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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"/>
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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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786        {mso-style-noshow:yes;
787        mso-style-priority:99;
788        color:blue;
789        text-decoration:underline;
790        text-underline:single;}
791a:visited, span.MsoHyperlinkFollowed
792        {mso-style-noshow:yes;
793        mso-style-priority:99;
794        color:purple;
795        text-decoration:underline;
796        text-underline:single;}
797p.MsoDocumentMap, li.MsoDocumentMap, div.MsoDocumentMap
798        {mso-style-noshow:yes;
799        mso-style-priority:99;
800        mso-style-link:"Document Map Char";
801        margin:0in;
802        margin-bottom:.0001pt;
803        mso-pagination:widow-orphan;
804        font-size:8.0pt;
805        font-family:"Tahoma",sans-serif;
806        mso-fareast-font-family:"Times New Roman";
807        mso-fareast-theme-font:minor-fareast;}
808p
809        {mso-style-noshow:yes;
810        mso-style-priority:99;
811        mso-margin-top-alt:auto;
812        margin-right:0in;
813        mso-margin-bottom-alt:auto;
814        margin-left:0in;
815        mso-pagination:widow-orphan;
816        font-size:12.0pt;
817        font-family:"Times New Roman",serif;
818        mso-fareast-font-family:"Times New Roman";
819        mso-fareast-theme-font:minor-fareast;}
820pre
821        {mso-style-noshow:yes;
822        mso-style-priority:99;
823        mso-style-link:"HTML Preformatted Char";
824        margin:0in;
825        margin-bottom:.0001pt;
826        mso-pagination:widow-orphan;
827        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;
828        font-size:10.0pt;
829        font-family:"Courier New";
830        mso-fareast-font-family:"Times New Roman";}
831p.MsoAcetate, li.MsoAcetate, div.MsoAcetate
832        {mso-style-noshow:yes;
833        mso-style-priority:99;
834        mso-style-link:"Balloon Text Char";
835        margin:0in;
836        margin-bottom:.0001pt;
837        mso-pagination:widow-orphan;
838        font-size:8.0pt;
839        font-family:"Tahoma",sans-serif;
840        mso-fareast-font-family:"Times New Roman";
841        mso-fareast-theme-font:minor-fareast;}
842span.MsoPlaceholderText
843        {mso-style-noshow:yes;
844        mso-style-priority:99;
845        mso-style-unhide:no;
846        color:gray;}
847p.MsoNoSpacing, li.MsoNoSpacing, div.MsoNoSpacing
848        {mso-style-noshow:yes;
849        mso-style-priority:1;
850        mso-style-unhide:no;
851        mso-style-qformat:yes;
852        mso-style-parent:"";
853        margin:0in;
854        margin-bottom:.0001pt;
855        mso-pagination:widow-orphan;
856        font-size:12.0pt;
857        font-family:"Times New Roman",serif;
858        mso-fareast-font-family:"Times New Roman";
859        mso-fareast-theme-font:minor-fareast;}
860p.MsoListParagraph, li.MsoListParagraph, div.MsoListParagraph
861        {mso-style-noshow:yes;
862        mso-style-priority:34;
863        mso-style-unhide:no;
864        mso-style-qformat:yes;
865        margin-top:0in;
866        margin-right:0in;
867        margin-bottom:0in;
868        margin-left:.5in;
869        margin-bottom:.0001pt;
870        mso-add-space:auto;
871        mso-pagination:widow-orphan;
872        font-size:12.0pt;
873        font-family:"Times New Roman",serif;
874        mso-fareast-font-family:"Times New Roman";
875        mso-fareast-theme-font:minor-fareast;}
876p.MsoListParagraphCxSpFirst, li.MsoListParagraphCxSpFirst, div.MsoListParagraphCxSpFirst
877        {mso-style-noshow:yes;
878        mso-style-priority:34;
879        mso-style-unhide:no;
880        mso-style-qformat:yes;
881        mso-style-type:export-only;
882        margin-top:0in;
883        margin-right:0in;
884        margin-bottom:0in;
885        margin-left:.5in;
886        margin-bottom:.0001pt;
887        mso-add-space:auto;
888        mso-pagination:widow-orphan;
889        font-size:12.0pt;
890        font-family:"Times New Roman",serif;
891        mso-fareast-font-family:"Times New Roman";
892        mso-fareast-theme-font:minor-fareast;}
893p.MsoListParagraphCxSpMiddle, li.MsoListParagraphCxSpMiddle, div.MsoListParagraphCxSpMiddle
894        {mso-style-noshow:yes;
895        mso-style-priority:34;
896        mso-style-unhide:no;
897        mso-style-qformat:yes;
898        mso-style-type:export-only;
899        margin-top:0in;
900        margin-right:0in;
901        margin-bottom:0in;
902        margin-left:.5in;
903        margin-bottom:.0001pt;
904        mso-add-space:auto;
905        mso-pagination:widow-orphan;
906        font-size:12.0pt;
907        font-family:"Times New Roman",serif;
908        mso-fareast-font-family:"Times New Roman";
909        mso-fareast-theme-font:minor-fareast;}
910p.MsoListParagraphCxSpLast, li.MsoListParagraphCxSpLast, div.MsoListParagraphCxSpLast
911        {mso-style-noshow:yes;
912        mso-style-priority:34;
913        mso-style-unhide:no;
914        mso-style-qformat:yes;
915        mso-style-type:export-only;
916        margin-top:0in;
917        margin-right:0in;
918        margin-bottom:0in;
919        margin-left:.5in;
920        margin-bottom:.0001pt;
921        mso-add-space:auto;
922        mso-pagination:widow-orphan;
923        font-size:12.0pt;
924        font-family:"Times New Roman",serif;
925        mso-fareast-font-family:"Times New Roman";
926        mso-fareast-theme-font:minor-fareast;}
927span.MsoIntenseReference
928        {mso-style-priority:32;
929        mso-style-unhide:no;
930        mso-style-qformat:yes;
931        font-variant:small-caps;
932        color:#C0504D;
933        mso-themecolor:accent2;
934        letter-spacing:.25pt;
935        font-weight:bold;
936        text-decoration:underline;
937        text-underline:single;}
938span.Heading1Char
939        {mso-style-name:"Heading 1 Char";
940        mso-style-priority:9;
941        mso-style-unhide:no;
942        mso-style-locked:yes;
943        mso-style-link:"Heading 1";
944        mso-ansi-font-size:24.0pt;
945        mso-bidi-font-size:24.0pt;
946        font-family:"Times New Roman",serif;
947        mso-ascii-font-family:"Times New Roman";
948        mso-fareast-font-family:"Times New Roman";
949        mso-fareast-theme-font:minor-fareast;
950        mso-hansi-font-family:"Times New Roman";
951        mso-bidi-font-family:"Times New Roman";
952        mso-font-kerning:18.0pt;
953        font-weight:bold;}
954span.Heading2Char
955        {mso-style-name:"Heading 2 Char";
956        mso-style-priority:9;
957        mso-style-unhide:no;
958        mso-style-locked:yes;
959        mso-style-link:"Heading 2";
960        mso-ansi-font-size:18.0pt;
961        mso-bidi-font-size:18.0pt;
962        font-family:"Times New Roman",serif;
963        mso-ascii-font-family:"Times New Roman";
964        mso-fareast-font-family:"Times New Roman";
965        mso-fareast-theme-font:minor-fareast;
966        mso-hansi-font-family:"Times New Roman";
967        mso-bidi-font-family:"Times New Roman";
968        font-weight:bold;}
969span.Heading3Char
970        {mso-style-name:"Heading 3 Char";
971        mso-style-noshow:yes;
972        mso-style-priority:9;
973        mso-style-unhide:no;
974        mso-style-locked:yes;
975        mso-style-link:"Heading 3";
976        mso-ansi-font-size:13.5pt;
977        mso-bidi-font-size:13.5pt;
978        font-family:"Times New Roman",serif;
979        mso-ascii-font-family:"Times New Roman";
980        mso-fareast-font-family:"Times New Roman";
981        mso-fareast-theme-font:minor-fareast;
982        mso-hansi-font-family:"Times New Roman";
983        mso-bidi-font-family:"Times New Roman";
984        font-weight:bold;}
985span.Heading4Char
986        {mso-style-name:"Heading 4 Char";
987        mso-style-noshow:yes;
988        mso-style-priority:9;
989        mso-style-unhide:no;
990        mso-style-locked:yes;
991        mso-style-link:"Heading 4";
992        mso-ansi-font-size:13.0pt;
993        mso-bidi-font-size:13.0pt;
994        font-family:"Cambria",serif;
995        mso-ascii-font-family:Cambria;
996        mso-ascii-theme-font:major-latin;
997        mso-fareast-font-family:"Times New Roman";
998        mso-fareast-theme-font:major-fareast;
999        mso-hansi-font-family:Cambria;
1000        mso-hansi-theme-font:major-latin;
1001        mso-bidi-font-family:"Times New Roman";
1002        mso-bidi-theme-font:major-bidi;
1003        color:#4F81BD;
1004        mso-themecolor:accent1;
1005        font-weight:bold;
1006        font-style:italic;}
1007span.Heading5Char
1008        {mso-style-name:"Heading 5 Char";
1009        mso-style-noshow:yes;
1010        mso-style-priority:9;
1011        mso-style-unhide:no;
1012        mso-style-locked:yes;
1013        mso-style-link:"Heading 5";
1014        mso-ansi-font-size:12.0pt;
1015        mso-bidi-font-size:12.0pt;
1016        font-family:"Times New Roman",serif;
1017        mso-ascii-font-family:"Times New Roman";
1018        mso-fareast-font-family:"Times New Roman";
1019        mso-fareast-theme-font:minor-fareast;
1020        mso-hansi-font-family:"Times New Roman";
1021        mso-bidi-font-family:"Times New Roman";
1022        color:#4F4FFF;
1023        font-weight:bold;}
1024span.HTMLPreformattedChar
1025        {mso-style-name:"HTML Preformatted Char";
1026        mso-style-noshow:yes;
1027        mso-style-priority:99;
1028        mso-style-unhide:no;
1029        mso-style-locked:yes;
1030        mso-style-link:"HTML Preformatted";
1031        mso-ansi-font-size:10.0pt;
1032        mso-bidi-font-size:10.0pt;
1033        font-family:"Courier New";
1034        mso-ascii-font-family:"Courier New";
1035        mso-fareast-font-family:"Times New Roman";
1036        mso-hansi-font-family:"Courier New";
1037        mso-bidi-font-family:"Courier New";}
1038p.msonormal0, li.msonormal0, div.msonormal0
