span
1771class=SpellE>garnet.raw</span>: BANK1</span></b> in the <b style='mso-bidi-font-weight:
1772normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1773minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>GSAS-II
1774data tree</span></b>) and 3 background coefficients are refined. The resulting
1775powder pattern</p>
1776
1777<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1778 id="Picture_x0020_8" o:spid="_x0000_i1038" type="#_x0000_t75" style='width:465pt;
1779 height:333pt;visibility:visible;mso-wrap-style:square'>
1780 <v:imagedata src="Neutron%20CW%20Powder%20Data_files/image008.png" o:title=""/>
1781</v:shape><![endif]--><![if !vml]><img width=620 height=444
1782src="Neutron%20CW%20Powder%20Data_files/image026.png" v:shapes="Picture_x0020_8"><![endif]></span></p>
1783
1784<p class=MsoNormal><span class=GramE>shows</span> a pretty poor fit (<span
1785class=SpellE>Rwp</span> ~39%) and details can be found in the <span
1786class=SpellE><b style='mso-bidi-font-weight:normal'><span style='font-family:
1787"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
1788minor-latin;mso-bidi-theme-font:minor-latin'>YAG.lst</span></b></span> file.
1789What appears to be in error includes some structural features (I’d first
1790suspect site fractions for the Fe/Al sites) and something about the peak
1791positions (may be lattice parameter). We can introduce all these parameters
1792now.</p>
1793
1794<p class=MsoListParagraphCxSpFirst style='text-indent:-.25in;mso-list:l1 level1 lfo4'><![if !supportLists]><span
1795style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span
1796style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Go
1797to <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1798mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1799minor-latin'>Phases/garnet</span></b> and check <b style='mso-bidi-font-weight:
1800normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1801minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Refine
1802unit cell</span></b> in the <b style='mso-bidi-font-weight:normal'><span
1803style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1804mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>General</span></b>
1805tab.</p>
1806
1807<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l1 level1 lfo4'><![if !supportLists]><span
1808style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>2.<span
1809style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Next
1810go to <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1811mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1812minor-latin'>Constraints</span></b> in the main part of the <b
1813style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1814mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1815minor-latin'>GSAS-II data tree</span></b> (near the top). You will see an empty
1816window with 3 tabs; <b style='mso-bidi-font-weight:normal'><span
1817style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1818mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Phase</span></b>
1819is the one you want. Select <b style='mso-bidi-font-weight:normal'><span
1820style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1821mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Edit Constr<span
1822class=GramE>./</span>Add equivalence</span></b> from the menu. You will see the
1823following new window</p>
1824
1825<p class=MsoListParagraphCxSpMiddle><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1826 id="Picture_x0020_28" o:spid="_x0000_i1037" type="#_x0000_t75" style='width:423pt;
1827 height:270pt;visibility:visible;mso-wrap-style:square'>
1828 <v:imagedata src="Neutron%20CW%20Powder%20Data_files/image033.png" o:title=""/>
1829</v:shape><![endif]--><![if !vml]><img width=564 height=360
1830src="Neutron%20CW%20Powder%20Data_files/image028.png" v:shapes="Picture_x0020_28"><![endif]></span></p>
1831
1832<p class=MsoListParagraphCxSpMiddle><span class=GramE>select</span> <b
1833style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1834mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1835minor-latin'>0::AUiso:1 for Fe2…</span></b> and press <b style='mso-bidi-font-weight:
1836normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1837minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>OK</span></b>;
1838a new window will appear</p>
1839
1840<p class=MsoListParagraphCxSpMiddle><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1841 id="Picture_x0020_10" o:spid="_x0000_i1036" type="#_x0000_t75" style='width:423.75pt;
1842 height:202.5pt;visibility:visible;mso-wrap-style:square'>
1843 <v:imagedata src="Neutron%20CW%20Powder%20Data_files/image034.png" o:title=""/>
1844</v:shape><![endif]--><![if !vml]><img width=565 height=270
1845src="Neutron%20CW%20Powder%20Data_files/image030.png" v:shapes="Picture_x0020_10"><![endif]></span></p>
1846
1847<p class=MsoListParagraphCxSpMiddle><span class=GramE>select</span> <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'>0::AUiso:2 for Al3</span></b> and press <b style='mso-bidi-font-weight:
1851normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1852minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>OK</span></b>.
1853That will form the first equivalence you need between the Fe and Al atoms that
1854occupy the atom site at 0,0,0 in the cell. This shows up in the <b
1855style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1856mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1857minor-latin'>Constraints</span></b> window.</p>
1858
1859<p class=MsoListParagraphCxSpMiddle><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1860 id="Picture_x0020_30" o:spid="_x0000_i1035" type="#_x0000_t75" style='width:416.25pt;
1861 height:147pt;visibility:visible;mso-wrap-style:square'>
1862 <v:imagedata src="Neutron%20CW%20Powder%20Data_files/image036.png" o:title=""/>
1863</v:shape><![endif]--><![if !vml]><img width=555 height=196
1864src="Neutron%20CW%20Powder%20Data_files/image031.png" v:shapes="Picture_x0020_30"><![endif]></span></p>
1865
1866<p class=MsoListParagraphCxSpMiddle>Now do the same for the atoms <b
1867style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1868mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1869minor-latin'>0:<span class=GramE>:AUiso:3</span> for Al4</span></b> and <b
1870style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1871mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1872minor-latin'>0::AUiso:4 for Fe5</span></b> to make that pair of atoms have the
1873same <span class=SpellE>Uiso</span>.</p>
1874
1875<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l1 level1 lfo4'><![if !supportLists]><span
1876style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>3.<span
1877style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Next
1878select <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1879mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1880minor-latin'>Edit Constr<span class=GramE>./</span>Add constraint equation</span></b>.
1881A now familiar window will appear; select <b style='mso-bidi-font-weight:normal'><span
1882style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1883mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>0:<span
1884class=GramE>:Afrac:1</span> for Fe2</span></b> and press OK. Again you will see
1885the same second window; select <b style='mso-bidi-font-weight:normal'><span
1886style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1887mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>0:<span
1888class=GramE>:Afrac:2</span> for Al3</span></b> and press <b style='mso-bidi-font-weight:
1889normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1890minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>OK</span></b>.
1891Do the same thing for <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'>0:<span
1894class=GramE>:Afrac:3</span> for Al4</span></b> – you may have to scroll down
1895the list to see this – and <b style='mso-bidi-font-weight:normal'><span
1896style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1897mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>0::Afrac:4
1898for Fe5</span></b>. When done the <b style='mso-bidi-font-weight:normal'><span
1899style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1900mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Constraints</span></b>
1901window should look like</p>
1902
1903<p class=MsoListParagraphCxSpMiddle><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1904 id="Picture_x0020_31" o:spid="_x0000_i1034" type="#_x0000_t75" style='width:421.5pt;
1905 height:149.25pt;visibility:visible;mso-wrap-style:square'>
1906 <v:imagedata src="Neutron%20CW%20Powder%20Data_files/image038.png" o:title=""/>
1907</v:shape><![endif]--><![if !vml]><img width=562 height=199
1908src="Neutron%20CW%20Powder%20Data_files/image032.png" v:shapes="Picture_x0020_31"><![endif]></span></p>
1909
1910<p class=MsoListParagraphCxSpMiddle>This process set the
1911equivalences/constraints for the two Fe/Al sites in the garnet so that
1912refinement of <span class=SpellE><b style='mso-bidi-font-weight:normal'><span
1913style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1914mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>frac</span></b></span>
1915and <span class=SpellE><b style='mso-bidi-font-weight:normal'><span
1916style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1917mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Uiso</span></b></span>
1918will succeed. GSAS-II constraints will correct the site fractions and <span
1919class=SpellE>Uiso</span> values so that they conform to the constraints as
1920written. You need not be concerned about their starting values beforehand. Also
1921note the way each parameter was named; the general form is <b style='mso-bidi-font-weight:
1922normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1923minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>p:h:name:num</span></b>
1924where <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1925mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1926minor-latin'>p</span></b> is a phase number, <b style='mso-bidi-font-weight:
1927normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1928minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>h</span></b>
1929is a histogram number, <b style='mso-bidi-font-weight:normal'><span
1930style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1931mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>name</span></b>
1932is the parameter name and <span class=SpellE><b style='mso-bidi-font-weight:
1933normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1934minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>num</span></b></span>
1935is an optional number (e.g. an atom number).</p>
1936
1937<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l1 level1 lfo4'><![if !supportLists]><span
1938style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>4.<span
1939style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Go
1940to the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1941mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1942minor-latin'>Phases/garnet</span></b> item in the <b style='mso-bidi-font-weight:
1943normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1944minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>GSAS-II
1945data tree</span></b> and select the <b style='mso-bidi-font-weight:normal'><span
1946style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1947mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Atoms</span></b>
1948tab. Note the <span class=SpellE><b style='mso-bidi-font-weight:normal'><span
1949style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1950mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>frac</span></b></span>
1951values are unchanged from what you originally entered. Don’t worry, they will
1952be corrected in the next refinement. We now have to set the refinement of <span
1953class=SpellE><b style='mso-bidi-font-weight:normal'><span style='font-family:
1954"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
1955minor-latin;mso-bidi-theme-font:minor-latin'>frac</span></b></span> for the
1956Fe/Al sites. There are many ways to do this, we will show you one method now.