1039        {mso-style-name:msonormal;
1040        mso-style-noshow:yes;
1041        mso-style-priority:99;
1042        mso-style-unhide:no;
1043        mso-margin-top-alt:auto;
1044        margin-right:0in;
1045        mso-margin-bottom-alt:auto;
1046        margin-left:0in;
1047        mso-pagination:widow-orphan;
1048        font-size:12.0pt;
1049        font-family:"Times New Roman",serif;
1050        mso-fareast-font-family:"Times New Roman";
1051        mso-fareast-theme-font:minor-fareast;}
1052span.DocumentMapChar
1053        {mso-style-name:"Document Map Char";
1054        mso-style-noshow:yes;
1055        mso-style-priority:99;
1056        mso-style-unhide:no;
1057        mso-style-locked:yes;
1058        mso-style-link:"Document Map";
1059        mso-ansi-font-size:8.0pt;
1060        mso-bidi-font-size:8.0pt;
1061        font-family:"Tahoma",sans-serif;
1062        mso-ascii-font-family:Tahoma;
1063        mso-fareast-font-family:"Times New Roman";
1064        mso-fareast-theme-font:minor-fareast;
1065        mso-hansi-font-family:Tahoma;
1066        mso-bidi-font-family:Tahoma;}
1067span.BalloonTextChar
1068        {mso-style-name:"Balloon Text Char";
1069        mso-style-noshow:yes;
1070        mso-style-priority:99;
1071        mso-style-unhide:no;
1072        mso-style-locked:yes;
1073        mso-style-link:"Balloon Text";
1074        mso-ansi-font-size:8.0pt;
1075        mso-bidi-font-size:8.0pt;
1076        font-family:"Tahoma",sans-serif;
1077        mso-ascii-font-family:Tahoma;
1078        mso-fareast-font-family:"Times New Roman";
1079        mso-fareast-theme-font:minor-fareast;
1080        mso-hansi-font-family:Tahoma;
1081        mso-bidi-font-family:Tahoma;}
1082span.SpellE
1083        {mso-style-name:"";
1084        mso-spl-e:yes;}
1085span.GramE
1086        {mso-style-name:"";
1087        mso-gram-e:yes;}
1088.MsoChpDefault
1089        {mso-style-type:export-only;
1090        mso-default-props:yes;
1091        font-size:10.0pt;
1092        mso-ansi-font-size:10.0pt;
1093        mso-bidi-font-size:10.0pt;
1094        font-family:"Calibri",sans-serif;
1095        mso-ascii-font-family:Calibri;
1096        mso-ascii-theme-font:minor-latin;
1097        mso-fareast-font-family:Calibri;
1098        mso-fareast-theme-font:minor-latin;
1099        mso-hansi-font-family:Calibri;
1100        mso-hansi-theme-font:minor-latin;
1101        mso-bidi-font-family:"Times New Roman";
1102        mso-bidi-theme-font:minor-bidi;}
1103@page WordSection1
1104        {size:8.5in 11.0in;
1105        margin:1.0in 1.0in 1.0in 1.0in;
1106        mso-header-margin:.5in;
1107        mso-footer-margin:.5in;
1108        mso-paper-source:0;}
1109div.WordSection1
1110        {page:WordSection1;}
1111 /* List Definitions */
1112 @list l0
1113        {mso-list-id:48263107;
1114        mso-list-type:hybrid;
1115        mso-list-template-ids:454311350 67698703 67698713 67698715 67698703 67698713 67698715 67698703 67698713 67698715;}
1116@list l0:level1
1117        {mso-level-tab-stop:none;
1118        mso-level-number-position:left;
1119        text-indent:-.25in;}
1120@list l0:level2
1121        {mso-level-number-format:alpha-lower;
1122        mso-level-tab-stop:none;
1123        mso-level-number-position:left;
1124        text-indent:-.25in;}
1125@list l0:level3
1126        {mso-level-number-format:roman-lower;
1127        mso-level-tab-stop:none;
1128        mso-level-number-position:right;
1129        text-indent:-9.0pt;}
1130@list l0:level4
1131        {mso-level-tab-stop:none;
1132        mso-level-number-position:left;
1133        text-indent:-.25in;}
1134@list l0:level5
1135        {mso-level-number-format:alpha-lower;
1136        mso-level-tab-stop:none;
1137        mso-level-number-position:left;
1138        text-indent:-.25in;}
1139@list l0:level6
1140        {mso-level-number-format:roman-lower;
1141        mso-level-tab-stop:none;
1142        mso-level-number-position:right;
1143        text-indent:-9.0pt;}
1144@list l0:level7
1145        {mso-level-tab-stop:none;
1146        mso-level-number-position:left;
1147        text-indent:-.25in;}
1148@list l0:level8
1149        {mso-level-number-format:alpha-lower;
1150        mso-level-tab-stop:none;
1151        mso-level-number-position:left;
1152        text-indent:-.25in;}
1153@list l0:level9
1154        {mso-level-number-format:roman-lower;
1155        mso-level-tab-stop:none;
1156        mso-level-number-position:right;
1157        text-indent:-9.0pt;}
1158@list l1
1159        {mso-list-id:443815929;
1160        mso-list-type:hybrid;
1161        mso-list-template-ids:-766208474 67698703 67698713 67698715 67698703 67698713 67698715 67698703 67698713 67698715;}
1162@list l1:level1
1163        {mso-level-tab-stop:none;
1164        mso-level-number-position:left;
1165        text-indent:-.25in;}
1166@list l1:level2
1167        {mso-level-number-format:alpha-lower;
1168        mso-level-tab-stop:none;
1169        mso-level-number-position:left;
1170        text-indent:-.25in;}
1171@list l1:level3
1172        {mso-level-number-format:roman-lower;
1173        mso-level-tab-stop:none;
1174        mso-level-number-position:right;
1175        text-indent:-9.0pt;}
1176@list l1:level4
1177        {mso-level-tab-stop:none;
1178        mso-level-number-position:left;
1179        text-indent:-.25in;}
1180@list l1:level5
1181        {mso-level-number-format:alpha-lower;
1182        mso-level-tab-stop:none;
1183        mso-level-number-position:left;
1184        text-indent:-.25in;}
1185@list l1:level6
1186        {mso-level-number-format:roman-lower;
1187        mso-level-tab-stop:none;
1188        mso-level-number-position:right;
1189        text-indent:-9.0pt;}
1190@list l1:level7
1191        {mso-level-tab-stop:none;
1192        mso-level-number-position:left;
1193        text-indent:-.25in;}
1194@list l1:level8
1195        {mso-level-number-format:alpha-lower;
1196        mso-level-tab-stop:none;
1197        mso-level-number-position:left;
1198        text-indent:-.25in;}
1199@list l1:level9
1200        {mso-level-number-format:roman-lower;
1201        mso-level-tab-stop:none;
1202        mso-level-number-position:right;
1203        text-indent:-9.0pt;}
1204@list l2
1205        {mso-list-id:608973138;
1206        mso-list-type:hybrid;
1207        mso-list-template-ids:-1449999034 67698703 67698713 67698715 67698703 67698713 67698715 67698703 67698713 67698715;}
1208@list l2:level1
1209        {mso-level-tab-stop:none;
1210        mso-level-number-position:left;
1211        text-indent:-.25in;}
1212@list l2:level2
1213        {mso-level-number-format:alpha-lower;
1214        mso-level-tab-stop:none;
1215        mso-level-number-position:left;
1216        text-indent:-.25in;}
1217@list l2:level3
1218        {mso-level-number-format:roman-lower;
1219        mso-level-tab-stop:none;
1220        mso-level-number-position:right;
1221        text-indent:-9.0pt;}
1222@list l2:level4
1223        {mso-level-tab-stop:none;
1224        mso-level-number-position:left;
1225        text-indent:-.25in;}
1226@list l2:level5
1227        {mso-level-number-format:alpha-lower;
1228        mso-level-tab-stop:none;
1229        mso-level-number-position:left;
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1551</head>
1552
1553<body lang=EN-US link=blue vlink=purple style='tab-interval:.5in'>
1554
1555<div class=WordSection1>
1556
1557<h1>Combined X-ray/neutron refinement – PbSO<sub>4</sub></h1>
1558
1559<P><B>A video version of this tutorial is available at
1560<A href="https://anl.box.com/v/Combinedrefinement" target="_blank">
1561https://anl.box.com/v/Combinedrefinement</A></B></P>
1562
1563<p class=MsoNormal>In this training exercise you will refine the structure of
1564lead <span class=SpellE>sulphate</span> using both constant wavelength X-ray
1565and neutron data. The problem here is that the two experiments were done at
1566different temperatures (X-ray at room temperature &amp; neutron at low
1567temperature) so the patterns don’t correspond to the same lattice parameters.
1568The structure is orthorhombic with five different atomic sites. The exercise
1569will finish with the generation of the two Fourier maps and you can then see
1570the effects the different neutron scattering lengths and x-ray scattering
1571factors have on the maps. The neutron data was taken on the D1a powder
1572diffractometer at the ILL, Grenoble, France using 1.909Å wavelength neutrons, while
1573the x-ray data was taken on a standard laboratory Bragg-Brentano diffractometer
1574with Cu K<span style='font-family:Symbol'>a</span> radiation.</p>
1575
1576<p class=MsoNormal>We recommend that you do the two exercises <strong><span
1577style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1578mso-hansi-theme-font:minor-latin;mso-bidi-font-weight:normal'>Laboratory X-ray
1579Powder Data</span></strong><strong><span style='font-weight:normal'> </span></strong><strong><span
1580style='font-weight:normal;mso-bidi-font-weight:bold'>and</span> </strong><strong><span
1581style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1582mso-hansi-theme-font:minor-latin;mso-bidi-font-weight:normal'>Neutron CW Powder
1583Data</span></strong><strong><span style='font-weight:normal'> Rietveld
1584refinements</span>.</strong></p>
1585
1586<p class=MsoNormal>If you have not done so already, start GSAS-II.</p>
1587
1588<h2>Step 1: Read in the data files</h2>
1589
1590<p class=MsoListParagraphCxSpFirst style='text-indent:-.25in;mso-list:l2 level1 lfo2'><![if !supportLists]><span
1591style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span
1592style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Use
1593the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1594mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1595minor-latin'>Import/Powder Data/from GSAS powder data file</span></b> menu item
1596to read the first data file into GSAS-II. This read option is set to read any
1597of the powder data formats defined for GSAS (angles in <span class=SpellE>centidegrees</span>).
1598Other submenu items will read the <span class=SpellE><b style='mso-bidi-font-weight:
1599normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1600minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>cif</span></b></span>
1601format or the <span class=SpellE><b style='mso-bidi-font-weight:normal'><span
1602style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1603mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>xye</span></b></span>
1604format (angles in degrees) used by <span class=SpellE>Topas</span>, etc.<span
1605style='mso-spacerun:yes'>  </span>Change the file directory to <span
1606class=SpellE><b style='mso-bidi-font-weight:normal'><span style='font-family:
1607"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
1608minor-latin;mso-bidi-theme-font:minor-latin'>CWCombined</span></b></span><b
1609style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1610mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1611minor-latin'>/data</span></b><span style='font-family:"Calibri",sans-serif;
1612mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1613minor-latin'> to find the file; you will need to change the file type to <b
1614style='mso-bidi-font-weight:normal'>All files (*.*)</b> to find the desired
1615file.</span></p>
1616
1617<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l2 level1 lfo2'><![if !supportLists]><span
1618style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>2.<span
1619style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Select
1620the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1621mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1622minor-latin'>PBSO4.CWN</span></b><span style='font-family:"Calibri",sans-serif;
1623mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1624minor-latin'> data</span> file in the file dialog and press <b
1625style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1626mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1627minor-latin'>Open</span></b>. There will be a Dialog box asking <b
1628style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1629mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1630minor-latin'>Is this the file you want?</span></b> Press <span class=GramE><b
1631style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1632mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1633minor-latin'>Yes</span></b></span> button to proceed. NB: don’t be tempted to
1634also read in the PBSO4.XRA file at the same time; GSAS-II will apply the same
1635instrument parameter file (next step) to both!</p>
1636
1637<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l2 level1 lfo2'><![if !supportLists]><span
1638style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>3.<span
1639style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Select
1640the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1641mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1642minor-latin'>inst_d1a.prm</span></b> instrument parameter file in the second
1643dialog and press <b style='mso-bidi-font-weight:normal'><span style='font-family:
1644"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
1645minor-latin;mso-bidi-theme-font:minor-latin'>Open</span></b>. The plot will
1646show the neutron powder data.</p>
1647
1648<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l2 level1 lfo2'><![if !supportLists]><span
1649style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>4.<span
1650style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Again
1651use <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1652mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1653minor-latin'>Import/Powder Data/from GSAS powder data file</span></b> menu item
1654to read the second data file into GSAS-II; <span style='font-family:"Calibri",sans-serif;
1655mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1656minor-latin'>; you will need to change the file type to <b style='mso-bidi-font-weight:
1657normal'>All files (*.*)</b> to find the desired file.</span></p>
1658
1659<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l2 level1 lfo2'><![if !supportLists]><span
1660style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>5.<span
1661style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Select
1662the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1663mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1664minor-latin'>PBSO4.XRA</span></b><span style='font-family:"Calibri",sans-serif;
1665mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1666minor-latin'> data</span> file in the file dialog and press <b
1667style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1668mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1669minor-latin'>Open</span></b>. There will be a Dialog box asking <b
1670style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1671mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1672minor-latin'>Is this the file you want?</span></b> Press <b style='mso-bidi-font-weight:
1673normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1674minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Yes</span></b>
1675button to proceed.</p>
1676
1677<p class=MsoListParagraphCxSpLast style='text-indent:-.25in;mso-list:l2 level1 lfo2'><![if !supportLists]><span
1678style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>6.<span
1679style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Select
1680the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1681mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1682minor-latin'>INST_XRY.PRM</span></b> instrument parameter file in the second
1683dialog and press <b style='mso-bidi-font-weight:normal'><span style='font-family:
1684"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
1685minor-latin;mso-bidi-theme-font:minor-latin'>Open</span></b>. On the plot press
1686the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1687mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1688minor-latin'>m</span></b> key; the plot will show both data sets; the x-ray one
1689as blue ‘<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1690mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1691minor-latin'>+</span></b>’ marks and the neutron one as a blue curve.</p>
1692
1693<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shapetype
1694 id="_x0000_t75" coordsize="21600,21600" o:spt="75" o:preferrelative="t"
1695 path="m@4@5l@4@11@9@11@9@5xe" filled="f" stroked="f">
1696 <v:stroke joinstyle="miter"/>
1697 <v:formulas>
1698  <v:f eqn="if lineDrawn pixelLineWidth 0"/>
1699  <v:f eqn="sum @0 1 0"/>
1700  <v:f eqn="sum 0 0 @1"/>
1701  <v:f eqn="prod @2 1 2"/>
1702  <v:f eqn="prod @3 21600 pixelWidth"/>
1703  <v:f eqn="prod @3 21600 pixelHeight"/>
1704  <v:f eqn="sum @0 0 1"/>
1705  <v:f eqn="prod @6 1 2"/>
1706  <v:f eqn="prod @7 21600 pixelWidth"/>
1707  <v:f eqn="sum @8 21600 0"/>
1708  <v:f eqn="prod @7 21600 pixelHeight"/>
1709  <v:f eqn="sum @10 21600 0"/>
1710 </v:formulas>
1711 <v:path o:extrusionok="f" gradientshapeok="t" o:connecttype="rect"/>
1712 <o:lock v:ext="edit" aspectratio="t"/>
1713</v:shapetype><v:shape id="Picture_x0020_14" o:spid="_x0000_i1038" type="#_x0000_t75"
1714 style='width:468pt;height:401.25pt;visibility:visible;mso-wrap-style:square'>
1715 <v:imagedata src="Combined%20refinement_files/image014.png" o:title=""/>
1716</v:shape><![endif]--><![if !vml]><img width=624 height=535
1717src="Combined%20refinement_files/image015.png" v:shapes="Picture_x0020_14"><![endif]></span></p>
1718
1719<p class=MsoNormal>If you set the focus on the plot (press a mouse button with
1720the cursor in the plot frame) and then press ‘<b style='mso-bidi-font-weight:
1721normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1722minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>q</span></b>’,
1723the plot will be redrawn with q(=2<span style='font-family:Symbol'>p</span>/d)
1724as the x-axis putting both data sets on the same scale for easier comparison.</p>
1725
1726<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1727 id="Picture_x0020_15" o:spid="_x0000_i1037" type="#_x0000_t75" style='width:468pt;
1728 height:401.25pt;visibility:visible;mso-wrap-style:square'>
1729 <v:imagedata src="Combined%20refinement_files/image016.png" o:title=""/>
1730</v:shape><![endif]--><![if !vml]><img width=624 height=535
1731src="Combined%20refinement_files/image017.png" v:shapes="Picture_x0020_15"><![endif]></span></p>
1732
1733<p class=MsoNormal>The <b style='mso-bidi-font-weight:normal'><span
1734style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1735mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>GSAS-II data
1736tree</span></b> now has two sets of <b style='mso-bidi-font-weight:normal'><span
1737style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1738mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>PWDR</span></b>
1739entries; they can be distinguished by their different data set names. I’ve
1740expanded the window so the entire data tree is shown here.</p>
1741
1742<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1743 id="Picture_x0020_16" o:spid="_x0000_i1036" type="#_x0000_t75" style='width:312pt;
1744 height:445.5pt;visibility:visible;mso-wrap-style:square'>
1745 <v:imagedata src="Combined%20refinement_files/image018.png" o:title=""/>
1746</v:shape><![endif]--><![if !vml]><img width=416 height=594
1747src="Combined%20refinement_files/image018.png" v:shapes="Picture_x0020_16"><![endif]></span></p>
1748
1749<h2>Step 2. Enter the phase information for PbSO<sub>4</sub></h2>
1750
1751<p class=MsoNormal>Lead <span class=SpellE>sulphate</span> has the same
1752structure as BaSO<sub>4</sub>; we will start with the crystallographic
1753information given in <span class=SpellE>Wycoff</span> (“Crystal Structures Vol
17543, p 46). The space group is <b style='mso-bidi-font-weight:normal'><span
1755style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1756mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>P n m a</span></b>
1757(don’t forget the spaces between the axial fields) with a = <b
1758style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1759mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1760minor-latin'>8.480</span></b>, b = <b style='mso-bidi-font-weight:normal'><span
1761style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1762mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>5.398</span></b>
1763and c = <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1764mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1765minor-latin'>6.958</span></b>. The coordinates given by <span class=SpellE>Wycoff</span>
1766are</p>
1767
1768<table class=MsoTableGrid border=1 cellspacing=0 cellpadding=0
1769 style='border-collapse:collapse;border:none;mso-border-alt:solid windowtext .5pt;
1770 mso-yfti-tbllook:1184;mso-padding-alt:0in 5.4pt 0in 5.4pt'>
1771 <tr style='mso-yfti-irow:0;mso-yfti-firstrow:yes;height:14.25pt'>
1772  <td width=103 valign=top style='width:77.4pt;border:solid windowtext 1.0pt;
1773  mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt;height:14.25pt'>
1774  <p class=MsoNormal align=center style='text-align:center'>Type</p>
1775  </td>
1776  <td width=103 valign=top style='width:77.4pt;border:solid windowtext 1.0pt;
1777  border-left:none;mso-border-left-alt:solid windowtext .5pt;mso-border-alt:
1778  solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt;height:14.25pt'>
1779  <p class=MsoNormal align=center style='text-align:center'>X</p>
1780  </td>
1781  <td width=103 valign=top style='width:77.4pt;border:solid windowtext 1.0pt;
1782  border-left:none;mso-border-left-alt:solid windowtext .5pt;mso-border-alt:
1783  solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt;height:14.25pt'>
1784  <p class=MsoNormal align=center style='text-align:center'>Y</p>
1785  </td>
1786  <td width=103 valign=top style='width:77.4pt;border:solid windowtext 1.0pt;
1787  border-left:none;mso-border-left-alt:solid windowtext .5pt;mso-border-alt:
1788  solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt;height:14.25pt'>
1789  <p class=MsoNormal align=center style='text-align:center'>Z</p>
1790  </td>
1791 </tr>
1792 <tr style='mso-yfti-irow:1;height:14.25pt'>
1793  <td width=103 valign=top style='width:77.4pt;border:solid windowtext 1.0pt;
1794  border-top:none;mso-border-top-alt:solid windowtext .5pt;mso-border-alt:solid windowtext .5pt;
1795  padding:0in 5.4pt 0in 5.4pt;height:14.25pt'>
1796  <p class=MsoNormal align=center style='text-align:center'><span class=SpellE>Pb</span></p>
1797  </td>
1798  <td width=103 valign=top style='width:77.4pt;border-top:none;border-left:
1799  none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt;
1800  mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt;
1801  mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt;height:14.25pt'>
1802  <p class=MsoNormal align=center style='text-align:center'>0.1882</p>
1803  </td>
1804  <td width=103 valign=top style='width:77.4pt;border-top:none;border-left:
1805  none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt;
1806  mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt;
1807  mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt;height:14.25pt'>
1808  <p class=MsoNormal align=center style='text-align:center'>0.25</p>
1809  </td>
1810  <td width=103 valign=top style='width:77.4pt;border-top:none;border-left:
1811  none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt;
1812  mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt;
1813  mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt;height:14.25pt'>
1814  <p class=MsoNormal align=center style='text-align:center'>0.167</p>
1815  </td>
1816 </tr>
1817 <tr style='mso-yfti-irow:2;height:14.25pt'>
1818  <td width=103 valign=top style='width:77.4pt;border:solid windowtext 1.0pt;
1819  border-top:none;mso-border-top-alt:solid windowtext .5pt;mso-border-alt:solid windowtext .5pt;
1820  padding:0in 5.4pt 0in 5.4pt;height:14.25pt'>
1821  <p class=MsoNormal align=center style='text-align:center'>S</p>
1822  </td>
1823  <td width=103 valign=top style='width:77.4pt;border-top:none;border-left:
1824  none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt;
1825  mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt;
1826  mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt;height:14.25pt'>
1827  <p class=MsoNormal align=center style='text-align:center'>0.063</p>