1957Select row <b style='mso-bidi-font-weight:normal'><span style='font-family:
1958"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
1959minor-latin;mso-bidi-theme-font:minor-latin'>1</span></b> for Fe(2) and then
1960holding the Ctrl key down select rows <b style='mso-bidi-font-weight:normal'><span
1961style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1962mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>2-4</span></b>;
1963they will appear all blue or gray. Next select <b style='mso-bidi-font-weight:
1964normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1965minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Edit
1966Atoms/On selected atoms…/Refine selected;</span></b> a new window will appear</p>
1967
1968<p class=MsoListParagraphCxSpMiddle><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1969 id="Picture_x0020_32" o:spid="_x0000_i1033" type="#_x0000_t75" style='width:171.75pt;
1970 height:150pt;visibility:visible;mso-wrap-style:square'>
1971 <v:imagedata src="Neutron%20CW%20Powder%20Data_files/image040.png" o:title=""/>
1972</v:shape><![endif]--><![if !vml]><img width=229 height=200
1973src="Neutron%20CW%20Powder%20Data_files/image040.png" v:shapes="Picture_x0020_32"><![endif]></span><span
1974style='mso-spacerun:yes'> </span></p>
1975
1976<p class=MsoListParagraphCxSpMiddle>For now select <b style='mso-bidi-font-weight:
1977normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1978minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>F
1979– site fraction</span></b>. You could select all three, GSAS-II would refine <span
1980class=SpellE><b style='mso-bidi-font-weight:normal'><span style='font-family:
1981"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
1982minor-latin;mso-bidi-theme-font:minor-latin'>frac</span></b></span> &amp; <span
1983class=SpellE><b style='mso-bidi-font-weight:normal'><span style='font-family:
1984"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
1985minor-latin;mso-bidi-theme-font:minor-latin'>Uiso</span></b></span> but not the
1986coordinates as they are fixed as special positions in this case. The <b
1987style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1988mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1989minor-latin'>Atom</span></b> window will have an <b style='mso-bidi-font-weight:
1990normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1991minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>F</span></b>
1992in the refine column each of these atoms.</p>
1993
1994<p class=MsoListParagraphCxSpLast><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1995 id="Picture_x0020_33" o:spid="_x0000_i1032" type="#_x0000_t75" style='width:425.25pt;
1996 height:150.75pt;visibility:visible;mso-wrap-style:square'>
1997 <v:imagedata src="Neutron%20CW%20Powder%20Data_files/image041.png" o:title=""/>
1998</v:shape><![endif]--><![if !vml]><img width=567 height=201
1999src="Neutron%20CW%20Powder%20Data_files/image035.png" v:shapes="Picture_x0020_33"><![endif]></span><span
2000style='mso-spacerun:yes'> </span></p>
2001
2002<p class=MsoNormal>You are now ready for your second Rietveld refinement;
2003select <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2004mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2005minor-latin'>Calculate/Refine</span></b> from the left side of the menu bar.
2006There is now a much better fit with <span class=SpellE>Rwp</span> ~12% and a
2007powder pattern that looks like (select PWDR <span class=SpellE>garnet.raw</span>
2008from the GSAS-II data tree to see it)</p>
2009
2010<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2011 id="Picture_x0020_29" o:spid="_x0000_i1031" type="#_x0000_t75" style='width:457.5pt;
2012 height:392.25pt;visibility:visible;mso-wrap-style:square'>
2013 <v:imagedata src="Neutron%20CW%20Powder%20Data_files/image015.png" o:title=""/>
2014</v:shape><![endif]--><![if !vml]><img width=610 height=523
2015src="Neutron%20CW%20Powder%20Data_files/image037.png" v:shapes="Picture_x0020_29"><![endif]></span></p>
2016
2017<p class=MsoNormal>There appears to be some differences in peak intensities and
2018an interesting offset at the low end of the pattern. Let us add the remaining
2019atom parameters (<span class=SpellE>Uiso</span> for each and the O(xyz)
2020parameters. Go to <b style='mso-bidi-font-weight:normal'><span
2021style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2022mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Phases/garnet</span></b>
2023and select the <b style='mso-bidi-font-weight:normal'><span style='font-family:
2024"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
2025minor-latin;mso-bidi-theme-font:minor-latin'>Atoms</span></b> tab.</p>
2026
2027<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2028 id="Picture_x0020_24" o:spid="_x0000_i1030" type="#_x0000_t75" style='width:458.25pt;
2029 height:165.75pt;visibility:visible;mso-wrap-style:square'>
2030 <v:imagedata src="Neutron%20CW%20Powder%20Data_files/image014.png" o:title=""/>
2031</v:shape><![endif]--><![if !vml]><img width=611 height=221
2032src="Neutron%20CW%20Powder%20Data_files/image039.png" v:shapes="Picture_x0020_24"><![endif]></span></p>
2033
2034<p class=MsoNormal>Notice that the <span class=SpellE><b style='mso-bidi-font-weight:
2035normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2036minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>frac</span></b></span>
2037values for the Fe/Al atoms now conform to the constraints. For each atom in
2038turn, double click on the refine box. A pull down list will appear, select <b
2039style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2040mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2041minor-latin'>U</span></b> for the Y atom, <b style='mso-bidi-font-weight:normal'><span
2042style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2043mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>FU</span></b>
2044for Fe/Al atoms and <b style='mso-bidi-font-weight:normal'><span
2045style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2046mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>XU</span></b>
2047for the O atom. Your list should look like</p>
2048
2049<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2050 id="Picture_x0020_25" o:spid="_x0000_i1029" type="#_x0000_t75" style='width:459.75pt;
2051 height:166.5pt;visibility:visible;mso-wrap-style:square'>
2052 <v:imagedata src="Neutron%20CW%20Powder%20Data_files/image044.png" o:title=""/>
2053</v:shape><![endif]--><![if !vml]><img width=613 height=222
2054src="Neutron%20CW%20Powder%20Data_files/image042.png" v:shapes="Picture_x0020_25"><![endif]></span></p>
2055
2056<p class=MsoNormal><span class=GramE>when</span> done. Now you can do your
2057third Rietveld refinement; select <b style='mso-bidi-font-weight:normal'><span
2058style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2059mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Calculate/Refine</span></b>.
2060The resulting fit is</p>
2061
2062<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2063 id="Picture_x0020_40" o:spid="_x0000_i1028" type="#_x0000_t75" style='width:458.25pt;
2064 height:350.25pt;visibility:visible;mso-wrap-style:square'>
2065 <v:imagedata src="Neutron%20CW%20Powder%20Data_files/image019.png" o:title=""/>
2066</v:shape><![endif]--><![if !vml]><img width=611 height=467
2067src="Neutron%20CW%20Powder%20Data_files/image050.png" v:shapes="Picture_x0020_40"><![endif]></span></p>
2068
2069<p class=MsoNormal>with <span class=SpellE>Rwp</span> ~10%. There is still an
2070apparent peak offset at the ends of the pattern and perhaps some misfit of the
2071peak widths.</p>
2072
2073<p class=MsoNormal>The latter are determined by the U, V &amp; W parameters
2074found in the <b style='mso-bidi-font-weight:normal'><span style='font-family:
2075"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
2076minor-latin;mso-bidi-theme-font:minor-latin'>PWDR <span class=SpellE>garnet.raw</span>:
2077BANK1/Instrument Parameters</span></b> window. Go there and select their <b
2078style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2079mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Refine?</span></b>
2080flags (these are the checkboxes next to GSAS-II parameters). Next go to <b style='mso-bidi-font-weight:normal'><span
2081style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2082mso-hansi-theme-font:minor-latin'>Sample Parameters</span></b>.</p>
2083
2084<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2085 id="Picture_x0020_26" o:spid="_x0000_i1027" type="#_x0000_t75" style='width:468pt;
2086 height:169.5pt;visibility:visible;mso-wrap-style:square'>
2087 <v:imagedata src="Neutron%20CW%20Powder%20Data_files/image046.png" o:title=""/>
2088</v:shape><![endif]--><![if !vml]><img width=624 height=226
2089src="Neutron%20CW%20Powder%20Data_files/image051.png" v:shapes="Picture_x0020_26"><![endif]></span></p>
2090
2091<p class=MsoNormal>Notice that the Histogram scale factor is already being
2092refined. Now you will want to refine both <b style='mso-bidi-font-weight:normal'><span
2093style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2094mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Sample X
2095displacement</span></b> and <b style='mso-bidi-font-weight:normal'><span
2096style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2097mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Sample Y
2098displacement</span></b>. The values will be in <span style='font-family:Symbol'>m</span>m
2099if the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2100mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2101minor-latin'>Goniometer radius</span></b> is correct; enter 650 for that value.
2102Now you can do another Rietveld refinement; the fit</p>
2103
2104<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2105 id="Picture_x0020_42" o:spid="_x0000_i1026" type="#_x0000_t75" style='width:468pt;
2106 height:357.75pt;visibility:visible;mso-wrap-style:square'>
2107 <v:imagedata src="Neutron%20CW%20Powder%20Data_files/image021.png" o:title=""/>
2108</v:shape><![endif]--><![if !vml]><img width=624 height=477
2109src="Neutron%20CW%20Powder%20Data_files/image052.png" v:shapes="Picture_x0020_42"><![endif]></span></p>
2110
2111<p class=MsoNormal>is nearly perfect! <span class=SpellE>Rwp</span> = 5.18%.
2112You can look at the <span class=SpellE><b style='mso-bidi-font-weight:normal'><span
2113style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2114mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>YAG.lst</span></b></span>
2115output file for all the parameters and their respective <span class=SpellE>esds</span>.
2116I’ve pasted some of my results in below for you to compare.</p>
2117
2118<p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'>Refinement
2119results:<o:p></o:p></span></p>
2120
2121<p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'>---------------------------------------------------------------------------------------------------------------------------------------<o:p></o:p></span></p>
2122
2123<p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'><span
2124style='mso-spacerun:yes'> </span>Number of function calls: <span class=GramE>7<span
2125style='mso-spacerun:yes'>  </span>Number</span> of observations:<span
2126style='mso-spacerun:yes'>  </span>2677<span style='mso-spacerun:yes'> 
2127</span>Number of parameters:<span style='mso-spacerun:yes'>  </span>20<o:p></o:p></span></p>
2128
2129<p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'><span
2130style='mso-spacerun:yes'> </span>Refinement time =<span
2131style='mso-spacerun:yes'>    </span>3.448s,<span style='mso-spacerun:yes'>   
2132</span>0.862s/cycle, for 4 cycles<o:p></o:p></span></p>
2133
2134<p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'><span
2135style='mso-spacerun:yes'> </span><span class=SpellE>wR</span> =<span
2136style='mso-spacerun:yes'>    </span>5.18%, chi**2 =<span
2137style='mso-spacerun:yes'>      </span>10072.9, reduced chi**2 =<span
2138style='mso-spacerun:yes'>   </span>3.79<o:p></o:p></span></p>
2139
2140<p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'>----------------------------------------------------------------------------------------------------------------------------------<o:p></o:p></span></p>
2141