1828  </td>
1829  <td width=103 valign=top style='width:77.4pt;border-top:none;border-left:
1830  none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt;
1831  mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt;
1832  mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt;height:14.25pt'>
1833  <p class=MsoNormal align=center style='text-align:center'>0.25</p>
1834  </td>
1835  <td width=103 valign=top style='width:77.4pt;border-top:none;border-left:
1836  none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt;
1837  mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt;
1838  mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt;height:14.25pt'>
1839  <p class=MsoNormal align=center style='text-align:center'>0.686</p>
1840  </td>
1841 </tr>
1842 <tr style='mso-yfti-irow:3;height:14.25pt'>
1843  <td width=103 valign=top style='width:77.4pt;border:solid windowtext 1.0pt;
1844  border-top:none;mso-border-top-alt:solid windowtext .5pt;mso-border-alt:solid windowtext .5pt;
1845  padding:0in 5.4pt 0in 5.4pt;height:14.25pt'>
1846  <p class=MsoNormal align=center style='text-align:center'>O</p>
1847  </td>
1848  <td width=103 valign=top style='width:77.4pt;border-top:none;border-left:
1849  none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt;
1850  mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt;
1851  mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt;height:14.25pt'>
1852  <p class=MsoNormal align=center style='text-align:center'>-0.095</p>
1853  </td>
1854  <td width=103 valign=top style='width:77.4pt;border-top:none;border-left:
1855  none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt;
1856  mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt;
1857  mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt;height:14.25pt'>
1858  <p class=MsoNormal align=center style='text-align:center'>0.25</p>
1859  </td>
1860  <td width=103 valign=top style='width:77.4pt;border-top:none;border-left:
1861  none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt;
1862  mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt;
1863  mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt;height:14.25pt'>
1864  <p class=MsoNormal align=center style='text-align:center'>0.600</p>
1865  </td>
1866 </tr>
1867 <tr style='mso-yfti-irow:4;height:14.25pt'>
1868  <td width=103 valign=top style='width:77.4pt;border:solid windowtext 1.0pt;
1869  border-top:none;mso-border-top-alt:solid windowtext .5pt;mso-border-alt:solid windowtext .5pt;
1870  padding:0in 5.4pt 0in 5.4pt;height:14.25pt'>
1871  <p class=MsoNormal align=center style='text-align:center'>O</p>
1872  </td>
1873  <td width=103 valign=top style='width:77.4pt;border-top:none;border-left:
1874  none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt;
1875  mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt;
1876  mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt;height:14.25pt'>
1877  <p class=MsoNormal align=center style='text-align:center'>0.181</p>
1878  </td>
1879  <td width=103 valign=top style='width:77.4pt;border-top:none;border-left:
1880  none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt;
1881  mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt;
1882  mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt;height:14.25pt'>
1883  <p class=MsoNormal align=center style='text-align:center'>0.25</p>
1884  </td>
1885  <td width=103 valign=top style='width:77.4pt;border-top:none;border-left:
1886  none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt;
1887  mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt;
1888  mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt;height:14.25pt'>
1889  <p class=MsoNormal align=center style='text-align:center'>0.543</p>
1890  </td>
1891 </tr>
1892 <tr style='mso-yfti-irow:5;mso-yfti-lastrow:yes;height:14.25pt'>
1893  <td width=103 valign=top style='width:77.4pt;border:solid windowtext 1.0pt;
1894  border-top:none;mso-border-top-alt:solid windowtext .5pt;mso-border-alt:solid windowtext .5pt;
1895  padding:0in 5.4pt 0in 5.4pt;height:14.25pt'>
1896  <p class=MsoNormal align=center style='text-align:center'>O</p>
1897  </td>
1898  <td width=103 valign=top style='width:77.4pt;border-top:none;border-left:
1899  none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt;
1900  mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt;
1901  mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt;height:14.25pt'>
1902  <p class=MsoNormal align=center style='text-align:center'>0.085</p>
1903  </td>
1904  <td width=103 valign=top style='width:77.4pt;border-top:none;border-left:
1905  none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt;
1906  mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt;
1907  mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt;height:14.25pt'>
1908  <p class=MsoNormal align=center style='text-align:center'>0.026</p>
1909  </td>
1910  <td width=103 valign=top style='width:77.4pt;border-top:none;border-left:
1911  none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt;
1912  mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt;
1913  mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt;height:14.25pt'>
1914  <p class=MsoNormal align=center style='text-align:center'>0.806</p>
1915  </td>
1916 </tr>
1917</table>
1918
1919<p class=MsoNormal>Begin by selecting <b style='mso-bidi-font-weight:normal'><span
1920style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1921mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Data/Add new phase</span></b>
1922in the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1923mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1924minor-latin'>GSAS-II data tree</span></b> menu, use <b style='mso-bidi-font-weight:
1925normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1926minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>PbSO4</span></b>
1927for the phase name and then fill in the space group and lattice parameters in
1928the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1929mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1930minor-latin'>General</span></b> tab of the <b style='mso-bidi-font-weight:normal'><span
1931style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1932mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Phase data
1933for PbSO4</span></b> window. When done, you should have</p>
1934
1935<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1936 id="Picture_x0020_17" o:spid="_x0000_i1035" type="#_x0000_t75" style='width:468pt;
1937 height:272.25pt;visibility:visible;mso-wrap-style:square'>
1938 <v:imagedata src="Combined%20refinement_files/image019.png" o:title=""/>
1939</v:shape><![endif]--><![if !vml]><img width=624 height=363
1940src="Combined%20refinement_files/image020.png" v:shapes="Picture_x0020_17"><![endif]></span></p>
1941
1942<p class=MsoNormal>Next select the <b style='mso-bidi-font-weight:normal'><span
1943style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1944mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Atoms</span></b>
1945tab, select <b style='mso-bidi-font-weight:normal'><span style='font-family:
1946"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
1947minor-latin;mso-bidi-theme-font:minor-latin'>Edit Atoms/Append</span></b> <b
1948style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1949mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1950minor-latin'>atom</span></b> 5 times to fill in sufficient blank atoms for this
1951structure. Then fill in the atom <b style='mso-bidi-font-weight:normal'><span
1952style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1953mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Type</span></b>
1954and <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1955mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1956minor-latin'>xyz</span></b> positions. When done, you should have</p>
1957
1958<p class=MsoNormal><span style='mso-spacerun:yes'> </span><span
1959style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_18"
1960 o:spid="_x0000_i1034" type="#_x0000_t75" style='width:468pt;height:187.5pt;
1961 visibility:visible;mso-wrap-style:square'>
1962 <v:imagedata src="Combined%20refinement_files/image021.png" o:title=""/>
1963</v:shape><![endif]--><![if !vml]><img width=624 height=250
1964src="Combined%20refinement_files/image022.png" v:shapes="Picture_x0020_18"><![endif]></span></p>
1965
1966<h2>Step 3. Add data to the phase</h2>
1967
1968<p class=MsoNormal>Next you have to select the powder patterns to be used for the
1969PbSO<sub>4</sub> phase. To start select the <b style='mso-bidi-font-weight:
1970normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1971minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Data</span></b>
1972tab of the <b style='mso-bidi-font-weight:normal'><span style='font-family:
1973"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
1974minor-latin;mso-bidi-theme-font:minor-latin'>Phase data for PbSO4</span></b>
1975window. Then select the <b style='mso-bidi-font-weight:normal'><span
1976style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1977mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Edit Phase/Add
1978powder histograms</span></b> menu item; select <span class=SpellE><b
1979style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1980mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1981minor-latin'>SetAll</span></b></span> to include both patterns and press <b
1982style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1983mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1984minor-latin'>OK</span></b>. The <b style='mso-bidi-font-weight:normal'><span
1985style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1986mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Phase data
1987for PBSO4</span></b> window will list both patterns </p>
1988
1989<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1990 id="Picture_x0020_19" o:spid="_x0000_i1033" type="#_x0000_t75" style='width:468pt;
1991 height:323.25pt;visibility:visible;mso-wrap-style:square'>
1992 <v:imagedata src="Combined%20refinement_files/image023.png" o:title=""/>
1993</v:shape><![endif]--><![if !vml]><img width=624 height=431
1994src="Combined%20refinement_files/image024.png" v:shapes="Picture_x0020_19"><![endif]></span></p>
1995
1996<h2>Step 4. 1<sup>st</sup> Rietveld refinement</h2>
1997
1998<p class=MsoNormal>Now do a preliminary Rietveld refinement; GSAS-II will first
1999ask for a project file name. We assume <b style='mso-bidi-font-weight:normal'><span
2000style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2001mso-hansi-theme-font:minor-latin'>NXPbSO4</span></b>.gpx is used (don’t put in
2002the extension). The refinement will finish with Rwp~18% for the neutron data
2003and Rwp~41% for the X-ray pattern. Now look closely at the fit. The plot should
2004be in q and with just one pattern selected (use ‘<b style='mso-bidi-font-weight:
2005normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2006minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>q</span></b>’
2007and ‘<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2008mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2009minor-latin'>m</span></b>’ options on the plot to get there). Although the fit
2010is poor, the calculated peaks appear to be close to the right positions in the
2011x-ray pattern</p>
2012
2013<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2014 id="Picture_x0020_20" o:spid="_x0000_i1032" type="#_x0000_t75" style='width:468pt;
2015 height:401.25pt;visibility:visible;mso-wrap-style:square'>
2016 <v:imagedata src="Combined%20refinement_files/image025.png" o:title=""/>
2017</v:shape><![endif]--><![if !vml]><img width=624 height=535
2018src="Combined%20refinement_files/image026.png" v:shapes="Picture_x0020_20"><![endif]></span></p>
2019
2020<p class=MsoNormal><span class=GramE>but</span> are shifted to lower q in the
2021neutron pattern.</p>
2022
2023<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2024 id="Picture_x0020_21" o:spid="_x0000_i1031" type="#_x0000_t75" style='width:468pt;
2025 height:401.25pt;visibility:visible;mso-wrap-style:square'>
2026 <v:imagedata src="Combined%20refinement_files/image027.png" o:title=""/>
2027</v:shape><![endif]--><![if !vml]><img width=624 height=535
2028src="Combined%20refinement_files/image028.png" v:shapes="Picture_x0020_21"><![endif]></span></p>
2029
2030<p class=MsoNormal>This is the result of thermal expansion of PbSO<sub>4</sub>
2031and the lower temperature used for the neutron data collection.</p>
2032
2033<h2>Step 5. Select some parameters and 2<sup>nd</sup> Rietveld refinement</h2>
2034
2035<p class=MsoNormal>To improve the refinement you should first select the <b
2036style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2037mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2038minor-latin'>Refine unit cell</span></b> in the <b style='mso-bidi-font-weight:
2039normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2040minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>General</span></b>
2041tab of the <b style='mso-bidi-font-weight:normal'><span style='font-family:
2042"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
2043minor-latin;mso-bidi-theme-font:minor-latin'>Phase data for PbSO4</span></b>
2044window and then select <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'>Calculate/Refine</span></b>
2047in the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2048mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2049minor-latin'>GSAS-II data tree</span></b> window. The x-ray <span class=SpellE>Rwp</span>
2050will improve (~38%) but the neutron <span class=SpellE>Rwp</span> will be a bit
2051worse (~20%) as the least squares seeks a global minimum.</p>
2052
2053<h2>Step 6. Allow for thermal expansion and 3<sup>rd</sup> Rietveld refinement</h2>
2054
2055<p class=MsoNormal>In GSAS-II there are explicit parameters for thermal
2056“strain”; find them in the <b style='mso-bidi-font-weight:normal'><span
2057style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2058mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Data</span></b>
2059tab in the <b style='mso-bidi-font-weight:normal'><span style='font-family:
2060"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
2061minor-latin;mso-bidi-theme-font:minor-latin'>Phase data for PbSO4</span></b> window.