2142<p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'>Variables
2143generated by constraints<o:p></o:p></span></p>
2144
2145<p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'><o:p>&nbsp;</o:p></span></p>
2146
2147<p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'><span
2148style='mso-spacerun:yes'> </span>name<span style='mso-spacerun:yes'> 
2149</span>:<span style='mso-spacerun:yes'>     </span>0::AUiso:1<span
2150style='mso-spacerun:yes'>     </span>0::AUiso:3<span
2151style='mso-spacerun:yes'>          </span>0::A0<span
2152style='mso-spacerun:yes'>      </span>::constr0<span
2153style='mso-spacerun:yes'>      </span>::constr1<o:p></o:p></span></p>
2154
2155<p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'><span
2156style='mso-spacerun:yes'> </span><span class=GramE>value :</span><span
2157style='mso-spacerun:yes'>         </span>0.0035<span
2158style='mso-spacerun:yes'>        </span>-0.0004<span
2159style='mso-spacerun:yes'>         </span>0.0067<span
2160style='mso-spacerun:yes'>       </span><span
2161style='mso-spacerun:yes'> </span>-0.1083<span style='mso-spacerun:yes'>       
2162</span>-0.2843<o:p></o:p></span></p>
2163
2164<p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'><span
2165style='mso-spacerun:yes'> </span><span class=GramE>sig</span><span
2166style='mso-spacerun:yes'>   </span>:<span style='mso-spacerun:yes'>        
2167</span>0.0006<span style='mso-spacerun:yes'>         </span>0.0007<span
2168style='mso-spacerun:yes'>         </span>0.0000<span
2169style='mso-spacerun:yes'>         </span>0.0127<span
2170style='mso-spacerun:yes'>         </span>0.0104<o:p></o:p></span></p>
2171
2172<p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'><o:p>&nbsp;</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>Phases:<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>Result for phase:<span
2179style='mso-spacerun:yes'>  </span>garnet<o:p></o:p></span></p>
2180
2181<p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'><span
2182style='mso-spacerun:yes'> </span>Reciprocal metric tensor: <o:p></o:p></span></p>
2183
2184<p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'><span
2185style='mso-spacerun:yes'>  </span><span class=GramE>names :</span><span
2186style='mso-spacerun:yes'>            </span>A11<span
2187style='mso-spacerun:yes'>            </span>A22<span
2188style='mso-spacerun:yes'>            </span>A33<span
2189style='mso-spacerun:yes'>            </span>A12<span
2190style='mso-spacerun:yes'>            </span>A13<span
2191style='mso-spacerun:yes'>            </span>A23<o:p></o:p></span></p>
2192
2193<p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'><span
2194style='mso-spacerun:yes'>  </span>values:<span style='mso-spacerun:yes'>   
2195</span>0.006738782<span style='mso-spacerun:yes'>    </span>0.006738782<span
2196style='mso-spacerun:yes'>    </span>0.006738782<span
2197style='mso-spacerun:yes'>    </span>0.000000000<span
2198style='mso-spacerun:yes'>    </span>0.000000000<span
2199style='mso-spacerun:yes'>    </span>0.000000000<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><span class=SpellE><span class=GramE>esds</span></span><span
2203class=GramE><span style='mso-spacerun:yes'>  </span>:</span><span
2204style='mso-spacerun:yes'>    </span>0.000000268<span
2205style='mso-spacerun:yes'>                                                                          
2206</span><o:p></o:p></span></p>
2207
2208<p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'><span
2209style='mso-spacerun:yes'> </span>New unit cell:<o:p></o:p></span></p>
2210
2211<p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'><span
2212style='mso-spacerun:yes'>  </span><span class=GramE>names :</span><span
2213style='mso-spacerun:yes'>           </span>a<span style='mso-spacerun:yes'> 
2214</span><span style='mso-spacerun:yes'>         </span>b<span
2215style='mso-spacerun:yes'>           </span>c<span
2216style='mso-spacerun:yes'>       </span>alpha<span
2217style='mso-spacerun:yes'>        </span>beta<span
2218style='mso-spacerun:yes'>       </span>gamma<span
2219style='mso-spacerun:yes'>      </span>Volume<o:p></o:p></span></p>
2220
2221<p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'><span
2222style='mso-spacerun:yes'>  </span>values:<span style='mso-spacerun:yes'>  
2223</span>12.181739<span style='mso-spacerun:yes'>   </span>12.181739<span
2224style='mso-spacerun:yes'>   </span>12.181739<span style='mso-spacerun:yes'>    
2225</span>90.0000<span style='mso-spacerun:yes'>     </span>90.0000<span
2226style='mso-spacerun:yes'>     </span>90.0000<span style='mso-spacerun:yes'>   
2227</span>1807.706<o:p></o:p></span></p>
2228
2229<p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'><span
2230style='mso-spacerun:yes'>  </span><span class=SpellE><span class=GramE>esds</span></span><span
2231class=GramE><span style='mso-spacerun:yes'>  </span>:</span><span
2232style='mso-spacerun:yes'>    </span>0.000242<span
2233style='mso-spacerun:yes'>                                                                  
2234</span>0.036<o:p></o:p></span></p>
2235
2236<p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'><o:p>&nbsp;</o:p></span></p>
2237
2238<p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'><span
2239style='mso-spacerun:yes'> </span>Atoms:<o:p></o:p></span></p>
2240
2241<p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'><span
2242style='mso-spacerun:yes'>   </span>name<span style='mso-spacerun:yes'>     
2243</span>x<span style='mso-spacerun:yes'>         </span>y<span
2244style='mso-spacerun:yes'>         </span>z<span style='mso-spacerun:yes'>     
2245</span><span class=SpellE>frac</span><span style='mso-spacerun:yes'>   </span><span
2246class=SpellE>Uiso</span><span style='mso-spacerun:yes'>     </span>U11<span
2247style='mso-spacerun:yes'>     </span>U22<span style='mso-spacerun:yes'>    
2248</span>U33<span style='mso-spacerun:yes'>     </span>U12<span
2249style='mso-spacerun:yes'>     </span>U13<span style='mso-spacerun:yes'>    
2250</span>U23<o:p></o:p></span></p>
2251
2252<p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'>---------------------------------------------------------------------------------------------------------------------------------------<o:p></o:p></span></p>
2253
2254<p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'><span
2255style='mso-spacerun:yes'>   </span><span class=GramE>Y(</span>1) <span
2256style='mso-spacerun:yes'>     </span>Y:<o:p></o:p></span></p>
2257
2258<p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'><span
2259style='mso-spacerun:yes'> </span>values:<span style='mso-spacerun:yes'>  
2260</span>0.12500<span style='mso-spacerun:yes'>   </span>0.00000<span
2261style='mso-spacerun:yes'>   </span>0.25000<span style='mso-spacerun:yes'>  
2262</span>1.000 0.00442<o:p></o:p></span></p>
2263
2264<p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'><span
2265style='mso-spacerun:yes'> </span><span class=GramE>sig</span><span
2266style='mso-spacerun:yes'>   </span>:<span
2267style='mso-spacerun:yes'>                                       </span>0.00035<o:p></o:p></span></p>
2268
2269<p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'><span
2270style='mso-spacerun:yes'>  </span><span class=GramE>Fe(</span>2)<span
2271style='mso-spacerun:yes'>     </span>Fe:<o:p></o:p></span></p>
2272
2273<p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'><span
2274style='mso-spacerun:yes'> </span>values:<span style='mso-spacerun:yes'>  
2275</span>0.00000<span style='mso-spacerun:yes'>   </span>0.00000<span
2276style='mso-spacerun:yes'>   </span>0.00000<span style='mso-spacerun:yes'>  
2277</span>0.577 0.00347<o:p></o:p></span></p>
2278
2279<p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'><span
2280style='mso-spacerun:yes'> </span><span class=GramE>sig</span><span
2281style='mso-spacerun:yes'>   </span>:<span
2282style='mso-spacerun:yes'>                                 </span>0.009 0.00059<o:p></o:p></span></p>
2283
2284<p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'><span
2285style='mso-spacerun:yes'>  </span><span class=GramE>Al(</span>3)<span
2286style='mso-spacerun:yes'>     </span>Al:<o:p></o:p></span></p>
2287
2288<p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'><span
2289style='mso-spacerun:yes'> </span>values:<span style='mso-spacerun:yes'>  
2290</span>0.00000<span style='mso-spacerun:yes'>   </span>0.00000<span
2291style='mso-spacerun:yes'>   </span>0.00000<span style='mso-spacerun:yes'>  
2292</span>0.423 0.00347<o:p></o:p></span></p>
2293
2294<p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'><span
2295style='mso-spacerun:yes'> </span><span class=GramE>sig</span><span
2296style='mso-spacerun:yes'>   </span>:<span
2297style='mso-spacerun:yes'>                                 </span>0.009 0.00059<o:p></o:p></span></p>
2298
2299<p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'><span
2300style='mso-spacerun:yes'>  </span><span class=GramE>Al(</span>4)<span
2301style='mso-spacerun:yes'>     </span>Al:<o:p></o:p></span></p>
2302
2303<p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'><span
2304style='mso-spacerun:yes'> </span>values:<span style='mso-spacerun:yes'>  
2305</span>0.37500<span style='mso-spacerun:yes'>   </span>0.00000<span
2306style='mso-spacerun:yes'>   </span>0.25000<span style='mso-spacerun:yes'>  
2307</span>0.701-0.00041<o:p></o:p></span></p>
2308
2309<p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'><span
2310style='mso-spacerun:yes'> </span><span class=GramE>sig</span><span
2311style='mso-spacerun:yes'>   </span>:<span
2312style='mso-spacerun:yes'>                                 </span>0.007 0.00074<o:p></o:p></span></p>
2313
2314<p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'><span
2315style='mso-spacerun:yes'>  </span><span class=GramE>Fe(</span>5)<span
2316style='mso-spacerun:yes'>     </span>Fe:<o:p></o:p></span></p>
2317
2318<p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'><span
2319style='mso-spacerun:yes'> </span>values:<span style='mso-spacerun:yes'>  
2320</span>0.37500<span style='mso-spacerun:yes'>   </span>0.00000<span
2321style='mso-spacerun:yes'>   </span>0.25000<span style='mso-spacerun:yes'>  
2322</span>0.299-0.00041<o:p></o:p></span></p>
2323
2324<p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'><span
2325style='mso-spacerun:yes'> </span><span class=GramE>sig</span><span
2326style='mso-spacerun:yes'>   </span>:<span
2327style='mso-spacerun:yes'>                                 </span>0.007 0.00074<o:p></o:p></span></p>
2328
2329<p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'><span
2330style='mso-spacerun:yes'>   </span><span class=GramE>O(</span>6)<span
2331style='mso-spacerun:yes'>      </span>O:<o:p></o:p></span></p>
2332