2062Select the <b style='mso-bidi-font-weight:normal'><span style='font-family:
2063"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
2064minor-latin'>PWDR PBSO4.CWN</span></b> entry for the neutron data. I’ve
2065expanded the window slightly to see everything</p>
2066
2067<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2068 id="Picture_x0020_22" o:spid="_x0000_i1030" type="#_x0000_t75" style='width:468pt;
2069 height:323.25pt;visibility:visible;mso-wrap-style:square'>
2070 <v:imagedata src="Combined%20refinement_files/image029.png" o:title=""/>
2071</v:shape><![endif]--><![if !vml]><img width=624 height=431
2072src="Combined%20refinement_files/image030.png" v:shapes="Picture_x0020_22"><![endif]></span></p>
2073
2074<p class=MsoNormal>Select the three parameters (<b style='mso-bidi-font-weight:
2075normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2076minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>D11</span></b>,
2077<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2078mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2079minor-latin'>D22</span></b> and <b style='mso-bidi-font-weight:normal'><span
2080style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2081mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>D33</span></b>)
2082under <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2083mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2084minor-latin'>Hydrostatic/Elastic strain</span></b> for refinement and do
2085another Rietveld refinement. There is immediate improvement for both data sets;
2086the neutron Rwp~15% and the x-ray Rwp~31%. Moreover, the peaks are in the right
2087places for both data sets, although the shapes aren’t right. We will deal with
2088them next.</p>
2089
2090<h2>Step 7. Crystallite size and <span class=SpellE>mustrain</span> selection
2091and 4<sup>th</sup> Rietveld refinement</h2>
2092
2093<p class=MsoNormal>The peak shapes are affected by sample broadening; the
2094relevant parameters are found in the <b style='mso-bidi-font-weight:normal'><span
2095style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2096mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Data</span></b>
2097tab of <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2098mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2099minor-latin'>Phase data for PbSO4</span></b> window. There is a set for each
2100powder pattern. However, the neutron data is of much lower resolution than the
2101x-ray data and is thus less sensitive to sample broadening effects. Select <span
2102class=SpellE><b style='mso-bidi-font-weight:normal'><span style='font-family:
2103"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
2104minor-latin;mso-bidi-theme-font:minor-latin'>Cryst</span></b></span><b
2105style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2106mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2107minor-latin'>. size(</span></b><b style='mso-bidi-font-weight:normal'><span
2108style='font-family:Symbol;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
2109minor-latin'>m</span></b><b style='mso-bidi-font-weight:normal'><span
2110style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2111mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>m)</span></b>
2112and <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'>microstrain</span></b></span>
2115only for the x-ray data (2 parameters) and then do another Rietveld refinement.
2116The x-ray fit is significantly improved (Rwp~26%) while the neutron fit is
2117unchanged (Rwp~15%). Examine the two plots in detail; the neutron plot shows
2118mostly differences in peak intensity and the x-ray data shows differences in
2119peak positions.</p>
2120
2121<h2>Step 8. Structure and x-ray sample displacement and 5<sup>th</sup> Rietveld
2122refinement</h2>
2123
2124<p class=MsoNormal>The peak intensity differences in the neutron case are more
2125apparent than in the x-ray case because all atoms contribute about equally to
2126the neutron scattering, while the <span class=SpellE>Pb</span> atom dominates
2127the x-ray pattern. On the other hand, the sample position in a Bragg-Brentano
2128diffractometer is almost never properly located tangent to the focusing circle
2129and the sample position for something inside a cryostat on a neutron
2130diffractometer isn’t very well known either <span class=GramE>So</span> we’ll
2131refine these things next.</p>
2132
2133<p class=MsoListParagraphCxSpFirst style='text-indent:-.25in;mso-list:l1 level1 lfo4'><![if !supportLists]><span
2134style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span
2135style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Select
2136the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2137mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2138minor-latin'>PWDR PBSO4.XRA BANK 1</span></b> item in the <b style='mso-bidi-font-weight:
2139normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2140minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>GSAS-II
2141data tree</span></b> and select <b style='mso-bidi-font-weight:normal'><span
2142style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2143mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Sample
2144Parameters</span></b>. Check <b style='mso-bidi-font-weight:normal'><span
2145style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2146mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Sample
2147displacement</span></b> for refinement and make sure <b style='mso-bidi-font-weight:
2148normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2149minor-latin;mso-hansi-theme-font:minor-latin'>Bragg-Brentano</span></b> is the <b
2150style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2151mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Diffractometer
2152type</span></b>.</p>
2153
2154<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l1 level1 lfo4'><![if !supportLists]><span
2155style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>2.<span
2156style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Select
2157the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2158mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2159minor-latin'>PWDR PbSO4.CWN Bank 1</span></b> item and select <b
2160style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2161mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2162minor-latin'>Sample Parameters</span></b>. Make sure Diffractometer type is <b
2163style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2164mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2165minor-latin'>Debye-<span class=SpellE>Scherrer</span></span></b> then change <b
2166style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2167mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2168minor-latin'>Goniometer radius</span></b> to <b style='mso-bidi-font-weight:
2169normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2170minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>650</span></b>
2171mm and check both <b style='mso-bidi-font-weight:normal'><span
2172style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2173mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Sample X</span></b>
2174&amp; <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2175mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2176minor-latin'>Sample Y <span class=SpellE>displ</span>.</span></b> <span
2177class=GramE>parameters</span> for refinement. </p>
2178
2179<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l1 level1 lfo4'><![if !supportLists]><span
2180style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>3.<span
2181style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Select
2182<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2183mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2184minor-latin'>Phases/PbSO4</span></b> in the <b style='mso-bidi-font-weight:
2185normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2186minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>GSAS-II
2187data tree</span></b> and select the <b style='mso-bidi-font-weight:normal'><span
2188style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2189mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Atoms</span></b>
2190tab. Double click the <b style='mso-bidi-font-weight:normal'><span
2191style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2192mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>refine</span></b>
2193column heading. Select <b style='mso-bidi-font-weight:normal'><span
2194style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2195mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>X</span></b>
2196and <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2197mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2198minor-latin'>U</span></b> for refinement and press <b style='mso-bidi-font-weight:
2199normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2200minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>OK</span></b>.</p>
2201
2202<p class=MsoListParagraphCxSpLast style='text-indent:-.25in;mso-list:l1 level1 lfo4'><![if !supportLists]><span
2203style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>4.<span
2204style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Do
2205the Rietveld refinement. The fit improves on both patterns; <span class=SpellE>Rwp</span>=7.05%
2206for the neutron data and <span class=SpellE>Rwp</span>=12.09% for the x-ray
2207data.</p>
2208
2209<p class=MsoNormal>If you look at <b style='mso-bidi-font-weight:normal'><span
2210style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2211mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Sample
2212Parameters</span></b> for the neutron pattern, you’ll see that the sample
2213position is about 2mm off in the X-direction &amp; 1mm off in the Y-direction.
2214Compare this to the X-ray data where the sample is displaced ~75&#956;m. Both
2215had a substantial effect on the fit.</p>
2216
2217<h2>Step 9. Instrument parameters <span class=Heading2Char><span
2218style='font-weight:normal'>a</span></span>nd 6<sup>th</sup> Rietveld refinement</h2>
2219
2220<p class=MsoNormal>Finally (perhaps), we can do the refinement of the <b
2221style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2222mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2223minor-latin'>U</span></b>, <b style='mso-bidi-font-weight:normal'><span
2224style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2225mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>V</span></b>
2226and &amp; <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2227mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2228minor-latin'>W</span></b> Gaussian profile parameters for both data sets. These
2229are found in the Instrument Parameters item under each <b style='mso-bidi-font-weight:
2230normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2231minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>PWDR</span></b>
2232entry in the <b style='mso-bidi-font-weight:normal'><span style='font-family:
2233"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
2234minor-latin;mso-bidi-theme-font:minor-latin'>GSAS-II data tree</span></b>.
2235Don’t refine the x-ray or neutron <b style='mso-bidi-font-weight:normal'><span
2236style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2237mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Zero</span></b>,
2238that isn’t usually the problem if the instrument is reasonably well cared for
2239(zero calibration makes it 0.001<span style='font-family:Symbol;mso-ascii-font-family:
2240"Times New Roman";mso-hansi-font-family:"Times New Roman";mso-char-type:symbol;
2241mso-symbol-font-family:Symbol'><span style='mso-char-type:symbol;mso-symbol-font-family:
2242Symbol'>°</span></span> or better); we’ve already dealt with peak offset issues
2243by refining sample positions Additional changes to consider are to move the
2244lower limit on the x-ray and neutron data to just below the 1<sup>st</sup>
2245peak, set the upper limit to the gap just below the end of the neutron pattern.
2246With this the final <span class=SpellE>Rwp</span>=4.53% for the neutron data
2247and <span class=SpellE>Rwp</span>=10.99% for the x-ray data. The x-ray plot is</p>
2248
2249<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2250 id="Picture_x0020_23" o:spid="_x0000_i1029" type="#_x0000_t75" style='width:468pt;
2251 height:401.25pt;visibility:visible;mso-wrap-style:square'>
2252 <v:imagedata src="Combined%20refinement_files/image031.png" o:title=""/>
2253</v:shape><![endif]--><![if !vml]><img width=624 height=535
2254src="Combined%20refinement_files/image032.png" v:shapes="Picture_x0020_23"><![endif]></span></p>
2255
2256<p class=MsoNormal>I adjusted the plot with the <b style='mso-bidi-font-weight:
2257normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2258minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Pan</span></b>
2259<span class=GramE>button</span> and repositioned the reflection tick marks;
2260they can be dragged anywhere with the mouse. The neutron pattern looks like</p>
2261
2262<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2263 id="Picture_x0020_24" o:spid="_x0000_i1028" type="#_x0000_t75" style='width:468pt;
2264 height:401.25pt;visibility:visible;mso-wrap-style:square'>
2265 <v:imagedata src="Combined%20refinement_files/image033.png" o:title=""/>
2266</v:shape><![endif]--><![if !vml]><img width=624 height=535
2267src="Combined%20refinement_files/image034.png" v:shapes="Picture_x0020_24"><![endif]></span></p>
2268
2269<p class=MsoNormal>Again I repositioned the plot and the reflection tick marks.