2333<p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'><span
2334style='mso-spacerun:yes'> </span>values:<span style='mso-spacerun:yes'> 
2335</span>-0.02942<span style='mso-spacerun:yes'>   </span>0.05390<span
2336style='mso-spacerun:yes'>   </span>0.15059<span style='mso-spacerun:yes'>  
2337</span>1.000 0.00472<o:p></o:p></span></p>
2338
2339<p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'><span
2340style='mso-spacerun:yes'> </span><span class=GramE>sig</span><span
2341style='mso-spacerun:yes'>   </span>:<span style='mso-spacerun:yes'>  
2342</span>0.00006<span style='mso-spacerun:yes'>   </span>0.00006<span
2343style='mso-spacerun:yes'>   </span>0.00007<span
2344style='mso-spacerun:yes'>         </span>0.00027<o:p></o:p></span></p>
2345
2346<p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'><o:p>&nbsp;</o:p></span></p>
2347
2348<p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'><span
2349style='mso-spacerun:yes'> </span>Phase:<span style='mso-spacerun:yes'>  </span><span
2350class=GramE>garnet<span style='mso-spacerun:yes'>  </span>in</span>
2351histogram:<span style='mso-spacerun:yes'>  </span>PWDR <span class=SpellE>garnet.raw</span>
2352Bank 1<o:p></o:p></span></p>
2353
2354<p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'>----------------------------------------------------------------------------------------------------------------------------------<o:p></o:p></span></p>
2355
2356<p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'><span
2357style='mso-spacerun:yes'> </span>Final refinement RF, RF^2 = 2.27%, 3.70% on 89
2358reflections<o:p></o:p></span></p>
2359
2360<p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'><span
2361style='mso-spacerun:yes'> </span>Bragg intensity sum = 2.74e+05<o:p></o:p></span></p>
2362
2363<p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'><o:p>&nbsp;</o:p></span></p>
2364
2365<p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'><span
2366style='mso-spacerun:yes'> </span>Histogram:<span style='mso-spacerun:yes'> 
2367</span>PWDR <span class=SpellE>garnet.raw</span> Bank <span class=GramE>1<span
2368style='mso-spacerun:yes'>  </span>histogram</span> Id:<span
2369style='mso-spacerun:yes'>  </span>0<o:p></o:p></span></p>
2370
2371<p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'>---------------------------------------------------------------------------------------------------------------------------------------<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>PWDR histogram weight factor = 1.000<o:p></o:p></span></p>
2375
2376<p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'><span
2377style='mso-spacerun:yes'> </span>Final refinement <span class=SpellE>wR</span>
2378= 5.18% on 2677 observations in this histogram<o:p></o:p></span></p>
2379
2380<p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'><span
2381style='mso-spacerun:yes'> </span>Other residuals: R = 4.22%, <span
2382class=SpellE>Rb</span> = 3.40%, <span class=SpellE>wRb</span> = 3.55% <span
2383class=SpellE>wRmin</span> = 2.67%<o:p></o:p></span></p>
2384
2385<p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'><span
2386style='mso-spacerun:yes'> </span>Instrument type:<span
2387style='mso-spacerun:yes'>  </span>Debye-<span class=SpellE>Scherrer</span><o:p></o:p></span></p>
2388
2389<p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'><o:p>&nbsp;</o:p></span></p>
2390
2391<p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'><span
2392style='mso-spacerun:yes'> </span>Sample Parameters:<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><span class=GramE>names :</span><span
2396style='mso-spacerun:yes'>         </span>Scale<span
2397style='mso-spacerun:yes'>    </span>Absorption<span
2398style='mso-spacerun:yes'>     </span><span class=SpellE>DisplaceX</span><span
2399style='mso-spacerun:yes'>     </span><span class=SpellE>DisplaceY</span><o:p></o:p></span></p>
2400
2401<p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'><span
2402style='mso-spacerun:yes'> </span>values:<span style='mso-spacerun:yes'>     
2403</span>612.9203<span style='mso-spacerun:yes'>  </span><span
2404style='mso-spacerun:yes'>      </span>0.0000<span style='mso-spacerun:yes'>    
2405</span>1242.4926<span style='mso-spacerun:yes'>    </span>-2837.8867<o:p></o:p></span></p>
2406
2407<p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'><span
2408style='mso-spacerun:yes'> </span><span class=GramE>sig</span><span
2409style='mso-spacerun:yes'>   </span>:<span style='mso-spacerun:yes'>       
2410</span>3.4719<span style='mso-spacerun:yes'>                    
2411</span>53.7322<span style='mso-spacerun:yes'>      </span>117.5487<o:p></o:p></span></p>
2412
2413<p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'><o:p>&nbsp;</o:p></span></p>
2414
2415<p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'><span
2416style='mso-spacerun:yes'> </span>Instrument Parameters:<o:p></o:p></span></p>
2417
2418<p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'><span
2419style='mso-spacerun:yes'> </span><span class=GramE>names :</span><span
2420style='mso-spacerun:yes'>         </span>Lam<span style='mso-spacerun:yes'>   
2421</span><span class=SpellE>Polariz</span>.<span style='mso-spacerun:yes'>       
2422</span>SH/L<span style='mso-spacerun:yes'>           </span>U<span
2423style='mso-spacerun:yes'>           </span>V<span
2424style='mso-spacerun:yes'>           </span>W<span
2425style='mso-spacerun:yes'>           </span>X<o:p></o:p></span></p>
2426
2427<p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'><span
2428style='mso-spacerun:yes'> </span><span class=GramE>value :</span><span
2429style='mso-spacerun:yes'>    </span>1.909000<span style='mso-spacerun:yes'>   
2430</span>0.000000<span style='mso-spacerun:yes'>    </span>0.002000<span
2431style='mso-spacerun:yes'>  </span>258.609371 -645.406449<span
2432style='mso-spacerun:yes'>  </span>572.149553<span style='mso-spacerun:yes'>   
2433</span>0.000000<o:p></o:p></span></p>
2434
2435<p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'><span
2436style='mso-spacerun:yes'> </span><span class=GramE>sig</span><span
2437style='mso-spacerun:yes'>   </span>:<span
2438style='mso-spacerun:yes'>                                       
2439</span>4.221864<span style='mso-spacerun:yes'>   </span>10.112266<span
2440style='mso-spacerun:yes'>    </span>5.820126<span
2441style='mso-spacerun:yes'>            </span><o:p></o:p></span></p>
2442
2443<p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'><o:p>&nbsp;</o:p></span></p>
2444
2445<p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'><span
2446style='mso-spacerun:yes'> </span>Instrument Parameters:<o:p></o:p></span></p>
2447
2448<p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'><span
2449style='mso-spacerun:yes'> </span><span class=GramE>names :</span><span
2450style='mso-spacerun:yes'>           </span>Y<span
2451style='mso-spacerun:yes'>        </span>Zero<o:p></o:p></span></p>
2452
2453<p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'><span
2454style='mso-spacerun:yes'> </span><span class=GramE>value :</span><span
2455style='mso-spacerun:yes'>    </span>0.000000<span style='mso-spacerun:yes'>  
2456</span>-0.129218<o:p></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><span class=GramE>sig</span><span
2460style='mso-spacerun:yes'>   </span>:<span style='mso-spacerun:yes'>   </span><span
2461style='mso-spacerun:yes'>             </span>0.005984<o:p></o:p></span></p>
2462
2463<p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'><o:p>&nbsp;</o:p></span></p>
2464
2465<p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'><span
2466style='mso-spacerun:yes'> </span>Background function:<span
2467style='mso-spacerun:yes'>  </span><span class=SpellE>chebyschev</span><o:p></o:p></span></p>
2468
2469<p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'><span
2470style='mso-spacerun:yes'> </span><span class=GramE>value :</span><span
2471style='mso-spacerun:yes'>      </span>121.3<span style='mso-spacerun:yes'>   
2472</span>-27.19<span style='mso-spacerun:yes'>     </span>27.04<o:p></o:p></span></p>
2473
2474<p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'><span
2475style='mso-spacerun:yes'> </span><span class=GramE>sig</span><span
2476style='mso-spacerun:yes'>   </span>:<span style='mso-spacerun:yes'>    
2477</span>0.2834<span style='mso-spacerun:yes'>     </span>0.537<span
2478style='mso-spacerun:yes'>    </span>0.9925<o:p></o:p></span></p>
2479
2480<p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'><span
2481style='mso-spacerun:yes'> </span>Background sums: empirical 2.41e+04, Debye 0,
2482peaks 0, Total 2.41e+04<o:p></o:p></span></p>
2483
2484<p class=MsoNormal>A useful display to examine is given by selecting <b
2485style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2486mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2487minor-latin'>Covariance</span></b> in the GSAS-II data tree</p>
2488
2489<p class=MsoNormal><span style='font-family:"Courier New";mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2490 id="Picture_x0020_27" o:spid="_x0000_i1025" type="#_x0000_t75" style='width:457.5pt;
2491 height:392.25pt;visibility:visible;mso-wrap-style:square'>
2492 <v:imagedata src="Neutron%20CW%20Powder%20Data_files/image048.png" o:title=""/>
2493</v:shape><![endif]--><![if !vml]><img width=610 height=523
2494src="Neutron%20CW%20Powder%20Data_files/image053.png" v:shapes="Picture_x0020_27"><![endif]></span><span
2495style='font-family:"Courier New"'><o:p></o:p></span></p>
2496
2497<p class=MsoNormal>This is a graphical rendering of the variance-covariance
2498matrix from the last refinement. This matrix is symmetric about the diagonal;
2499moving your cursor about it will display parameter names, values and <span
2500class=SpellE>esds</span> on the diagonal and the covariance between a pair of
2501parameters off the diagonal. Intense red or green indicates high covariance
2502(green for + and red for -) and yellow is for close to zero covariance. High <span
2503class=SpellE>covariances</span> naturally occur for profile coefficients and for
2504background parameters. You can change the color scheme, the default is <span
2505class=SpellE><b style='mso-bidi-font-weight:normal'><span style='font-family:
2506"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
2507minor-latin'>RdYlGn</span></b></span>. If during the course of one of your
2508refinements you see white bands in this display: that is the signature of some
2509singularities in your refinement. The offending parameter(s) should not be
2510refined independently; perhaps a constraint/equivalence is needed.</p>
2511
2512</div>
2513
2514</body>
2515
2516</html>
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