2270The NXPbSO4.lst file contains the complete refinement results (some lines have
2271been trimmed).</p>
2272
2273<p class=MsoNormal><o:p>&nbsp;</o:p></p>
2274
2275<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'>Refinement
2276results:<o:p></o:p></span></p>
2277
2278<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'>--------------------------------------------------------------------------------------<o:p></o:p></span></p>
2279
2280<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
2281style='mso-spacerun:yes'> </span>Number of function calls: <span class=GramE>9<span
2282style='mso-spacerun:yes'>  </span>No</span>. of observations:<span
2283style='mso-spacerun:yes'>  </span>8870<span style='mso-spacerun:yes'> 
2284</span>No. of parameters:<span style='mso-spacerun:yes'>  </span>41<span
2285style='mso-spacerun:yes'>  </span><o:p></o:p></span></p>
2286
2287<p class=MsoNormal style='text-indent:.5in'><span style='font-size:8.0pt;
2288font-family:"Courier New"'>User rejected:<span style='mso-spacerun:yes'> 
2289</span><span class=GramE>0<span style='mso-spacerun:yes'>  </span>Sp</span>. <span
2290class=SpellE>gp</span>. <span class=GramE>extinct</span>:<span
2291style='mso-spacerun:yes'>  </span>0<o:p></o:p></span></p>
2292
2293<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
2294style='mso-spacerun:yes'> </span>Refinement time =<span
2295style='mso-spacerun:yes'>   </span>49.939s,<span style='mso-spacerun:yes'>  
2296</span>24.969s/cycle, for 2 cycles<o:p></o:p></span></p>
2297
2298<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
2299style='mso-spacerun:yes'> </span><span class=SpellE><span class=GramE>wR</span></span>
2300=<span style='mso-spacerun:yes'>    </span>6.71%, chi**2 =<span
2301style='mso-spacerun:yes'>      </span>45351.4, GOF =<span
2302style='mso-spacerun:yes'>   </span>2.27<o:p></o:p></span></p>
2303
2304<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><o:p>&nbsp;</o:p></span></p>
2305
2306<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
2307style='mso-spacerun:yes'> </span>Phases:<o:p></o:p></span></p>
2308
2309<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
2310style='mso-spacerun:yes'> </span>Result for phase:<span
2311style='mso-spacerun:yes'>  </span>PbSO4<o:p></o:p></span></p>
2312
2313<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'>======================================================================================<o:p></o:p></span></p>
2314
2315<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
2316style='mso-spacerun:yes'> </span>Reciprocal metric tensor: <o:p></o:p></span></p>
2317
2318<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
2319style='mso-spacerun:yes'>  </span><span class=GramE>names :</span><span
2320style='mso-spacerun:yes'>            </span>A11<span
2321style='mso-spacerun:yes'>            </span>A22<span
2322style='mso-spacerun:yes'>            </span>A33<span
2323style='mso-spacerun:yes'>            </span>A12<span
2324style='mso-spacerun:yes'>            </span>A13<span
2325style='mso-spacerun:yes'>            </span>A23<o:p></o:p></span></p>
2326
2327<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
2328style='mso-spacerun:yes'>  </span><span class=GramE>values</span>:<span
2329style='mso-spacerun:yes'>    </span>0.013905220<span
2330style='mso-spacerun:yes'>    </span>0.034311675<span
2331style='mso-spacerun:yes'>    </span>0.020643344<span
2332style='mso-spacerun:yes'>    </span>0.000000000<span
2333style='mso-spacerun:yes'>    </span>0.000000000<span
2334style='mso-spacerun:yes'>    </span>0.000000000<o:p></o:p></span></p>
2335
2336<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
2337style='mso-spacerun:yes'>  </span><span class=SpellE><span class=GramE>esds</span></span><span
2338class=GramE><span style='mso-spacerun:yes'>  </span>:</span><span
2339style='mso-spacerun:yes'>    </span>0.000000318<span
2340style='mso-spacerun:yes'>    </span>0.000000782<span
2341style='mso-spacerun:yes'>    </span>0.000000478<span
2342style='mso-spacerun:yes'>                                             </span><o:p></o:p></span></p>
2343
2344<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
2345style='mso-spacerun:yes'> </span>New unit cell:<o:p></o:p></span></p>
2346
2347<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
2348style='mso-spacerun:yes'>  </span><span class=GramE>names :</span><span
2349style='mso-spacerun:yes'>           </span>a<span
2350style='mso-spacerun:yes'>           </span>b<span
2351style='mso-spacerun:yes'>       </span><span
2352style='mso-spacerun:yes'>    </span>c<span style='mso-spacerun:yes'>      
2353</span>alpha<span style='mso-spacerun:yes'>        </span>beta<span
2354style='mso-spacerun:yes'>       </span>gamma<span
2355style='mso-spacerun:yes'>      </span>Volume<o:p></o:p></span></p>
2356
2357<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
2358style='mso-spacerun:yes'>  </span><span class=GramE>values</span>:<span
2359style='mso-spacerun:yes'>    </span>8.480297<span style='mso-spacerun:yes'>   
2360</span>5.398574<span style='mso-spacerun:yes'>    </span>6.960012<span
2361style='mso-spacerun:yes'>     </span>90.0000<span style='mso-spacerun:yes'>    
2362</span>90.0000<span style='mso-spacerun:yes'>     </span>90.0000<span
2363style='mso-spacerun:yes'>     </span>318.640<o:p></o:p></span></p>
2364
2365<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
2366style='mso-spacerun:yes'>  </span><span class=SpellE><span class=GramE>esds</span></span><span
2367class=GramE><span style='mso-spacerun:yes'>  </span>:</span><span
2368style='mso-spacerun:yes'>    </span>0.000097<span style='mso-spacerun:yes'>   
2369</span>0.000062<span style='mso-spacerun:yes'>    </span>0.000081<span
2370style='mso-spacerun:yes'>                                          
2371</span>0.007<o:p></o:p></span></p>
2372
2373<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><o:p>&nbsp;</o:p></span></p>
2374
2375<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
2376style='mso-spacerun:yes'> </span>Atoms:<o:p></o:p></span></p>
2377
2378<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
2379style='mso-spacerun:yes'>   </span><span class=GramE>name</span><span
2380style='mso-spacerun:yes'>      </span>x<span style='mso-spacerun:yes'>        
2381</span>y<span style='mso-spacerun:yes'>         </span>z<span
2382style='mso-spacerun:yes'>      </span><span class=SpellE>frac</span><span
2383style='mso-spacerun:yes'>   </span><span class=SpellE>Uiso</span><span
2384style='mso-spacerun:yes'>     </span><o:p></o:p></span></p>
2385
2386<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'>--------------------------------------------------------------------------------------<o:p></o:p></span></p>
2387
2388<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
2389style='mso-spacerun:yes'>    </span>Pb1<span style='mso-spacerun:yes'>    
2390</span><span class=SpellE>Pb</span>:<o:p></o:p></span></p>
2391
2392<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
2393style='mso-spacerun:yes'> </span><span class=GramE>values</span>: <span
2394style='mso-spacerun:yes'>  </span>0.18754<span style='mso-spacerun:yes'>  
2395</span>0.25000<span style='mso-spacerun:yes'>   </span>0.16717<span
2396style='mso-spacerun:yes'>   </span>1.000 0.02079<o:p></o:p></span></p>
2397
2398<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
2399style='mso-spacerun:yes'> </span><span class=GramE>sig</span><span
2400style='mso-spacerun:yes'>   </span>:<span style='mso-spacerun:yes'>  
2401</span>0.00008<span style='mso-spacerun:yes'>             </span>0.00012<span
2402style='mso-spacerun:yes'>         </span>0.00023<o:p></o:p></span></p>
2403
2404<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
2405style='mso-spacerun:yes'>     </span>S2<span style='mso-spacerun:yes'>     
2406</span>S:<o:p></o:p></span></p>
2407
2408<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
2409style='mso-spacerun:yes'> </span><span class=GramE>values</span>:<span
2410style='mso-spacerun:yes'>   </span>0.06491<span style='mso-spacerun:yes'>  
2411</span>0.25000<span style='mso-spacerun:yes'>   </span>0.68347<span
2412style='mso-spacerun:yes'>   </span>1.000 0.00718<o:p></o:p></span></p>
2413
2414<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
2415style='mso-spacerun:yes'> </span><span class=GramE>sig</span><span
2416style='mso-spacerun:yes'>   </span>:<span style='mso-spacerun:yes'>  
2417</span>0.00029<span style='mso-spacerun:yes'>             </span>0.00040<span
2418style='mso-spacerun:yes'>         </span>0.00056<o:p></o:p></span></p>
2419
2420<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
2421style='mso-spacerun:yes'>     </span>O3<span style='mso-spacerun:yes'>     
2422</span>O:<o:p></o:p></span></p>
2423
2424<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
2425style='mso-spacerun:yes'> </span><span class=GramE>values</span>:<span
2426style='mso-spacerun:yes'>  </span>-0.09302<span style='mso-spacerun:yes'>  
2427</span>0.25000<span style='mso-spacerun:yes'>   </span>0.59541<span
2428style='mso-spacerun:yes'>   </span>1.000 0.02513<o:p></o:p></span></p>
2429
2430<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
2431style='mso-spacerun:yes'> </span><span class=GramE>sig</span><span
2432style='mso-spacerun:yes'>   </span>:<span style='mso-spacerun:yes'>  
2433</span>0.00021<span style='mso-spacerun:yes'>             </span>0.00022<span
2434style='mso-spacerun:yes'>         </span>0.00047<o:p></o:p></span></p>
2435
2436<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
2437style='mso-spacerun:yes'>     </span>O4<span style='mso-spacerun:yes'>     
2438</span>O:<o:p></o:p></span></p>
2439
2440<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
2441style='mso-spacerun:yes'> </span><span class=GramE>values</span>:<span
2442style='mso-spacerun:yes'>   </span>0.19366<span style='mso-spacerun:yes'>  
2443</span>0.25000<span style='mso-spacerun:yes'>   </span>0.54264<span
2444style='mso-spacerun:yes'>   </span>1.000 0.01767<o:p></o:p></span></p>
2445
2446<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
2447style='mso-spacerun:yes'> </span><span class=GramE>sig</span><span
2448style='mso-spacerun:yes'>   </span>:<span style='mso-spacerun:yes'>  
2449</span>0.00020<span style='mso-spacerun:yes'>             </span>0.00026<span
2450style='mso-spacerun:yes'>         </span>0.00043<o:p></o:p></span></p>
2451
2452<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
2453style='mso-spacerun:yes'>     </span>O5<span style='mso-spacerun:yes'>     
2454</span>O:<o:p></o:p></span></p>
2455
2456<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
2457style='mso-spacerun:yes'> </span><span class=GramE>values</span>:<span
2458style='mso-spacerun:yes'>   </span>0.08086<span style='mso-spacerun:yes'>  
2459</span>0.02693<span style='mso-spacerun:yes'>   </span>0.80927<span
2460style='mso-spacerun:yes'>   </span>1.000 0.01729<o:p></o:p></span></p>
2461
2462<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
2463style='mso-spacerun:yes'> </span><span class=GramE>sig</span><span
2464style='mso-spacerun:yes'>   </span>:<span style='mso-spacerun:yes'>  
2465</span>0.00013<span style='mso-spacerun:yes'>   </span>0.00018<span
2466style='mso-spacerun:yes'>   </span>0.00016<span
2467style='mso-spacerun:yes'>         </span>0.00030<o:p></o:p></span></p>
2468
2469<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><o:p>&nbsp;</o:p></span></p>
2470
2471<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
2472style='mso-spacerun:yes'> </span>Phase:<span style='mso-spacerun:yes'>  </span><span
2473class=GramE>PbSO4<span style='mso-spacerun:yes'>  </span>in</span>
2474histogram:<span style='mso-spacerun:yes'>  </span>PWDR PBSO4.CWN Bank 1<o:p></o:p></span></p>
2475
2476<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'>======================================================================================<o:p></o:p></span></p>
2477
2478<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
2479style='mso-spacerun:yes'> </span>Final refinement RF, RF^2 = 3.91%, 5.31% on
2480198 reflections<o:p></o:p></span></p>
2481
2482<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
2483style='mso-spacerun:yes'> </span>Durbin-Watson statistic = 0.274<o:p></o:p></span></p>
2484
2485<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
2486style='mso-spacerun:yes'> </span>Bragg intensity sum = 4.43e+05<o:p></o:p></span></p>
2487
2488<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><o:p>&nbsp;</o:p></span></p>
2489
2490<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
2491style='mso-spacerun:yes'> </span>Hydrostatic/elastic strain: <o:p></o:p></span></p>
2492
2493<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
2494style='mso-spacerun:yes'> </span><span class=GramE>name<span
2495style='mso-spacerun:yes'>  </span>:</span><span
2496style='mso-spacerun:yes'>         </span>D11<span
2497style='mso-spacerun:yes'>         </span>D22<span
2498style='mso-spacerun:yes'>         </span>D33<o:p></o:p></span></p>
2499
2500<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
2501style='mso-spacerun:yes'> </span><span class=GramE>value :</span><span
2502style='mso-spacerun:yes'>   </span>2.113e-05<span style='mso-spacerun:yes'>  
2503</span>6.043e-05<span style='mso-spacerun:yes'>   </span>3.373e-05<o:p></o:p></span></p>
2504
2505<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
2506style='mso-spacerun:yes'> </span><span class=GramE>sig</span><span
2507style='mso-spacerun:yes'>   </span>:<span style='mso-spacerun:yes'>  
2508</span>6.623e-07<span style='mso-spacerun:yes'>   </span>1.666e-06<span
2509style='mso-spacerun:yes'>   </span>1.027e-06<o:p></o:p></span></p>
2510
2511<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><o:p>&nbsp;</o:p></span></p>
2512
2513<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
2514style='mso-spacerun:yes'> </span>Phase:<span style='mso-spacerun:yes'>  </span><span
2515class=GramE>PbSO4<span style='mso-spacerun:yes'>  </span>in</span>
2516histogram:<span style='mso-spacerun:yes'>  </span>PWDR PBSO4.XRA Bank 1<o:p></o:p></span></p>
2517
2518<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'>======================================================================================<o:p></o:p></span></p>
2519
2520<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
2521style='mso-spacerun:yes'> </span>Final refinement RF, RF^2 = 4.13%, 7.52% on
2522384 reflections<o:p></o:p></span></p>
2523
2524<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
2525style='mso-spacerun:yes'> </span>Durbin-Watson statistic = 0.591<o:p></o:p></span></p>
2526
2527<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
2528style='mso-spacerun:yes'> </span>Bragg intensity sum = 1.62e+06<o:p></o:p></span></p>
2529
2530<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><o:p>&nbsp;</o:p></span></p>
2531
2532<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
2533style='mso-spacerun:yes'> </span>Size model:<span style='mso-spacerun:yes'>    
2534</span>isotropic equatorial:<span style='mso-spacerun:yes'>     </span>0.41766,
2535sig:<span style='mso-spacerun:yes'>  </span>0.1590 LG mix <span class=SpellE><span
2536class=GramE>coeff</span></span><span class=GramE>.:</span><span
2537style='mso-spacerun:yes'>      </span>1.0000<o:p></o:p></span></p>
2538
2539<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><o:p>&nbsp;</o:p></span></p>
2540
2541<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
2542style='mso-spacerun:yes'> </span><span class=SpellE>Mustrain</span> model:
2543isotropic equatorial:<span style='mso-spacerun:yes'>      </span>2164.8,
2544sig:<span style='mso-spacerun:yes'>    </span>76.2 LG mix <span class=SpellE><span
2545class=GramE>coeff</span></span><span class=GramE>.:</span><span
2546style='mso-spacerun:yes'>      </span>1.0000<o:p></o:p></span></p>
2547
2548<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><o:p>&nbsp;</o:p></span></p>
2549
2550<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
2551style='mso-spacerun:yes'> </span>Histogram:<span style='mso-spacerun:yes'> 
2552</span>PWDR PBSO4.CWN Bank <span class=GramE>1<span style='mso-spacerun:yes'> 
2553</span>histogram</span> Id:<span style='mso-spacerun:yes'>  </span>0<o:p></o:p></span></p>
2554
2555<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'>======================================================================================<o:p></o:p></span></p>
2556
2557<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
2558style='mso-spacerun:yes'> </span>PWDR histogram weight factor = 1.000<o:p></o:p></span></p>
2559
2560<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
2561style='mso-spacerun:yes'> </span>Final refinement <span class=SpellE>wR</span>
2562= 4.53% on 2870 observations in this histogram<o:p></o:p></span></p>
2563
2564<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
2565style='mso-spacerun:yes'> </span>Other residuals: R = 3.82%, R-<span
2566class=SpellE>bkg</span> = 3.75%, <span class=SpellE>wR-bkg</span> = 4.53% <span
2567class=SpellE>wRmin</span> = 1.94%<o:p></o:p></span></p>
2568
2569<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
2570style='mso-spacerun:yes'> </span>Instrument type:<span
2571style='mso-spacerun:yes'>  </span>Debye-<span class=SpellE>Scherrer</span><o:p></o:p></span></p>
2572
2573<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><o:p>&nbsp;</o:p></span></p>
2574
2575<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
2576style='mso-spacerun:yes'> </span>Sample Parameters:<o:p></o:p></span></p>
2577
2578<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
2579style='mso-spacerun:yes'> </span><span class=GramE>names :</span><span
2580style='mso-spacerun:yes'>         </span>Scale<span
2581style='mso-spacerun:yes'>    </span>Absorption<span
2582style='mso-spacerun:yes'>     </span><span class=SpellE>DisplaceX</span><span
2583style='mso-spacerun:yes'>     </span><span class=SpellE>DisplaceY</span><o:p></o:p></span></p>
2584
2585<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
2586style='mso-spacerun:yes'> </span><span class=GramE>values</span>:<span
2587style='mso-spacerun:yes'>     </span>9189.5293<span
2588style='mso-spacerun:yes'>        </span>0.0000<span
2589style='mso-spacerun:yes'>     </span>3127.7042<span
2590style='mso-spacerun:yes'>      </span>139.4222<o:p></o:p></span></p>
2591
2592<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
2593style='mso-spacerun:yes'> </span><span class=GramE>sig</span><span
2594style='mso-spacerun:yes'>   </span>:<span style='mso-spacerun:yes'>      
2595</span>30.7115<span style='mso-spacerun:yes'>                    
2596</span>47.0350<span style='mso-spacerun:yes'>       </span>60.2256<o:p></o:p></span></p>
2597
2598<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><o:p>&nbsp;</o:p></span></p>
2599
2600<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
2601style='mso-spacerun:yes'> </span>Instrument Parameters:<o:p></o:p></span></p>
2602
2603<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
2604style='mso-spacerun:yes'> </span><span class=GramE>names :</span><span
2605style='mso-spacerun:yes'>        </span>Bank<span
2606style='mso-spacerun:yes'>         </span>Lam<span style='mso-spacerun:yes'>   
2607</span><span class=SpellE>Polariz</span>.<span style='mso-spacerun:yes'>       
2608</span>SH/L<span style='mso-spacerun:yes'>           </span>U<span
2609style='mso-spacerun:yes'>           </span>V<o:p></o:p></span></p>
2610
2611<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
2612style='mso-spacerun:yes'> </span><span class=GramE>value :</span><span
2613style='mso-spacerun:yes'>    </span>1.000000<span style='mso-spacerun:yes'>   
2614</span>1.909000<span style='mso-spacerun:yes'>    </span>0.000000<span
2615style='mso-spacerun:yes'>    </span>0.002000<span style='mso-spacerun:yes'> 
2616</span>278.278442 -835.168970<o:p></o:p></span></p>
2617
2618<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
2619style='mso-spacerun:yes'> </span><span class=GramE>sig</span><span
2620style='mso-spacerun:yes'>   </span>:<span
2621style='mso-spacerun:yes'>                                                   
2622</span>5.905522<span style='mso-spacerun:yes'>   </span>13.306485<o:p></o:p></span></p>
2623
2624<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><o:p>&nbsp;</o:p></span></p>
2625
2626<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
2627style='mso-spacerun:yes'> </span>Instrument Parameters:<o:p></o:p></span></p>
2628
2629<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
2630style='mso-spacerun:yes'> </span><span class=GramE>names :</span><span
2631style='mso-spacerun:yes'>           </span>W<span
2632style='mso-spacerun:yes'>           </span>X<span
2633style='mso-spacerun:yes'>           </span>Y<span
2634style='mso-spacerun:yes'>        </span>Zero<o:p></o:p></span></p>
2635
2636<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
2637style='mso-spacerun:yes'> </span><span class=GramE>value :</span><span
2638style='mso-spacerun:yes'>  </span>818.353393<span style='mso-spacerun:yes'>   
2639</span>0.000000<span style='mso-spacerun:yes'>    </span>0.000000<span
2640style='mso-spacerun:yes'>   </span>-0.001000<o:p></o:p></span></p>
2641
2642<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
2643style='mso-spacerun:yes'> </span><span class=GramE>sig</span><span
2644style='mso-spacerun:yes'>   </span>:<span style='mso-spacerun:yes'>   
2645</span>6.846250<span
2646style='mso-spacerun:yes'>                                    </span><o:p></o:p></span></p>
2647
2648<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><o:p>&nbsp;</o:p></span></p>
2649
2650<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
2651style='mso-spacerun:yes'> </span>Background function:<span
2652style='mso-spacerun:yes'>  </span><span class=SpellE>chebyschev</span><o:p></o:p></span></p>
2653
2654<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
2655style='mso-spacerun:yes'> </span><span class=GramE>value :</span><span
2656style='mso-spacerun:yes'>      </span>221.8<span style='mso-spacerun:yes'>    
2657</span>36.03<span style='mso-spacerun:yes'>      </span>3.89<o:p></o:p></span></p>
2658
2659<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
2660style='mso-spacerun:yes'> </span><span class=GramE>sig</span><span
2661style='mso-spacerun:yes'>   </span>:<span style='mso-spacerun:yes'>    
2662</span>0.4588<span style='mso-spacerun:yes'>     </span>0.767<span
2663style='mso-spacerun:yes'>     </span>1.254<o:p></o:p></span></p>
2664
2665<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
2666style='mso-spacerun:yes'> </span>Background sums: empirical 6.4e+05, Debye 0,
2667peaks 0, Total 6.4e+05<o:p></o:p></span></p>
2668
2669<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><o:p>&nbsp;</o:p></span></p>
2670
2671<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
2672style='mso-spacerun:yes'> </span>Histogram:<span style='mso-spacerun:yes'> 
2673</span>PWDR PBSO4.XRA Bank <span class=GramE>1<span style='mso-spacerun:yes'> 
2674</span>histogram</span> Id:<span style='mso-spacerun:yes'>  </span>1<o:p></o:p></span></p>
2675
2676<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'>======================================================================================<o:p></o:p></span></p>
2677
2678<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
2679style='mso-spacerun:yes'> </span>PWDR histogram weight factor = 1.000<o:p></o:p></span></p>
2680
2681<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
2682style='mso-spacerun:yes'> </span>Final refinement <span class=SpellE>wR</span>
2683= 11.00% on 6000 observations in this histogram<o:p></o:p></span></p>
2684
2685<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
2686style='mso-spacerun:yes'> </span>Other residuals: R = 8.21%, R-<span
2687class=SpellE>bkg</span> = 8.17%, <span class=SpellE>wR-bkg</span> = 11.00% <span
2688class=SpellE>wRmin</span> = 4.94%<o:p></o:p></span></p>
2689
2690<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
2691style='mso-spacerun:yes'> </span>Instrument type:<span
2692style='mso-spacerun:yes'>  </span>Bragg-Brentano<o:p></o:p></span></p>
2693
2694<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><o:p>&nbsp;</o:p></span></p>
2695
2696<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
2697style='mso-spacerun:yes'> </span>Resonant form factors:<o:p></o:p></span></p>
2698
2699<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
2700style='mso-spacerun:yes'> </span>Element:<span style='mso-spacerun:yes'>      
2701</span><span class=SpellE>Pb</span><span style='mso-spacerun:yes'>       
2702</span>S<span style='mso-spacerun:yes'>        </span>O<o:p></o:p></span></p>
2703
2704<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
2705style='mso-spacerun:yes'> </span><span class=GramE>f</span>'<span
2706style='mso-spacerun:yes'>     </span>:<span style='mso-spacerun:yes'>  
2707</span>-4.078<span style='mso-spacerun:yes'>    </span>0.333<span
2708style='mso-spacerun:yes'>    </span>0.049<o:p></o:p></span></p>
2709
2710<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
2711style='mso-spacerun:yes'> </span><span class=GramE>f</span>&quot;<span
2712style='mso-spacerun:yes'>     </span>:<span style='mso-spacerun:yes'>   
2713</span>8.501<span style='mso-spacerun:yes'>    </span>0.557<span
2714style='mso-spacerun:yes'>    </span>0.032<o:p></o:p></span></p>
2715
2716<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><o:p>&nbsp;</o:p></span></p>
2717
2718<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
2719style='mso-spacerun:yes'> </span>Sample Parameters:<o:p></o:p></span></p>
2720
2721<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
2722style='mso-spacerun:yes'> </span><span class=GramE>names :</span><span
2723style='mso-spacerun:yes'>         </span>Scale<span
2724style='mso-spacerun:yes'>         </span>Shift<span style='mso-spacerun:yes'> 
2725</span>Transparency<span style='mso-spacerun:yes'>    </span><span
2726class=SpellE>SurfRoughA</span><span style='mso-spacerun:yes'>    </span><span
2727class=SpellE>SurfRoughB</span><o:p></o:p></span></p>
2728
2729<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
2730style='mso-spacerun:yes'> </span><span class=GramE>values</span>:<span
2731style='mso-spacerun:yes'>       </span>10.1966<span
2732style='mso-spacerun:yes'>       </span>76.8708<span
2733style='mso-spacerun:yes'>        </span>0.0000<span
2734style='mso-spacerun:yes'>        </span>0.0000<span
2735style='mso-spacerun:yes'>        </span>0.0000<o:p></o:p></span></p>
2736
2737<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
2738style='mso-spacerun:yes'> </span><span class=GramE>sig</span><span
2739style='mso-spacerun:yes'>   </span>:<span style='mso-spacerun:yes'>       
2740</span>0.0271<span style='mso-spacerun:yes'>        </span>0.6243<span
2741style='mso-spacerun:yes'>                                          </span><o:p></o:p></span></p>
2742
2743<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><o:p>&nbsp;</o:p></span></p>
2744
2745<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
2746style='mso-spacerun:yes'> </span>Instrument Parameters:<o:p></o:p></span></p>
2747
2748<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
2749style='mso-spacerun:yes'> </span><span class=GramE>names :</span><span
2750style='mso-spacerun:yes'>           </span>U<span
2751style='mso-spacerun:yes'>           </span>V<span
2752style='mso-spacerun:yes'>           </span>W<span
2753style='mso-spacerun:yes'>           </span>X<span
2754style='mso-spacerun:yes'>           </span>Y<span style='mso-spacerun:yes'>    
2755</span><span style='mso-spacerun:yes'>   </span>Zero<o:p></o:p></span></p>
2756
2757<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
2758style='mso-spacerun:yes'> </span><span class=GramE>value :</span><span
2759style='mso-spacerun:yes'>  </span>-17.638706<span style='mso-spacerun:yes'> 
2760</span>-18.652344<span style='mso-spacerun:yes'>   </span>16.038029<span
2761style='mso-spacerun:yes'>    </span>0.000000<span style='mso-spacerun:yes'>   
2762</span>0.000000<span style='mso-spacerun:yes'>    </span>0.000000<o:p></o:p></span></p>
2763
2764<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
2765style='mso-spacerun:yes'> </span><span class=GramE>sig</span><span
2766style='mso-spacerun:yes'>   </span>:<span style='mso-spacerun:yes'>   
2767</span>0.560028<span style='mso-spacerun:yes'>    </span>1.188957<span
2768style='mso-spacerun:yes'>    </span>0.504758<span
2769style='mso-spacerun:yes'>                                    </span><o:p></o:p></span></p>
2770
2771<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><o:p>&nbsp;</o:p></span></p>
2772
2773<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
2774style='mso-spacerun:yes'> </span>Background function:<span
2775style='mso-spacerun:yes'>  </span><span class=SpellE>chebyschev</span><o:p></o:p></span></p>
2776
2777<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
2778style='mso-spacerun:yes'> </span><span class=GramE>value :</span><span
2779style='mso-spacerun:yes'>      </span>112.2<span style='mso-spacerun:yes'>     
2780</span>74.3<span style='mso-spacerun:yes'>     </span>67.68<o:p></o:p></span></p>
2781
2782<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
2783style='mso-spacerun:yes'> </span><span class=GramE>sig</span><span
2784style='mso-spacerun:yes'>   </span>:<span style='mso-spacerun:yes'>   </span><span
2785style='mso-spacerun:yes'>  </span>0.8828<span style='mso-spacerun:yes'>   
2786</span>0.8594<span style='mso-spacerun:yes'>     </span>1.503<o:p></o:p></span></p>
2787
2788<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
2789style='mso-spacerun:yes'> </span>Background sums: empirical 8.08e+05, Debye 0,
2790peaks 0, Total 8.08e+05</span><b><span style='font-size:9.0pt;font-family:"Courier New"'><o:p></o:p></span></b></p>
2791
2792<h2>Step 10. Fourier calculations and display</h2>
2793
2794<p class=MsoNormal>At the completion of the Rietveld refinement, one of the
2795final processing steps is to extract a set of structure factors for each phase
2796in each powder pattern used in the calculation. These can be found in
2797Reflection Lists in each PWDR item in the GSAS-II data tree. For example, the
2798one for the x-ray data is</p>
2799
2800<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2801 id="Picture_x0020_25" o:spid="_x0000_i1027" type="#_x0000_t75" style='width:468pt;
2802 height:159pt;visibility:visible;mso-wrap-style:square'>
2803 <v:imagedata src="Combined%20refinement_files/image035.png" o:title=""/>
2804</v:shape><![endif]--><![if !vml]><img width=624 height=212
2805src="Combined%20refinement_files/image036.png" v:shapes="Picture_x0020_25"><![endif]></span></p>
2806
2807<p class=MsoNormal>I’ve widened the window so you can see all the columns that
2808are given. With the values of the structure factors and their phases we can now
2809construct density maps for both neutrons and x-rays.</p>
2810
2811<p class=MsoListParagraphCxSpFirst style='text-indent:-.25in;mso-list:l0 level1 lfo6'><![if !supportLists]><span
2812style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span
2813style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Select
2814<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2815mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2816minor-latin'>Phases/PbSO4</span></b> from the <b style='mso-bidi-font-weight:
2817normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2818minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>GSAS-II
2819data tree</span></b>. In the <b style='mso-bidi-font-weight:normal'><span
2820style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2821mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Fourier map
2822controls</span></b> section near the bottom, select <b style='mso-bidi-font-weight:
2823normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2824minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Fobs</span></b>
2825for the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2826mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2827minor-latin'>Map type</span></b>.</p>
2828
2829<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l0 level1 lfo6'><![if !supportLists]><span
2830style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>2.<span
2831style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Select
2832<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2833mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2834minor-latin'>PWDR PBSO4.CWN: BANK1</span></b> for the <b style='mso-bidi-font-weight:
2835normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2836minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Reflection
2837set</span></b>.</p>
2838
2839<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l0 level1 lfo6'><![if !supportLists]><span
2840style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>3.<span
2841style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Select
2842<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2843mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2844minor-latin'>Compute/Fourier map</span></b> from the <b style='mso-bidi-font-weight:
2845normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2846minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>General</span></b>
2847menu. A map will immediately be calculated via fast Fourier transform
2848techniques. If the project is saved, this map will be included in the project
2849file. The console gives a few lines of output:</p>
2850
2851<p class=MsoListParagraphCxSpMiddle><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2852 id="Picture_x0020_26" o:spid="_x0000_i1026" type="#_x0000_t75" style='width:468pt;
2853 height:71.25pt;visibility:visible;mso-wrap-style:square'>
2854 <v:imagedata src="Combined%20refinement_files/image037.png" o:title=""/>
2855</v:shape><![endif]--><![if !vml]><img width=624 height=95
2856src="Combined%20refinement_files/image038.png" v:shapes="Picture_x0020_26"><![endif]></span><span
2857class=GramE>and</span> the plot shows the structure (4 atoms) and a green dot
2858which is the highest density point in the map. NB: it might be hidden
2859underneath at atom.</p>
2860
2861<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l0 level1 lfo6'><![if !supportLists]><span
2862style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>4.<span
2863style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Select
2864<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2865mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2866minor-latin'>Draw Options</span></b> in the <b style='mso-bidi-font-weight:
2867normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2868minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Phase
2869data for PbSO4</span></b> window. Note the additional controls that have
2870appeared</p>
2871
2872<p class=MsoListParagraphCxSpMiddle><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2873 id="Picture_x0020_28" o:spid="_x0000_i1025" type="#_x0000_t75" style='width:468pt;
2874 height:252.75pt;visibility:visible;mso-wrap-style:square'>
2875 <v:imagedata src="Combined%20refinement_files/image039.png" o:title=""/>
2876</v:shape><![endif]--><![if !vml]><img width=624 height=337
2877src="Combined%20refinement_files/image040.png" v:shapes="Picture_x0020_28"><![endif]></span></p>
2878
2879<p class=MsoListParagraphCxSpMiddle>You can lower the contour level and then
2880rotate the drawing around (hold down left mouse button or the mouse wheel) to
2881see the neutron scattering density. It helps to reduce the van der Waals scale
2882to see the density underneath the atoms. You can also slide the structure (hold
2883down right mouse button) to put it where the density is drawn and turning the
2884mouse wheel controls the camera distance (e.g. zoom).</p>
2885
2886<p class=MsoListParagraphCxSpMiddle>Notice that the density (size of point –
2887really a small octahedron) is higher at the <span class=SpellE>Pb</span> atom
2888&amp; lowest for the S atom; these are in proportion to their neutron
2889scattering lengths.</p>
2890
2891<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l0 level1 lfo6'><![if !supportLists]><span
2892style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>5.<span
2893style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Now
2894let’s try the same thing for the x-ray data. Select the <b style='mso-bidi-font-weight:
2895normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2896minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>General</span></b>
2897tab in <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2898mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2899minor-latin'>Phase data for PbSO4</span></b> window. Choose <b
2900style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2901mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2902minor-latin'>PWDR PBSO4.XRA: BANK1</span></b> for the <b style='mso-bidi-font-weight:
2903normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2904minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Reflection
2905set</span></b>. Then select <b style='mso-bidi-font-weight:normal'><span
2906style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2907mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Compute/Fourier
2908map</span></b> from the <b style='mso-bidi-font-weight:normal'><span
2909style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2910mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>General</span></b>
2911menu. A map will be immediately calculated; this will replace the neutron map
2912with the newly made x-ray map. If the project is saved then this map will be in
2913the project. The plot will be redrawn showing the atoms and a small green dot.</p>
2914
2915<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l0 level1 lfo6'><![if !supportLists]><span
2916style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>6.<span
2917style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Again
2918select <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2919mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2920minor-latin'>Draw Options</span></b> tab, adjust the <b style='mso-bidi-font-weight:
2921normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2922minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Contour
2923level</span></b> and move the drawing around to your liking.</p>
2924
2925<p class=MsoListParagraphCxSpLast>This time only the <span class=SpellE>Pb</span>
2926atoms can be seen in the density map, the S atoms are barely visible at the
2927lower contour level setting and the O atoms are almost invisible. This is also
2928expected based on the relative x-ray scattering power of these atoms; Pb with
292982 e<sup>-</sup> far <span class=SpellE>outscatters</span> S (16 e<sup>-</sup>)
2930and O (8 e<sup>-</sup>).</p>
2931
2932</div>
2933
2934</body>
2935
2936</html>
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